Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74244/Gau-3248.inp -scrdir=/home/scan-user-1/run/74244/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3249. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4009605.cx1b/rwf -------------------------------------------------------- # opt=(calcall,ts) freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------- ENDO_PART_2_631G ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.37607 0.78923 -0.51679 H -3.30382 1.13709 -0.07466 H -2.34179 1.18593 -1.52248 C -2.3796 -0.77086 -0.52905 H -2.34017 -1.15206 -1.54057 H -3.31198 -1.12137 -0.09899 C -1.24831 1.36044 0.32306 H -1.08355 2.41929 0.25122 C -0.81383 0.69079 1.4373 H -0.26694 1.21226 2.19795 C -0.8204 -0.70533 1.43015 H -0.27885 -1.23975 2.18559 C -1.25934 -1.35986 0.30848 H -1.10305 -2.41925 0.22562 C 1.45806 1.14569 -0.22171 C 0.34634 0.68622 -1.08514 C 0.34429 -0.68393 -1.08654 C 1.45333 -1.14795 -0.2218 O 2.00243 -0.00242 0.35213 H -0.05797 1.32744 -1.83329 H -0.05892 -1.32281 -1.83736 O 1.87414 2.23767 0.01204 O 1.86346 -2.24192 0.01321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5601 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.783 calculate D2E/DX2 analytically ! ! R6 R(1,20) 2.7196 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.7689 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.085 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.5177 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.7817 calculate D2E/DX2 analytically ! ! R12 R(4,21) 2.7206 calculate D2E/DX2 analytically ! ! R13 R(5,17) 2.7625 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.074 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3707 calculate D2E/DX2 analytically ! ! R16 R(7,15) 2.769 calculate D2E/DX2 analytically ! ! R17 R(7,16) 2.2317 calculate D2E/DX2 analytically ! ! R18 R(7,20) 2.4633 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.8819 calculate D2E/DX2 analytically ! ! R20 R(8,16) 2.6142 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.3962 calculate D2E/DX2 analytically ! ! R23 R(9,15) 2.8497 calculate D2E/DX2 analytically ! ! R24 R(9,16) 2.7765 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.3708 calculate D2E/DX2 analytically ! ! R27 R(11,17) 2.7732 calculate D2E/DX2 analytically ! ! R28 R(11,18) 2.8451 calculate D2E/DX2 analytically ! ! R29 R(13,14) 1.0741 calculate D2E/DX2 analytically ! ! R30 R(13,17) 2.2304 calculate D2E/DX2 analytically ! ! R31 R(13,18) 2.7721 calculate D2E/DX2 analytically ! ! R32 R(13,21) 2.4591 calculate D2E/DX2 analytically ! ! R33 R(14,17) 2.613 calculate D2E/DX2 analytically ! ! R34 R(14,18) 2.8899 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4807 calculate D2E/DX2 analytically ! ! R36 R(15,19) 1.3942 calculate D2E/DX2 analytically ! ! R37 R(15,22) 1.1917 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.3702 calculate D2E/DX2 analytically ! ! R39 R(16,20) 1.0651 calculate D2E/DX2 analytically ! ! R40 R(17,18) 1.4809 calculate D2E/DX2 analytically ! ! R41 R(17,21) 1.0651 calculate D2E/DX2 analytically ! ! R42 R(18,19) 1.394 calculate D2E/DX2 analytically ! ! R43 R(18,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.7621 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7758 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 106.8111 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 158.6768 calculate D2E/DX2 analytically ! ! A5 A(2,1,20) 149.6143 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 111.0702 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 110.666 calculate D2E/DX2 analytically ! ! A8 A(3,1,20) 56.6553 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 112.4808 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 87.9136 calculate D2E/DX2 analytically ! ! A11 A(4,1,20) 101.304 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 111.0797 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 108.7767 calculate D2E/DX2 analytically ! ! A14 A(1,4,13) 112.4624 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 88.1727 calculate D2E/DX2 analytically ! ! A16 A(1,4,21) 101.8131 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 106.7464 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 110.633 calculate D2E/DX2 analytically ! ! A19 A(5,4,21) 56.4768 calculate D2E/DX2 analytically ! ! A20 A(6,4,13) 106.8707 calculate D2E/DX2 analytically ! ! A21 A(6,4,17) 158.5974 calculate D2E/DX2 analytically ! ! A22 A(6,4,21) 149.1042 calculate D2E/DX2 analytically ! ! A23 A(1,7,8) 116.6175 calculate D2E/DX2 analytically ! ! A24 A(1,7,9) 120.0993 calculate D2E/DX2 analytically ! ! A25 A(1,7,15) 126.0293 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 119.1709 calculate D2E/DX2 analytically ! ! A27 A(8,7,20) 83.138 calculate D2E/DX2 analytically ! ! A28 A(9,7,20) 123.4976 calculate D2E/DX2 analytically ! ! A29 A(15,7,20) 49.792 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.0512 calculate D2E/DX2 analytically ! ! A31 A(7,9,11) 118.8745 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 119.4969 calculate D2E/DX2 analytically ! ! A33 A(10,9,15) 85.9126 calculate D2E/DX2 analytically ! ! A34 A(10,9,16) 115.6062 calculate D2E/DX2 analytically ! ! A35 A(11,9,15) 99.2297 calculate D2E/DX2 analytically ! ! A36 A(11,9,16) 89.7517 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.5014 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.891 calculate D2E/DX2 analytically ! ! A39 A(9,11,17) 89.711 calculate D2E/DX2 analytically ! ! A40 A(9,11,18) 98.9042 calculate D2E/DX2 analytically ! ! A41 A(12,11,13) 120.017 calculate D2E/DX2 analytically ! ! A42 A(12,11,17) 115.539 calculate D2E/DX2 analytically ! ! A43 A(12,11,18) 85.8653 calculate D2E/DX2 analytically ! ! A44 A(4,13,11) 120.1716 calculate D2E/DX2 analytically ! ! A45 A(4,13,14) 116.5915 calculate D2E/DX2 analytically ! ! A46 A(4,13,18) 125.95 calculate D2E/DX2 analytically ! ! A47 A(11,13,14) 119.1746 calculate D2E/DX2 analytically ! ! A48 A(11,13,21) 123.4018 calculate D2E/DX2 analytically ! ! A49 A(14,13,21) 82.906 calculate D2E/DX2 analytically ! ! A50 A(18,13,21) 49.7768 calculate D2E/DX2 analytically ! ! A51 A(7,15,19) 111.3775 calculate D2E/DX2 analytically ! ! A52 A(7,15,22) 103.3903 calculate D2E/DX2 analytically ! ! A53 A(8,15,9) 43.2736 calculate D2E/DX2 analytically ! ! A54 A(8,15,19) 129.8458 calculate D2E/DX2 analytically ! ! A55 A(8,15,22) 82.5753 calculate D2E/DX2 analytically ! ! A56 A(9,15,19) 86.5723 calculate D2E/DX2 analytically ! ! A57 A(9,15,22) 108.0848 calculate D2E/DX2 analytically ! ! A58 A(16,15,19) 106.1187 calculate D2E/DX2 analytically ! ! A59 A(16,15,22) 131.3639 calculate D2E/DX2 analytically ! ! A60 A(19,15,22) 122.5149 calculate D2E/DX2 analytically ! ! A61 A(1,16,8) 48.3946 calculate D2E/DX2 analytically ! ! A62 A(1,16,9) 53.533 calculate D2E/DX2 analytically ! ! A63 A(1,16,15) 127.1481 calculate D2E/DX2 analytically ! ! A64 A(1,16,17) 92.0494 calculate D2E/DX2 analytically ! ! A65 A(3,16,7) 49.5678 calculate D2E/DX2 analytically ! ! A66 A(3,16,8) 55.256 calculate D2E/DX2 analytically ! ! A67 A(3,16,9) 74.7834 calculate D2E/DX2 analytically ! ! A68 A(3,16,15) 139.9056 calculate D2E/DX2 analytically ! ! A69 A(3,16,17) 100.3034 calculate D2E/DX2 analytically ! ! A70 A(3,16,20) 53.9755 calculate D2E/DX2 analytically ! ! A71 A(7,16,17) 107.5589 calculate D2E/DX2 analytically ! ! A72 A(8,16,9) 46.0464 calculate D2E/DX2 analytically ! ! A73 A(8,16,17) 131.5023 calculate D2E/DX2 analytically ! ! A74 A(8,16,20) 75.6599 calculate D2E/DX2 analytically ! ! A75 A(9,16,17) 90.1115 calculate D2E/DX2 analytically ! ! A76 A(9,16,20) 118.5917 calculate D2E/DX2 analytically ! ! A77 A(15,16,17) 108.1804 calculate D2E/DX2 analytically ! ! A78 A(15,16,20) 120.5173 calculate D2E/DX2 analytically ! ! A79 A(17,16,20) 126.9252 calculate D2E/DX2 analytically ! ! A80 A(4,17,11) 53.6038 calculate D2E/DX2 analytically ! ! A81 A(4,17,14) 48.4115 calculate D2E/DX2 analytically ! ! A82 A(4,17,16) 91.8629 calculate D2E/DX2 analytically ! ! A83 A(4,17,18) 127.3377 calculate D2E/DX2 analytically ! ! A84 A(5,17,11) 74.9142 calculate D2E/DX2 analytically ! ! A85 A(5,17,13) 49.6667 calculate D2E/DX2 analytically ! ! A86 A(5,17,14) 55.3719 calculate D2E/DX2 analytically ! ! A87 A(5,17,16) 99.8503 calculate D2E/DX2 analytically ! ! A88 A(5,17,18) 140.4083 calculate D2E/DX2 analytically ! ! A89 A(5,17,21) 54.1718 calculate D2E/DX2 analytically ! ! A90 A(11,17,14) 46.0953 calculate D2E/DX2 analytically ! ! A91 A(11,17,16) 90.4252 calculate D2E/DX2 analytically ! ! A92 A(11,17,21) 118.4308 calculate D2E/DX2 analytically ! ! A93 A(13,17,16) 107.6674 calculate D2E/DX2 analytically ! ! A94 A(14,17,16) 131.6377 calculate D2E/DX2 analytically ! ! A95 A(14,17,21) 75.283 calculate D2E/DX2 analytically ! ! A96 A(16,17,18) 108.1572 calculate D2E/DX2 analytically ! ! A97 A(16,17,21) 126.9489 calculate D2E/DX2 analytically ! ! A98 A(18,17,21) 120.4758 calculate D2E/DX2 analytically ! ! A99 A(11,18,14) 43.2479 calculate D2E/DX2 analytically ! ! A100 A(11,18,19) 87.0134 calculate D2E/DX2 analytically ! ! A101 A(11,18,23) 107.6582 calculate D2E/DX2 analytically ! ! A102 A(13,18,19) 111.686 calculate D2E/DX2 analytically ! ! A103 A(13,18,23) 103.2304 calculate D2E/DX2 analytically ! ! A104 A(14,18,19) 130.2569 calculate D2E/DX2 analytically ! ! A105 A(14,18,23) 82.5343 calculate D2E/DX2 analytically ! ! A106 A(17,18,19) 106.1361 calculate D2E/DX2 analytically ! ! A107 A(17,18,23) 131.339 calculate D2E/DX2 analytically ! ! A108 A(19,18,23) 122.5219 calculate D2E/DX2 analytically ! ! A109 A(15,19,18) 110.6993 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 117.6119 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.405 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -117.7756 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,17) -166.2576 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,21) 176.0062 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.3919 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -116.8151 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,13) 125.0044 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,17) 76.5224 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,21) 58.7861 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,5) -124.2709 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,6) 118.5222 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,13) 0.3416 calculate D2E/DX2 analytically ! ! D14 D(7,1,4,17) -48.1404 calculate D2E/DX2 analytically ! ! D15 D(7,1,4,21) -65.8766 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,5) -75.937 calculate D2E/DX2 analytically ! ! D17 D(16,1,4,6) 166.856 calculate D2E/DX2 analytically ! ! D18 D(16,1,4,13) 48.6755 calculate D2E/DX2 analytically ! ! D19 D(16,1,4,17) 0.1935 calculate D2E/DX2 analytically ! ! D20 D(16,1,4,21) -17.5428 calculate D2E/DX2 analytically ! ! D21 D(20,1,4,5) -58.0274 calculate D2E/DX2 analytically ! ! D22 D(20,1,4,6) -175.2344 calculate D2E/DX2 analytically ! ! D23 D(20,1,4,13) 66.5851 calculate D2E/DX2 analytically ! ! D24 D(20,1,4,17) 18.1031 calculate D2E/DX2 analytically ! ! D25 D(20,1,4,21) 0.3668 calculate D2E/DX2 analytically ! ! D26 D(2,1,7,8) -70.3895 calculate D2E/DX2 analytically ! ! D27 D(2,1,7,9) 86.6339 calculate D2E/DX2 analytically ! ! D28 D(2,1,7,15) -174.5517 calculate D2E/DX2 analytically ! ! D29 D(3,1,7,8) 45.4565 calculate D2E/DX2 analytically ! ! D30 D(3,1,7,9) -157.5201 calculate D2E/DX2 analytically ! ! D31 D(3,1,7,15) -58.7057 calculate D2E/DX2 analytically ! ! D32 D(4,1,7,8) 170.3411 calculate D2E/DX2 analytically ! ! D33 D(4,1,7,9) -32.6354 calculate D2E/DX2 analytically ! ! D34 D(4,1,7,15) 66.179 calculate D2E/DX2 analytically ! ! D35 D(2,1,16,8) -6.7413 calculate D2E/DX2 analytically ! ! D36 D(2,1,16,9) 53.3952 calculate D2E/DX2 analytically ! ! D37 D(2,1,16,15) 27.2593 calculate D2E/DX2 analytically ! ! D38 D(2,1,16,17) 142.0184 calculate D2E/DX2 analytically ! ! D39 D(4,1,16,8) -149.1525 calculate D2E/DX2 analytically ! ! D40 D(4,1,16,9) -89.0161 calculate D2E/DX2 analytically ! ! D41 D(4,1,16,15) -115.152 calculate D2E/DX2 analytically ! ! D42 D(4,1,16,17) -0.3928 calculate D2E/DX2 analytically ! ! D43 D(1,4,13,11) 32.123 calculate D2E/DX2 analytically ! ! D44 D(1,4,13,14) -170.7198 calculate D2E/DX2 analytically ! ! D45 D(1,4,13,18) -66.2368 calculate D2E/DX2 analytically ! ! D46 D(5,4,13,11) 156.9809 calculate D2E/DX2 analytically ! ! D47 D(5,4,13,14) -45.8618 calculate D2E/DX2 analytically ! ! D48 D(5,4,13,18) 58.6212 calculate D2E/DX2 analytically ! ! D49 D(6,4,13,11) -87.1752 calculate D2E/DX2 analytically ! ! D50 D(6,4,13,14) 69.9821 calculate D2E/DX2 analytically ! ! D51 D(6,4,13,18) 174.4651 calculate D2E/DX2 analytically ! ! D52 D(1,4,17,11) 88.7619 calculate D2E/DX2 analytically ! ! D53 D(1,4,17,14) 148.9177 calculate D2E/DX2 analytically ! ! D54 D(1,4,17,16) -0.3929 calculate D2E/DX2 analytically ! ! D55 D(1,4,17,18) 114.2501 calculate D2E/DX2 analytically ! ! D56 D(6,4,17,11) -54.4746 calculate D2E/DX2 analytically ! ! D57 D(6,4,17,14) 5.6811 calculate D2E/DX2 analytically ! ! D58 D(6,4,17,16) -143.6294 calculate D2E/DX2 analytically ! ! D59 D(6,4,17,18) -28.9865 calculate D2E/DX2 analytically ! ! D60 D(1,7,9,10) -159.9537 calculate D2E/DX2 analytically ! ! D61 D(1,7,9,11) 34.4343 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,10) -3.5115 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,11) -169.1235 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,10) 98.3387 calculate D2E/DX2 analytically ! ! D65 D(20,7,9,11) -67.2733 calculate D2E/DX2 analytically ! ! D66 D(1,7,15,19) -89.5097 calculate D2E/DX2 analytically ! ! D67 D(1,7,15,22) 137.1327 calculate D2E/DX2 analytically ! ! D68 D(20,7,15,19) -123.8287 calculate D2E/DX2 analytically ! ! D69 D(20,7,15,22) 102.8138 calculate D2E/DX2 analytically ! ! D70 D(16,7,20,1) 115.6626 calculate D2E/DX2 analytically ! ! D71 D(7,8,15,16) 54.1464 calculate D2E/DX2 analytically ! ! D72 D(7,9,11,12) 165.7194 calculate D2E/DX2 analytically ! ! D73 D(7,9,11,13) 0.0895 calculate D2E/DX2 analytically ! ! D74 D(7,9,11,17) 46.2141 calculate D2E/DX2 analytically ! ! D75 D(7,9,11,18) 75.4448 calculate D2E/DX2 analytically ! ! D76 D(10,9,11,12) 0.0262 calculate D2E/DX2 analytically ! ! D77 D(10,9,11,13) -165.6037 calculate D2E/DX2 analytically ! ! D78 D(10,9,11,17) -119.4791 calculate D2E/DX2 analytically ! ! D79 D(10,9,11,18) -90.2484 calculate D2E/DX2 analytically ! ! D80 D(15,9,11,12) 90.5394 calculate D2E/DX2 analytically ! ! D81 D(15,9,11,13) -75.0904 calculate D2E/DX2 analytically ! ! D82 D(15,9,11,17) -28.9658 calculate D2E/DX2 analytically ! ! D83 D(15,9,11,18) 0.2648 calculate D2E/DX2 analytically ! ! D84 D(16,9,11,12) 119.6364 calculate D2E/DX2 analytically ! ! D85 D(16,9,11,13) -45.9935 calculate D2E/DX2 analytically ! ! D86 D(16,9,11,17) 0.1311 calculate D2E/DX2 analytically ! ! D87 D(16,9,11,18) 29.3618 calculate D2E/DX2 analytically ! ! D88 D(10,9,15,8) -95.5888 calculate D2E/DX2 analytically ! ! D89 D(10,9,15,19) 84.5304 calculate D2E/DX2 analytically ! ! D90 D(10,9,15,22) -38.6247 calculate D2E/DX2 analytically ! ! D91 D(11,9,15,8) 145.1695 calculate D2E/DX2 analytically ! ! D92 D(11,9,15,19) -34.7113 calculate D2E/DX2 analytically ! ! D93 D(11,9,15,22) -157.8664 calculate D2E/DX2 analytically ! ! D94 D(10,9,16,1) -144.8476 calculate D2E/DX2 analytically ! ! D95 D(10,9,16,3) -136.6626 calculate D2E/DX2 analytically ! ! D96 D(10,9,16,8) -80.5918 calculate D2E/DX2 analytically ! ! D97 D(10,9,16,17) 122.6861 calculate D2E/DX2 analytically ! ! D98 D(10,9,16,20) -104.057 calculate D2E/DX2 analytically ! ! D99 D(11,9,16,1) 92.2008 calculate D2E/DX2 analytically ! ! D100 D(11,9,16,3) 100.3858 calculate D2E/DX2 analytically ! ! D101 D(11,9,16,8) 156.4567 calculate D2E/DX2 analytically ! ! D102 D(11,9,16,17) -0.2654 calculate D2E/DX2 analytically ! ! D103 D(11,9,16,20) 132.9915 calculate D2E/DX2 analytically ! ! D104 D(9,11,13,4) -34.3919 calculate D2E/DX2 analytically ! ! D105 D(9,11,13,14) 169.0349 calculate D2E/DX2 analytically ! ! D106 D(9,11,13,21) 67.5721 calculate D2E/DX2 analytically ! ! D107 D(12,11,13,4) 160.054 calculate D2E/DX2 analytically ! ! D108 D(12,11,13,14) 3.4807 calculate D2E/DX2 analytically ! ! D109 D(12,11,13,21) -97.9821 calculate D2E/DX2 analytically ! ! D110 D(9,11,17,4) -92.2667 calculate D2E/DX2 analytically ! ! D111 D(9,11,17,5) -100.3551 calculate D2E/DX2 analytically ! ! D112 D(9,11,17,14) -156.4789 calculate D2E/DX2 analytically ! ! D113 D(9,11,17,16) -0.2657 calculate D2E/DX2 analytically ! ! D114 D(9,11,17,21) -133.7046 calculate D2E/DX2 analytically ! ! D115 D(12,11,17,4) 144.8201 calculate D2E/DX2 analytically ! ! D116 D(12,11,17,5) 136.7317 calculate D2E/DX2 analytically ! ! D117 D(12,11,17,14) 80.6079 calculate D2E/DX2 analytically ! ! D118 D(12,11,17,16) -123.179 calculate D2E/DX2 analytically ! ! D119 D(12,11,17,21) 103.3821 calculate D2E/DX2 analytically ! ! D120 D(9,11,18,14) -145.2261 calculate D2E/DX2 analytically ! ! D121 D(9,11,18,19) 34.0288 calculate D2E/DX2 analytically ! ! D122 D(9,11,18,23) 157.2836 calculate D2E/DX2 analytically ! ! D123 D(12,11,18,14) 95.5366 calculate D2E/DX2 analytically ! ! D124 D(12,11,18,19) -85.2085 calculate D2E/DX2 analytically ! ! D125 D(12,11,18,23) 38.0463 calculate D2E/DX2 analytically ! ! D126 D(4,13,18,19) 88.6366 calculate D2E/DX2 analytically ! ! D127 D(4,13,18,23) -137.904 calculate D2E/DX2 analytically ! ! D128 D(21,13,18,19) 123.6586 calculate D2E/DX2 analytically ! ! D129 D(21,13,18,23) -102.882 calculate D2E/DX2 analytically ! ! D130 D(17,13,21,4) -115.1363 calculate D2E/DX2 analytically ! ! D131 D(13,14,17,18) 112.8478 calculate D2E/DX2 analytically ! ! D132 D(19,15,16,1) 102.1158 calculate D2E/DX2 analytically ! ! D133 D(19,15,16,3) 127.9262 calculate D2E/DX2 analytically ! ! D134 D(19,15,16,17) -5.1034 calculate D2E/DX2 analytically ! ! D135 D(19,15,16,20) -163.1666 calculate D2E/DX2 analytically ! ! D136 D(22,15,16,1) -77.3013 calculate D2E/DX2 analytically ! ! D137 D(22,15,16,3) -51.4909 calculate D2E/DX2 analytically ! ! D138 D(22,15,16,17) 175.4795 calculate D2E/DX2 analytically ! ! D139 D(22,15,16,20) 17.4163 calculate D2E/DX2 analytically ! ! D140 D(7,15,19,18) 64.93 calculate D2E/DX2 analytically ! ! D141 D(8,15,19,18) 78.5046 calculate D2E/DX2 analytically ! ! D142 D(9,15,19,18) 78.6109 calculate D2E/DX2 analytically ! ! D143 D(16,15,19,18) 8.4354 calculate D2E/DX2 analytically ! ! D144 D(22,15,19,18) -172.0834 calculate D2E/DX2 analytically ! ! D145 D(1,16,17,4) 0.2203 calculate D2E/DX2 analytically ! ! D146 D(1,16,17,5) 21.3819 calculate D2E/DX2 analytically ! ! D147 D(1,16,17,11) -53.3772 calculate D2E/DX2 analytically ! ! D148 D(1,16,17,13) -29.2626 calculate D2E/DX2 analytically ! ! D149 D(1,16,17,14) -30.4951 calculate D2E/DX2 analytically ! ! D150 D(1,16,17,18) -130.2685 calculate D2E/DX2 analytically ! ! D151 D(1,16,17,21) 73.5886 calculate D2E/DX2 analytically ! ! D152 D(3,16,17,4) -20.8177 calculate D2E/DX2 analytically ! ! D153 D(3,16,17,5) 0.3438 calculate D2E/DX2 analytically ! ! D154 D(3,16,17,11) -74.4152 calculate D2E/DX2 analytically ! ! D155 D(3,16,17,13) -50.3007 calculate D2E/DX2 analytically ! ! D156 D(3,16,17,14) -51.5331 calculate D2E/DX2 analytically ! ! D157 D(3,16,17,18) -151.3066 calculate D2E/DX2 analytically ! ! D158 D(3,16,17,21) 52.5505 calculate D2E/DX2 analytically ! ! D159 D(7,16,17,4) 29.8462 calculate D2E/DX2 analytically ! ! D160 D(7,16,17,5) 51.0078 calculate D2E/DX2 analytically ! ! D161 D(7,16,17,11) -23.7512 calculate D2E/DX2 analytically ! ! D162 D(7,16,17,13) 0.3633 calculate D2E/DX2 analytically ! ! D163 D(7,16,17,14) -0.8692 calculate D2E/DX2 analytically ! ! D164 D(7,16,17,18) -100.6426 calculate D2E/DX2 analytically ! ! D165 D(7,16,17,21) 103.2145 calculate D2E/DX2 analytically ! ! D166 D(8,16,17,4) 31.4052 calculate D2E/DX2 analytically ! ! D167 D(8,16,17,5) 52.5668 calculate D2E/DX2 analytically ! ! D168 D(8,16,17,11) -22.1923 calculate D2E/DX2 analytically ! ! D169 D(8,16,17,13) 1.9223 calculate D2E/DX2 analytically ! ! D170 D(8,16,17,14) 0.6898 calculate D2E/DX2 analytically ! ! D171 D(8,16,17,18) -99.0836 calculate D2E/DX2 analytically ! ! D172 D(8,16,17,21) 104.7735 calculate D2E/DX2 analytically ! ! D173 D(9,16,17,4) 53.7311 calculate D2E/DX2 analytically ! ! D174 D(9,16,17,5) 74.8927 calculate D2E/DX2 analytically ! ! D175 D(9,16,17,11) 0.1336 calculate D2E/DX2 analytically ! ! D176 D(9,16,17,13) 24.2482 calculate D2E/DX2 analytically ! ! D177 D(9,16,17,14) 23.0157 calculate D2E/DX2 analytically ! ! D178 D(9,16,17,18) -76.7577 calculate D2E/DX2 analytically ! ! D179 D(9,16,17,21) 127.0994 calculate D2E/DX2 analytically ! ! D180 D(15,16,17,4) 130.5937 calculate D2E/DX2 analytically ! ! D181 D(15,16,17,5) 151.7553 calculate D2E/DX2 analytically ! ! D182 D(15,16,17,11) 76.9962 calculate D2E/DX2 analytically ! ! D183 D(15,16,17,13) 101.1107 calculate D2E/DX2 analytically ! ! D184 D(15,16,17,14) 99.8783 calculate D2E/DX2 analytically ! ! D185 D(15,16,17,18) 0.1049 calculate D2E/DX2 analytically ! ! D186 D(15,16,17,21) -156.038 calculate D2E/DX2 analytically ! ! D187 D(20,16,17,4) -73.1461 calculate D2E/DX2 analytically ! ! D188 D(20,16,17,5) -51.9845 calculate D2E/DX2 analytically ! ! D189 D(20,16,17,11) -126.7436 calculate D2E/DX2 analytically ! ! D190 D(20,16,17,13) -102.629 calculate D2E/DX2 analytically ! ! D191 D(20,16,17,14) -103.8615 calculate D2E/DX2 analytically ! ! D192 D(20,16,17,18) 156.3651 calculate D2E/DX2 analytically ! ! D193 D(20,16,17,21) 0.2222 calculate D2E/DX2 analytically ! ! D194 D(4,17,18,19) -102.1175 calculate D2E/DX2 analytically ! ! D195 D(4,17,18,23) 77.2418 calculate D2E/DX2 analytically ! ! D196 D(5,17,18,19) -127.8364 calculate D2E/DX2 analytically ! ! D197 D(5,17,18,23) 51.5228 calculate D2E/DX2 analytically ! ! D198 D(16,17,18,19) 4.9325 calculate D2E/DX2 analytically ! ! D199 D(16,17,18,23) -175.7083 calculate D2E/DX2 analytically ! ! D200 D(21,17,18,19) 162.9053 calculate D2E/DX2 analytically ! ! D201 D(21,17,18,23) -17.7354 calculate D2E/DX2 analytically ! ! D202 D(11,18,19,15) -78.7187 calculate D2E/DX2 analytically ! ! D203 D(13,18,19,15) -64.7342 calculate D2E/DX2 analytically ! ! D204 D(14,18,19,15) -78.0498 calculate D2E/DX2 analytically ! ! D205 D(17,18,19,15) -8.3745 calculate D2E/DX2 analytically ! ! D206 D(23,18,19,15) 172.1961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -2.376069 0.789232 -0.516789 2 1 0 -3.303821 1.137089 -0.074657 3 1 0 -2.341786 1.185932 -1.522477 4 6 0 -2.379595 -0.770859 -0.529045 5 1 0 -2.340172 -1.152062 -1.540571 6 1 0 -3.311982 -1.121372 -0.098986 7 6 0 -1.248307 1.360443 0.323061 8 1 0 -1.083546 2.419289 0.251223 9 6 0 -0.813832 0.690790 1.437304 10 1 0 -0.266936 1.212258 2.197946 11 6 0 -0.820399 -0.705333 1.430152 12 1 0 -0.278846 -1.239753 2.185591 13 6 0 -1.259342 -1.359857 0.308479 14 1 0 -1.103054 -2.419247 0.225616 15 6 0 1.458061 1.145685 -0.221712 16 6 0 0.346338 0.686220 -1.085142 17 6 0 0.344293 -0.683931 -1.086535 18 6 0 1.453334 -1.147951 -0.221795 19 8 0 2.002426 -0.002421 0.352130 20 1 0 -0.057969 1.327443 -1.833289 21 1 0 -0.058915 -1.322815 -1.837358 22 8 0 1.874135 2.237671 0.012044 23 8 0 1.863455 -2.241924 0.013214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084993 0.000000 3 H 1.081644 1.738988 0.000000 4 C 1.560143 2.168163 2.194850 0.000000 5 H 2.195004 2.884049 2.338065 1.081691 0.000000 6 H 2.168157 2.258608 2.879455 1.084968 1.738829 7 C 1.517721 2.105518 2.152246 2.558974 3.313303 8 H 2.217554 2.584542 2.500070 3.530667 4.188578 9 C 2.503748 2.947075 3.367508 2.907672 3.820151 10 H 3.463695 3.793817 4.259958 3.979015 4.885164 11 C 2.905928 3.438947 3.822241 2.504764 3.366672 12 H 3.977183 4.461903 4.887683 3.464428 4.259230 13 C 2.558658 3.249836 3.317398 1.517674 2.151827 14 H 3.530732 4.192978 4.193758 2.217263 2.501127 15 C 3.861953 4.764160 4.016522 4.300605 4.630941 16 C 2.783009 3.814188 2.768933 3.140547 3.286949 17 C 3.145662 4.201042 3.301735 2.781711 2.762544 18 C 4.301631 5.279544 4.641306 3.863670 4.016202 19 O 4.533537 5.443978 4.878373 4.535314 4.874644 20 H 2.719638 3.696563 2.309210 3.390261 3.382615 21 H 3.402035 4.437077 3.406532 2.720641 2.306810 22 O 4.521270 5.294340 4.608135 5.238154 5.626837 23 O 5.238547 6.174642 5.638493 4.523445 4.612216 6 7 8 9 10 6 H 0.000000 7 C 3.255194 0.000000 8 H 4.198197 1.073994 0.000000 9 C 3.447444 1.370671 2.113585 0.000000 10 H 4.471469 2.121377 2.431771 1.072195 0.000000 11 C 2.952853 2.382475 3.349983 1.396157 2.138454 12 H 3.799108 3.342138 4.216386 2.138490 2.452071 13 C 2.106237 2.720361 3.783666 2.382830 3.342264 14 H 2.582481 3.783735 4.838643 3.350248 4.216278 15 C 5.282795 2.768994 2.881927 2.849695 2.972338 16 C 4.198000 2.231705 2.614186 2.776463 3.381048 17 C 3.812474 2.950051 3.668555 3.098528 3.841477 18 C 4.766972 3.726630 4.402807 3.357621 3.792765 19 O 5.449632 3.524984 3.924040 3.096685 3.167410 20 H 4.426410 2.463298 2.566929 3.416640 4.038290 21 H 3.693908 3.644439 4.406288 3.917641 4.770067 22 O 6.179912 3.258206 2.972890 3.413118 3.227046 23 O 5.296544 4.770337 5.519816 4.218615 4.609012 11 12 13 14 15 11 C 0.000000 12 H 1.072181 0.000000 13 C 1.370848 2.121166 0.000000 14 H 2.113836 2.431466 1.074057 0.000000 15 C 3.368428 3.808185 3.734049 4.412273 0.000000 16 C 3.102322 3.846807 2.950732 3.669162 1.480725 17 C 2.773208 3.376989 2.230378 2.613020 2.309956 18 C 2.845119 2.967219 2.772130 2.889895 2.293641 19 O 3.102347 3.177542 3.533223 3.937138 1.394194 20 H 3.919633 4.773959 3.640336 4.401020 2.220037 21 H 3.411416 4.029812 2.459067 2.558955 3.317382 22 O 4.234716 4.631643 4.780038 5.531379 1.191718 23 O 3.401749 3.211390 3.258387 2.979385 3.419858 16 17 18 19 20 16 C 0.000000 17 C 1.370153 0.000000 18 C 2.309760 1.480899 0.000000 19 O 2.298392 2.298612 1.393962 0.000000 20 H 1.065061 2.182907 3.317910 3.284787 0.000000 21 H 2.183181 1.065122 2.219801 3.284269 2.650261 22 O 2.438233 3.476069 3.419677 2.269390 2.822551 23 O 3.475925 2.438164 1.191724 2.269262 4.454417 21 22 23 21 H 0.000000 22 O 4.453541 0.000000 23 O 2.822213 4.479608 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 2.376069 -0.789232 -0.516789 2 1 0 3.303821 -1.137089 -0.074657 3 1 0 2.341786 -1.185932 -1.522477 4 6 0 2.379595 0.770859 -0.529045 5 1 0 2.340172 1.152062 -1.540571 6 1 0 3.311982 1.121372 -0.098986 7 6 0 1.248307 -1.360443 0.323061 8 1 0 1.083546 -2.419289 0.251223 9 6 0 0.813832 -0.690790 1.437304 10 1 0 0.266936 -1.212258 2.197946 11 6 0 0.820399 0.705333 1.430152 12 1 0 0.278846 1.239753 2.185591 13 6 0 1.259342 1.359857 0.308479 14 1 0 1.103054 2.419247 0.225616 15 6 0 -1.458061 -1.145685 -0.221712 16 6 0 -0.346338 -0.686220 -1.085142 17 6 0 -0.344293 0.683931 -1.086535 18 6 0 -1.453334 1.147951 -0.221795 19 8 0 -2.002426 0.002421 0.352130 20 1 0 0.057969 -1.327443 -1.833289 21 1 0 0.058915 1.322815 -1.837358 22 8 0 -1.874135 -2.237671 0.012044 23 8 0 -1.863455 2.241924 0.013214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366932 0.8950121 0.6725652 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6956899771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678788415 A.U. after 16 cycles Convg = 0.3367D-08 -V/T = 2.0083 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422479. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.64D+02 7.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.95D+01 6.74D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 5.55D-01 1.13D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.69D-03 1.46D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.68D-06 5.36D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.81D-09 1.43D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.33D-12 3.14D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 5.58D-15 9.86D-09. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 106.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20014 -19.14574 -19.14572 -10.32302 -10.32299 Alpha occ. eigenvalues -- -10.22641 -10.22623 -10.21998 -10.21931 -10.21327 Alpha occ. eigenvalues -- -10.21308 -10.20292 -10.20236 -1.12531 -1.06313 Alpha occ. eigenvalues -- -1.02431 -0.87758 -0.81787 -0.77427 -0.77397 Alpha occ. eigenvalues -- -0.68645 -0.64475 -0.62461 -0.61850 -0.57776 Alpha occ. eigenvalues -- -0.53885 -0.50471 -0.49858 -0.49309 -0.47310 Alpha occ. eigenvalues -- -0.46298 -0.44651 -0.44175 -0.43782 -0.42888 Alpha occ. eigenvalues -- -0.41870 -0.40369 -0.38771 -0.38453 -0.36510 Alpha occ. eigenvalues -- -0.35729 -0.34461 -0.31849 -0.29897 -0.27370 Alpha occ. eigenvalues -- -0.26679 -0.24332 Alpha virt. eigenvalues -- -0.06088 -0.04633 0.02066 0.05582 0.06115 Alpha virt. eigenvalues -- 0.10098 0.10816 0.11091 0.12746 0.14261 Alpha virt. eigenvalues -- 0.14528 0.15839 0.16914 0.17933 0.18461 Alpha virt. eigenvalues -- 0.20349 0.21536 0.22561 0.22940 0.25529 Alpha virt. eigenvalues -- 0.27804 0.28809 0.31087 0.32826 0.39862 Alpha virt. eigenvalues -- 0.40595 0.42740 0.45269 0.45845 0.46940 Alpha virt. eigenvalues -- 0.48035 0.50268 0.52591 0.53948 0.54487 Alpha virt. eigenvalues -- 0.55807 0.57484 0.57545 0.59764 0.62464 Alpha virt. eigenvalues -- 0.62706 0.64269 0.64698 0.66675 0.68618 Alpha virt. eigenvalues -- 0.70151 0.72331 0.74233 0.75658 0.77069 Alpha virt. eigenvalues -- 0.77649 0.79501 0.82704 0.82790 0.82980 Alpha virt. eigenvalues -- 0.83648 0.84133 0.85759 0.86612 0.87012 Alpha virt. eigenvalues -- 0.87348 0.88525 0.89916 0.91344 0.92899 Alpha virt. eigenvalues -- 0.94561 0.95797 0.98231 1.01230 1.03291 Alpha virt. eigenvalues -- 1.04825 1.05221 1.08244 1.08719 1.08997 Alpha virt. eigenvalues -- 1.16700 1.19131 1.19397 1.20772 1.25738 Alpha virt. eigenvalues -- 1.26655 1.31690 1.35511 1.37414 1.39634 Alpha virt. eigenvalues -- 1.40969 1.41270 1.44119 1.45399 1.50015 Alpha virt. eigenvalues -- 1.50197 1.54522 1.55767 1.62993 1.63840 Alpha virt. eigenvalues -- 1.69661 1.72685 1.73064 1.73219 1.76794 Alpha virt. eigenvalues -- 1.77719 1.78461 1.80349 1.80748 1.82748 Alpha virt. eigenvalues -- 1.83023 1.86534 1.87439 1.88530 1.91514 Alpha virt. eigenvalues -- 1.94682 1.96781 1.98753 1.99834 2.02907 Alpha virt. eigenvalues -- 2.05482 2.07385 2.08555 2.11038 2.11277 Alpha virt. eigenvalues -- 2.16904 2.17743 2.23086 2.24162 2.26412 Alpha virt. eigenvalues -- 2.28489 2.30740 2.30902 2.32966 2.38378 Alpha virt. eigenvalues -- 2.38965 2.40790 2.43365 2.44412 2.49147 Alpha virt. eigenvalues -- 2.53781 2.59478 2.60502 2.64422 2.65628 Alpha virt. eigenvalues -- 2.67079 2.68260 2.68763 2.71296 2.71695 Alpha virt. eigenvalues -- 2.74820 2.83325 2.86105 2.91364 2.95371 Alpha virt. eigenvalues -- 3.00609 3.06004 3.12777 3.16016 3.24912 Alpha virt. eigenvalues -- 4.08170 4.12808 4.12873 4.18892 4.30742 Alpha virt. eigenvalues -- 4.39487 4.43076 4.43880 4.55003 4.57085 Alpha virt. eigenvalues -- 4.58317 4.76297 4.95220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059554 0.375653 0.366363 0.330885 -0.029768 -0.031869 2 H 0.375653 0.567700 -0.037319 -0.031897 0.004342 -0.011492 3 H 0.366363 -0.037319 0.583505 -0.029789 -0.009462 0.004295 4 C 0.330885 -0.031897 -0.029789 5.059905 0.366232 0.375638 5 H -0.029768 0.004342 -0.009462 0.366232 0.583855 -0.037374 6 H -0.031869 -0.011492 0.004295 0.375638 -0.037374 0.567533 7 C 0.373030 -0.034857 -0.033817 -0.030881 0.001337 0.001467 8 H -0.046191 -0.000648 -0.001238 0.004786 -0.000151 -0.000103 9 C -0.029790 -0.005985 0.003532 -0.030244 0.000864 0.001832 10 H 0.005461 -0.000118 -0.000161 -0.000088 0.000014 0.000000 11 C -0.030138 0.001877 0.000855 -0.029711 0.003505 -0.005881 12 H -0.000089 0.000000 0.000013 0.005460 -0.000161 -0.000120 13 C -0.030973 0.001403 0.001395 0.372909 -0.033942 -0.034685 14 H 0.004788 -0.000103 -0.000150 -0.046268 -0.001186 -0.000677 15 C 0.000685 -0.000033 0.000326 0.000174 -0.000026 0.000003 16 C -0.013806 0.002314 -0.005431 -0.011882 0.001277 0.000253 17 C -0.011848 0.000250 0.001246 -0.013991 -0.005490 0.002315 18 C 0.000176 0.000003 -0.000026 0.000715 0.000336 -0.000034 19 O -0.000004 0.000000 0.000001 -0.000005 0.000001 0.000000 20 H -0.003466 0.000102 0.004570 -0.000529 -0.000224 0.000010 21 H -0.000509 0.000011 -0.000219 -0.003582 0.004604 0.000103 22 O 0.000138 -0.000002 0.000006 -0.000001 0.000000 0.000000 23 O -0.000001 0.000000 0.000000 0.000138 0.000006 -0.000002 7 8 9 10 11 12 1 C 0.373030 -0.046191 -0.029790 0.005461 -0.030138 -0.000089 2 H -0.034857 -0.000648 -0.005985 -0.000118 0.001877 0.000000 3 H -0.033817 -0.001238 0.003532 -0.000161 0.000855 0.000013 4 C -0.030881 0.004786 -0.030244 -0.000088 -0.029711 0.005460 5 H 0.001337 -0.000151 0.000864 0.000014 0.003505 -0.000161 6 H 0.001467 -0.000103 0.001832 0.000000 -0.005881 -0.000120 7 C 4.994232 0.365961 0.554632 -0.050177 -0.041872 0.006160 8 H 0.365961 0.558959 -0.039581 -0.007290 0.007299 -0.000136 9 C 0.554632 -0.039581 4.894058 0.375384 0.512763 -0.047180 10 H -0.050177 -0.007290 0.375384 0.558523 -0.047147 -0.006771 11 C -0.041872 0.007299 0.512763 -0.047147 4.893451 0.375408 12 H 0.006160 -0.000136 -0.047180 -0.006771 0.375408 0.558371 13 C -0.022921 0.000235 -0.041937 0.006146 0.554931 -0.050199 14 H 0.000233 -0.000004 0.007293 -0.000137 -0.039527 -0.007288 15 C -0.006957 -0.000295 -0.003578 0.002208 -0.001418 -0.000079 16 C 0.100011 -0.015587 -0.004977 0.000667 -0.035191 -0.000046 17 C -0.021695 0.001772 -0.035221 -0.000043 -0.004848 0.000653 18 C 0.000451 -0.000021 -0.001559 -0.000088 -0.003446 0.002231 19 O -0.003315 0.000126 0.004909 -0.000604 0.004590 -0.000626 20 H -0.009770 -0.000365 0.000456 -0.000098 0.000767 0.000008 21 H 0.000913 -0.000051 0.000783 0.000009 0.000426 -0.000099 22 O -0.003814 0.004012 -0.003748 0.000640 0.000202 0.000002 23 O 0.000040 0.000000 0.000197 0.000002 -0.003806 0.000689 13 14 15 16 17 18 1 C -0.030973 0.004788 0.000685 -0.013806 -0.011848 0.000176 2 H 0.001403 -0.000103 -0.000033 0.002314 0.000250 0.000003 3 H 0.001395 -0.000150 0.000326 -0.005431 0.001246 -0.000026 4 C 0.372909 -0.046268 0.000174 -0.011882 -0.013991 0.000715 5 H -0.033942 -0.001186 -0.000026 0.001277 -0.005490 0.000336 6 H -0.034685 -0.000677 0.000003 0.000253 0.002315 -0.000034 7 C -0.022921 0.000233 -0.006957 0.100011 -0.021695 0.000451 8 H 0.000235 -0.000004 -0.000295 -0.015587 0.001772 -0.000021 9 C -0.041937 0.007293 -0.003578 -0.004977 -0.035221 -0.001559 10 H 0.006146 -0.000137 0.002208 0.000667 -0.000043 -0.000088 11 C 0.554931 -0.039527 -0.001418 -0.035191 -0.004848 -0.003446 12 H -0.050199 -0.007288 -0.000079 -0.000046 0.000653 0.002231 13 C 4.993486 0.365941 0.000467 -0.021786 0.100468 -0.007343 14 H 0.365941 0.559159 -0.000024 0.001785 -0.015489 -0.000316 15 C 0.000467 -0.000024 4.298691 0.324715 -0.028650 -0.025422 16 C -0.021786 0.001785 0.324715 5.409510 0.372219 -0.028910 17 C 0.100468 -0.015489 -0.028650 0.372219 5.410200 0.324645 18 C -0.007343 -0.000316 -0.025422 -0.028910 0.324645 4.298744 19 O -0.003137 0.000122 0.213664 -0.103718 -0.103991 0.214188 20 H 0.000898 -0.000051 -0.027229 0.358468 -0.032168 0.004043 21 H -0.009809 -0.000385 0.004023 -0.032067 0.358381 -0.027139 22 O 0.000037 0.000000 0.617874 -0.075306 0.003770 0.000213 23 O -0.003759 0.003936 0.000231 0.003769 -0.075345 0.617548 19 20 21 22 23 1 C -0.000004 -0.003466 -0.000509 0.000138 -0.000001 2 H 0.000000 0.000102 0.000011 -0.000002 0.000000 3 H 0.000001 0.004570 -0.000219 0.000006 0.000000 4 C -0.000005 -0.000529 -0.003582 -0.000001 0.000138 5 H 0.000001 -0.000224 0.004604 0.000000 0.000006 6 H 0.000000 0.000010 0.000103 0.000000 -0.000002 7 C -0.003315 -0.009770 0.000913 -0.003814 0.000040 8 H 0.000126 -0.000365 -0.000051 0.004012 0.000000 9 C 0.004909 0.000456 0.000783 -0.003748 0.000197 10 H -0.000604 -0.000098 0.000009 0.000640 0.000002 11 C 0.004590 0.000767 0.000426 0.000202 -0.003806 12 H -0.000626 0.000008 -0.000099 0.000002 0.000689 13 C -0.003137 0.000898 -0.009809 0.000037 -0.003759 14 H 0.000122 -0.000051 -0.000385 0.000000 0.003936 15 C 0.213664 -0.027229 0.004023 0.617874 0.000231 16 C -0.103718 0.358468 -0.032067 -0.075306 0.003769 17 C -0.103991 -0.032168 0.358381 0.003770 -0.075345 18 C 0.214188 0.004043 -0.027139 0.000213 0.617548 19 O 8.374909 0.002930 0.002918 -0.065040 -0.065015 20 H 0.002930 0.530103 -0.002851 0.000374 -0.000037 21 H 0.002918 -0.002851 0.529693 -0.000037 0.000378 22 O -0.065040 0.000374 -0.000037 7.975797 -0.000026 23 O -0.065015 -0.000037 0.000378 -0.000026 7.976228 Mulliken atomic charges: 1 1 C -0.288283 2 H 0.168799 3 H 0.151504 4 C -0.287976 5 H 0.151411 6 H 0.168788 7 C -0.138391 8 H 0.168511 9 C -0.112903 10 H 0.163670 11 C -0.113087 12 H 0.163798 13 C -0.137828 14 H 0.168347 15 C 0.630649 16 C -0.226283 17 C -0.227139 18 C 0.631010 19 O -0.472902 20 H 0.174060 21 H 0.174507 22 O -0.455092 23 O -0.455169 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032020 4 C 0.032223 7 C 0.030120 9 C 0.050766 11 C 0.050711 13 C 0.030518 15 C 0.630649 16 C -0.052223 17 C -0.052632 18 C 0.631010 19 O -0.472902 22 O -0.455092 23 O -0.455169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.073522 2 H -0.022192 3 H -0.017393 4 C 0.073251 5 H -0.017408 6 H -0.021931 7 C 0.108227 8 H 0.008097 9 C -0.102560 10 H 0.049380 11 C -0.102767 12 H 0.049505 13 C 0.107849 14 H 0.007823 15 C 1.100049 16 C -0.149705 17 C -0.147717 18 C 1.097741 19 O -0.767362 20 H 0.048713 21 H 0.048742 22 O -0.712373 23 O -0.711492 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033937 2 H 0.000000 3 H 0.000000 4 C 0.033912 5 H 0.000000 6 H 0.000000 7 C 0.116324 8 H 0.000000 9 C -0.053180 10 H 0.000000 11 C -0.053261 12 H 0.000000 13 C 0.115672 14 H 0.000000 15 C 1.100049 16 C -0.100992 17 C -0.098975 18 C 1.097741 19 O -0.767362 20 H 0.000000 21 H 0.000000 22 O -0.712373 23 O -0.711492 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1856.0730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6741 Y= -0.0043 Z= -1.5354 Tot= 5.8782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3295 YY= -81.9340 ZZ= -69.4142 XY= -0.0146 XZ= 0.4783 YZ= -0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1036 YY= -4.7081 ZZ= 7.8117 XY= -0.0146 XZ= 0.4783 YZ= -0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0068 YYY= -0.0661 ZZZ= 1.0003 XYY= 26.2426 XXY= 0.1147 XXZ= -8.5167 XZZ= -7.8520 YZZ= 0.0287 YYZ= -1.1137 XYZ= 0.0068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1195.9253 YYYY= -841.6662 ZZZZ= -365.5756 XXXY= -0.3196 XXXZ= 6.2625 YYYX= 0.0899 YYYZ= -0.0302 ZZZX= -16.0744 ZZZY= 0.0614 XXYY= -377.1688 XXZZ= -268.0309 YYZZ= -181.5390 XXYZ= -0.0940 YYXZ= -1.4819 ZZXY= 0.0052 N-N= 8.246956899771D+02 E-N=-3.077121188171D+03 KE= 6.076203608723D+02 Exact polarizability: 111.810 0.109 117.717 0.992 0.002 90.267 Approx polarizability: 172.661 0.422 224.602 13.042 0.033 165.999 Calling FoFJK, ICntrl= 100127 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 0.006450995 -0.007100672 0.006820917 2 1 -0.007311614 0.003549425 0.002214142 3 1 -0.000500613 0.003822286 -0.007758658 4 6 0.006432497 0.007018785 0.006980561 5 1 -0.000487303 -0.003685748 -0.007809433 6 1 -0.007321149 -0.003557734 0.002150081 7 6 -0.008708539 -0.001063887 -0.013640232 8 1 0.000871489 0.009648002 -0.000527978 9 6 -0.002773480 -0.005339063 0.009900597 10 1 0.005302606 0.005003181 0.007464246 11 6 -0.002756473 0.005243972 0.009918062 12 1 0.005260893 -0.005123640 0.007422843 13 6 -0.008549257 0.001354232 -0.013664663 14 1 0.000794713 -0.009613553 -0.000567801 15 6 -0.007014819 -0.017104028 -0.009781213 16 6 0.005177554 0.014147923 0.006074178 17 6 0.005216937 -0.014290835 0.005910665 18 6 -0.006880578 0.017099036 -0.009779380 19 8 0.010294997 -0.000045356 0.009455877 20 1 -0.003402591 0.007279469 -0.009286153 21 1 -0.003403198 -0.007179838 -0.009307609 22 8 0.006657675 0.015218034 0.003916388 23 8 0.006649259 -0.015279991 0.003894562 ------------------------------------------------------------------- Cartesian Forces: Max 0.017104028 RMS 0.007848648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017080692 RMS 0.002460356 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00800 0.00026 0.00127 0.00225 0.00296 Eigenvalues --- 0.00376 0.00533 0.00540 0.00629 0.00680 Eigenvalues --- 0.00807 0.00823 0.00996 0.01022 0.01124 Eigenvalues --- 0.01189 0.01260 0.01488 0.01664 0.01877 Eigenvalues --- 0.01998 0.02009 0.02104 0.02257 0.02307 Eigenvalues --- 0.02479 0.02895 0.03237 0.03407 0.03557 Eigenvalues --- 0.04333 0.04414 0.05707 0.05837 0.06072 Eigenvalues --- 0.06356 0.07192 0.07322 0.07548 0.10541 Eigenvalues --- 0.10839 0.12815 0.13933 0.16601 0.18703 Eigenvalues --- 0.22254 0.25019 0.25294 0.26686 0.27252 Eigenvalues --- 0.27366 0.27834 0.28296 0.29062 0.31718 Eigenvalues --- 0.32597 0.35400 0.35753 0.39206 0.39271 Eigenvalues --- 0.43826 0.96302 0.97588 Eigenvectors required to have negative eigenvalues: R30 R17 R20 R33 R18 1 -0.30586 -0.30486 -0.21268 -0.21219 -0.15696 R32 R31 R16 R11 R5 1 -0.15631 -0.13882 -0.13700 -0.13593 -0.13556 RFO step: Lambda0=2.138244500D-04 Lambda=-7.36002678D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.01157904 RMS(Int)= 0.00006337 Iteration 2 RMS(Cart)= 0.00004032 RMS(Int)= 0.00003397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05034 0.00830 0.00000 0.01936 0.01936 2.06970 R2 2.04401 0.00591 0.00000 0.01959 0.01955 2.06356 R3 2.94824 0.00580 0.00000 0.00049 0.00047 2.94872 R4 2.86808 -0.00088 0.00000 -0.00515 -0.00525 2.86282 R5 5.25912 0.00035 0.00000 0.04468 0.04470 5.30382 R6 5.13937 0.00160 0.00000 0.04890 0.04889 5.18826 R7 5.23252 0.00164 0.00000 0.04171 0.04173 5.27426 R8 2.04410 0.00591 0.00000 0.01960 0.01956 2.06366 R9 2.05029 0.00830 0.00000 0.01935 0.01935 2.06964 R10 2.86799 -0.00084 0.00000 -0.00498 -0.00509 2.86290 R11 5.25667 0.00036 0.00000 0.04467 0.04470 5.30137 R12 5.14127 0.00164 0.00000 0.04936 0.04936 5.19063 R13 5.22045 0.00163 0.00000 0.04173 0.04175 5.26220 R14 2.02955 0.00649 0.00000 0.01973 0.01973 2.04928 R15 2.59019 0.01050 0.00000 0.02755 0.02751 2.61770 R16 5.23264 0.00126 0.00000 0.07623 0.07619 5.30883 R17 4.21731 -0.00126 0.00000 0.04986 0.04991 4.26722 R18 4.65496 0.00181 0.00000 0.04971 0.04969 4.70465 R19 5.44605 0.00207 0.00000 0.07501 0.07497 5.52102 R20 4.94010 0.00127 0.00000 0.04275 0.04274 4.98284 R21 2.02615 0.01044 0.00000 0.02143 0.02143 2.04759 R22 2.63835 0.00460 0.00000 0.01211 0.01216 2.65051 R23 5.38514 0.00195 0.00000 0.09754 0.09766 5.48280 R24 5.24676 0.00451 0.00000 0.07250 0.07255 5.31930 R25 2.02613 0.01044 0.00000 0.02145 0.02145 2.04758 R26 2.59053 0.01046 0.00000 0.02747 0.02743 2.61796 R27 5.24060 0.00449 0.00000 0.07288 0.07294 5.31354 R28 5.37650 0.00196 0.00000 0.09946 0.09957 5.47607 R29 2.02967 0.00650 0.00000 0.01968 0.01968 2.04935 R30 4.21480 -0.00129 0.00000 0.04881 0.04886 4.26366 R31 5.23857 0.00126 0.00000 0.07602 0.07597 5.31454 R32 4.64696 0.00180 0.00000 0.05003 0.05001 4.69697 R33 4.93789 0.00129 0.00000 0.04193 0.04193 4.97982 R34 5.46111 0.00208 0.00000 0.07450 0.07444 5.53555 R35 2.79817 -0.00052 0.00000 -0.00496 -0.00506 2.79311 R36 2.63465 0.00737 0.00000 0.01031 0.01034 2.64498 R37 2.25202 0.01704 0.00000 0.01541 0.01541 2.26743 R38 2.58921 0.01352 0.00000 0.03015 0.03009 2.61930 R39 2.01267 0.00856 0.00000 0.02370 0.02372 2.03640 R40 2.79849 -0.00047 0.00000 -0.00481 -0.00491 2.79358 R41 2.01279 0.00852 0.00000 0.02362 0.02364 2.03643 R42 2.63421 0.00734 0.00000 0.01019 0.01021 2.64442 R43 2.25203 0.01708 0.00000 0.01542 0.01542 2.26745 A1 1.86335 -0.00005 0.00000 -0.00807 -0.00807 1.85528 A2 1.89850 -0.00026 0.00000 0.00126 0.00122 1.89972 A3 1.86421 -0.00005 0.00000 0.00014 0.00016 1.86437 A4 2.76943 -0.00054 0.00000 0.00189 0.00183 2.77126 A5 2.61126 -0.00144 0.00000 -0.00654 -0.00652 2.60474 A6 1.93854 0.00017 0.00000 0.00290 0.00292 1.94146 A7 1.93149 -0.00082 0.00000 -0.00126 -0.00130 1.93018 A8 0.98882 -0.00146 0.00000 -0.00267 -0.00264 0.98618 A9 1.96316 0.00095 0.00000 0.00428 0.00428 1.96744 A10 1.53438 0.00072 0.00000 0.00281 0.00278 1.53716 A11 1.76809 0.00155 0.00000 0.00409 0.00405 1.77214 A12 1.93871 0.00015 0.00000 0.00288 0.00290 1.94160 A13 1.89851 -0.00025 0.00000 0.00135 0.00133 1.89984 A14 1.96284 0.00099 0.00000 0.00451 0.00451 1.96734 A15 1.53890 0.00075 0.00000 0.00341 0.00339 1.54229 A16 1.77697 0.00157 0.00000 0.00434 0.00431 1.78128 A17 1.86308 -0.00005 0.00000 -0.00803 -0.00803 1.85504 A18 1.93091 -0.00082 0.00000 -0.00125 -0.00129 1.92962 A19 0.98571 -0.00144 0.00000 -0.00268 -0.00265 0.98305 A20 1.86525 -0.00007 0.00000 -0.00024 -0.00022 1.86503 A21 2.76805 -0.00058 0.00000 0.00094 0.00088 2.76893 A22 2.60236 -0.00146 0.00000 -0.00685 -0.00684 2.59552 A23 2.03536 0.00181 0.00000 0.00482 0.00479 2.04015 A24 2.09613 -0.00003 0.00000 -0.00256 -0.00255 2.09357 A25 2.19963 0.00044 0.00000 -0.00880 -0.00874 2.19089 A26 2.07992 -0.00169 0.00000 -0.00260 -0.00257 2.07736 A27 1.45103 -0.00118 0.00000 -0.00758 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-0.00448 D103 2.32114 -0.00054 0.00000 -0.00168 -0.00164 2.31949 D104 -0.60025 0.00023 0.00000 -0.00309 -0.00305 -0.60330 D105 2.95021 -0.00038 0.00000 -0.00203 -0.00200 2.94821 D106 1.17936 0.00155 0.00000 0.00522 0.00522 1.18458 D107 2.79347 0.00048 0.00000 0.00201 0.00202 2.79549 D108 0.06075 -0.00013 0.00000 0.00307 0.00306 0.06381 D109 -1.71011 0.00179 0.00000 0.01032 0.01029 -1.69982 D110 -1.61036 0.00033 0.00000 0.00259 0.00257 -1.60778 D111 -1.75153 0.00023 0.00000 0.00136 0.00132 -1.75021 D112 -2.73107 0.00014 0.00000 0.00193 0.00193 -2.72915 D113 -0.00464 0.00001 0.00000 0.00015 0.00015 -0.00448 D114 -2.33359 0.00057 0.00000 0.00296 0.00292 -2.33066 D115 2.52759 -0.00024 0.00000 0.00044 0.00045 2.52803 D116 2.38642 -0.00034 0.00000 -0.00079 -0.00081 2.38560 D117 1.40687 -0.00043 0.00000 -0.00022 -0.00020 1.40667 D118 -2.14988 -0.00056 0.00000 -0.00199 -0.00198 -2.15185 D119 1.80436 0.00000 0.00000 0.00082 0.00080 1.80515 D120 -2.53467 0.00048 0.00000 0.00104 0.00101 -2.53366 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0.30397 0.00031 0.00000 0.00379 0.00383 0.30780 D140 1.13324 -0.00064 0.00000 0.00198 0.00195 1.13519 D141 1.37016 0.00082 0.00000 0.00522 0.00519 1.37536 D142 1.37202 0.00038 0.00000 -0.00101 -0.00103 1.37099 D143 0.14723 -0.00029 0.00000 0.00273 0.00275 0.14997 D144 -3.00342 -0.00018 0.00000 0.00315 0.00312 -3.00030 D145 0.00384 0.00000 0.00000 -0.00024 -0.00024 0.00361 D146 0.37318 0.00098 0.00000 -0.00030 -0.00031 0.37287 D147 -0.93161 -0.00125 0.00000 0.00784 0.00779 -0.92382 D148 -0.51073 0.00060 0.00000 0.00692 0.00687 -0.50386 D149 -0.53224 0.00015 0.00000 0.00708 0.00704 -0.52520 D150 -2.27361 -0.00031 0.00000 -0.00699 -0.00702 -2.28064 D151 1.28436 -0.00040 0.00000 -0.00007 -0.00010 1.28426 D152 -0.36334 -0.00099 0.00000 -0.00027 -0.00026 -0.36360 D153 0.00600 0.00000 0.00000 -0.00033 -0.00033 0.00567 D154 -1.29879 -0.00224 0.00000 0.00780 0.00777 -1.29102 D155 -0.87791 -0.00039 0.00000 0.00688 0.00685 -0.87107 D156 -0.89942 -0.00083 0.00000 0.00705 0.00701 -0.89241 D157 -2.64080 -0.00130 0.00000 -0.00703 -0.00704 -2.64784 D158 0.91718 -0.00139 0.00000 -0.00011 -0.00012 0.91706 D159 0.52092 -0.00061 0.00000 -0.00751 -0.00746 0.51346 D160 0.89025 0.00038 0.00000 -0.00757 -0.00753 0.88272 D161 -0.41454 -0.00185 0.00000 0.00057 0.00057 -0.41397 D162 0.00634 -0.00001 0.00000 -0.00035 -0.00035 0.00599 D163 -0.01517 -0.00045 0.00000 -0.00019 -0.00019 -0.01536 D164 -1.75654 -0.00092 0.00000 -0.01427 -0.01424 -1.77079 D165 1.80143 -0.00100 0.00000 -0.00735 -0.00732 1.79411 D166 0.54812 -0.00016 0.00000 -0.00785 -0.00781 0.54032 D167 0.91746 0.00083 0.00000 -0.00791 -0.00788 0.90958 D168 -0.38733 -0.00140 0.00000 0.00023 0.00022 -0.38711 D169 0.03355 0.00044 0.00000 -0.00069 -0.00070 0.03285 D170 0.01204 0.00000 0.00000 -0.00053 -0.00054 0.01150 D171 -1.72934 -0.00047 0.00000 -0.01460 -0.01459 -1.74393 D172 1.82864 -0.00055 0.00000 -0.00769 -0.00767 1.82097 D173 0.93778 0.00125 0.00000 -0.00818 -0.00812 0.92966 D174 1.30712 0.00223 0.00000 -0.00824 -0.00820 1.29893 D175 0.00233 0.00000 0.00000 -0.00010 -0.00010 0.00223 D176 0.42321 0.00184 0.00000 -0.00102 -0.00102 0.42219 D177 0.40170 0.00140 0.00000 -0.00086 -0.00085 0.40085 D178 -1.33967 0.00094 0.00000 -0.01493 -0.01491 -1.35458 D179 2.21830 0.00085 0.00000 -0.00801 -0.00799 2.21031 D180 2.27929 0.00031 0.00000 0.00643 0.00646 2.28575 D181 2.64863 0.00130 0.00000 0.00637 0.00638 2.65501 D182 1.34384 -0.00094 0.00000 0.01451 0.01448 1.35832 D183 1.76472 0.00091 0.00000 0.01359 0.01356 1.77828 D184 1.74320 0.00047 0.00000 0.01375 0.01373 1.75693 D185 0.00183 0.00000 0.00000 -0.00033 -0.00033 0.00150 D186 -2.72338 -0.00009 0.00000 0.00659 0.00659 -2.71679 D187 -1.27664 0.00039 0.00000 -0.00056 -0.00053 -1.27717 D188 -0.90730 0.00138 0.00000 -0.00062 -0.00060 -0.90790 D189 -2.21209 -0.00086 0.00000 0.00752 0.00750 -2.20459 D190 -1.79121 0.00099 0.00000 0.00660 0.00658 -1.78463 D191 -1.81272 0.00055 0.00000 0.00676 0.00675 -1.80598 D192 2.72909 0.00008 0.00000 -0.00731 -0.00731 2.72177 D193 0.00388 -0.00001 0.00000 -0.00039 -0.00039 0.00349 D194 -1.78229 0.00114 0.00000 0.00832 0.00841 -1.77388 D195 1.34812 0.00127 0.00000 0.00904 0.00907 1.35719 D196 -2.23117 -0.00047 0.00000 0.00402 0.00406 -2.22711 D197 0.89924 -0.00034 0.00000 0.00474 0.00472 0.90396 D198 0.08609 -0.00008 0.00000 0.00287 0.00290 0.08899 D199 -3.06669 0.00005 0.00000 0.00359 0.00356 -3.06313 D200 2.84323 -0.00043 0.00000 -0.00386 -0.00384 2.83939 D201 -0.30954 -0.00031 0.00000 -0.00314 -0.00318 -0.31273 D202 -1.37390 -0.00037 0.00000 0.00160 0.00164 -1.37226 D203 -1.12982 0.00066 0.00000 -0.00171 -0.00167 -1.13150 D204 -1.36223 -0.00080 0.00000 -0.00518 -0.00514 -1.36736 D205 -0.14616 0.00030 0.00000 -0.00288 -0.00291 -0.14907 D206 3.00539 0.00018 0.00000 -0.00354 -0.00351 3.00188 Item Value Threshold Converged? Maximum Force 0.017081 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.066331 0.001800 NO RMS Displacement 0.011579 0.001200 NO Predicted change in Energy=-3.784225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384027 0.789515 -0.514364 2 1 0 -3.323412 1.141873 -0.075109 3 1 0 -2.349649 1.192832 -1.528562 4 6 0 -2.387264 -0.770829 -0.526398 5 1 0 -2.348066 -1.158775 -1.546453 6 1 0 -3.330864 -1.126087 -0.098740 7 6 0 -1.263483 1.365982 0.326536 8 1 0 -1.094536 2.434611 0.252493 9 6 0 -0.832554 0.694291 1.458783 10 1 0 -0.282872 1.223378 2.228178 11 6 0 -0.838832 -0.708267 1.451587 12 1 0 -0.294466 -1.250199 2.215798 13 6 0 -1.273811 -1.364762 0.311832 14 1 0 -1.113728 -2.434005 0.227168 15 6 0 1.480039 1.142472 -0.235034 16 6 0 0.361221 0.693873 -1.090394 17 6 0 0.359344 -0.692198 -1.092105 18 6 0 1.475937 -1.145652 -0.235968 19 8 0 2.037527 -0.003012 0.344736 20 1 0 -0.048033 1.344028 -1.846082 21 1 0 -0.049037 -1.339372 -1.850841 22 8 0 1.903675 2.241020 -0.003910 23 8 0 1.894360 -2.246189 -0.004748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095237 0.000000 3 H 1.091990 1.750238 0.000000 4 C 1.560394 2.176801 2.204929 0.000000 5 H 2.205070 2.899851 2.351676 1.092039 0.000000 6 H 2.176872 2.268095 2.895609 1.095208 1.750095 7 C 1.514942 2.110652 2.156647 2.560536 3.325479 8 H 2.226477 2.597379 2.507884 3.542974 4.209509 9 C 2.511862 2.959313 3.387381 2.916273 3.842145 10 H 3.482044 3.815319 4.287843 3.999127 4.918081 11 C 2.914781 3.453543 3.844221 2.512764 3.386590 12 H 3.997560 4.488293 4.920610 3.482706 4.287209 13 C 2.560486 3.260952 3.329529 1.514980 2.156311 14 H 3.543249 4.214378 4.214740 2.226187 2.509090 15 C 3.890194 4.806112 4.042556 4.324540 4.655098 16 C 2.806661 3.848120 2.791016 3.165062 3.313689 17 C 3.171016 4.238017 3.329035 2.805363 2.784636 18 C 4.326858 5.319059 4.666306 3.892192 4.042343 19 O 4.573434 5.497881 4.917987 4.574625 4.913839 20 H 2.745511 3.728984 2.328329 3.418507 3.412324 21 H 3.430818 4.475638 3.436384 2.746761 2.326113 22 O 4.555416 5.341875 4.638321 5.268433 5.658210 23 O 5.270656 6.221661 5.671022 4.558631 4.643006 6 7 8 9 10 6 H 0.000000 7 C 3.265782 0.000000 8 H 4.219371 1.084432 0.000000 9 C 3.461388 1.385227 2.133656 0.000000 10 H 4.497198 2.144336 2.455446 1.083537 0.000000 11 C 2.964509 2.397619 3.373558 1.402590 2.154864 12 H 3.819974 3.369378 4.251177 2.154913 2.473635 13 C 2.111161 2.730803 3.804063 2.397895 3.369394 14 H 2.594718 3.804235 4.868720 3.373747 4.250978 15 C 5.320688 2.809311 2.921600 2.901374 3.030151 16 C 4.234044 2.258116 2.636806 2.814854 3.421717 17 C 3.846124 2.980305 3.701169 3.138472 3.886664 18 C 4.808799 3.758875 4.434434 3.403924 3.844181 19 O 5.502507 3.573673 3.969929 3.156690 3.230423 20 H 4.464488 2.489593 2.586226 3.458290 4.082806 21 H 3.726357 3.678966 4.445226 3.962738 4.822941 22 O 6.224692 3.302389 3.015375 3.466812 3.286152 23 O 5.344758 4.809315 5.559638 4.269005 4.665211 11 12 13 14 15 11 C 0.000000 12 H 1.083532 0.000000 13 C 1.385364 2.144138 0.000000 14 H 2.133762 2.455044 1.084470 0.000000 15 C 3.412783 3.857502 3.764169 4.442121 0.000000 16 C 3.141304 3.891047 2.979521 3.700685 1.478050 17 C 2.811806 3.417757 2.256231 2.635207 2.314420 18 C 2.897810 3.025957 2.812331 2.929285 2.288127 19 O 3.161636 3.239528 3.580559 3.981703 1.399664 20 H 3.963824 4.825932 3.673781 4.439325 2.229597 21 H 3.453708 4.075015 2.485532 2.578742 3.332934 22 O 4.282302 4.684820 4.816406 5.569019 1.199873 23 O 3.457811 3.273192 3.303702 3.022855 3.421654 16 17 18 19 20 16 C 0.000000 17 C 1.386074 0.000000 18 C 2.314408 1.478300 0.000000 19 O 2.314141 2.314257 1.399367 0.000000 20 H 1.077615 2.209220 3.333685 3.311157 0.000000 21 H 2.209226 1.077631 2.229548 3.310614 2.683404 22 O 2.439933 3.488968 3.421455 2.274896 2.829727 23 O 3.488999 2.439982 1.199885 2.274748 4.478065 21 22 23 21 H 0.000000 22 O 4.476990 0.000000 23 O 2.829694 4.487219 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 2.386365 -0.787012 -0.535957 2 1 0 3.330344 -1.138686 -0.106104 3 1 0 2.342461 -1.189816 -1.549990 4 6 0 2.387965 0.773341 -0.547167 5 1 0 2.338413 1.161797 -1.566577 6 1 0 3.335356 1.129292 -0.128565 7 6 0 1.274661 -1.365028 0.315548 8 1 0 1.106039 -2.433781 0.242576 9 6 0 0.854174 -0.694368 1.452323 10 1 0 0.312559 -1.224407 2.226768 11 6 0 0.859016 0.708199 1.445834 12 1 0 0.321624 1.249187 2.215629 13 6 0 1.282186 1.365733 0.302238 14 1 0 1.120242 2.434864 0.219729 15 6 0 -1.474438 -1.143901 -0.219040 16 6 0 -0.364479 -0.693748 -1.085055 17 6 0 -0.363968 0.692326 -1.086026 18 6 0 -1.472573 1.144226 -0.218761 19 8 0 -2.027344 0.000724 0.366783 20 1 0 0.037997 -1.343094 -1.845067 21 1 0 0.036342 1.340307 -1.848365 22 8 0 -1.894723 -2.242988 0.015616 23 8 0 -1.889787 2.244228 0.017144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260897 0.8753686 0.6619512 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8422525450 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682634382 A.U. after 12 cycles Convg = 0.6249D-08 -V/T = 2.0090 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.73D+02 8.17D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D+01 6.92D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.17D-01 1.19D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.41D-03 1.57D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.12D-05 5.62D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.92D-09 1.47D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.07D-12 3.21D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.16D-15 9.75D-09. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 108.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001044166 -0.002214754 0.002540728 2 1 -0.001618979 0.001182956 -0.000236728 3 1 -0.000483062 0.000891153 -0.001581891 4 6 0.001050761 0.002167118 0.002581983 5 1 -0.000501125 -0.000854163 -0.001588712 6 1 -0.001612723 -0.001164770 -0.000237728 7 6 -0.001789500 -0.000347218 -0.002983161 8 1 -0.000398306 0.002169972 0.000074190 9 6 -0.001586735 -0.001391600 0.003059255 10 1 0.000968086 0.001076434 0.001509394 11 6 -0.001581528 0.001361172 0.003079938 12 1 0.000964444 -0.001090796 0.001502979 13 6 -0.001711515 0.000441513 -0.003006452 14 1 -0.000409884 -0.002151109 0.000086120 15 6 0.000259860 -0.003697352 -0.002910635 16 6 0.001104393 0.003430851 0.001329013 17 6 0.001094342 -0.003490854 0.001219623 18 6 0.000291474 0.003682166 -0.002910269 19 8 0.002159430 -0.000012335 0.001929602 20 1 0.000064682 0.001575312 -0.002429671 21 1 0.000046817 -0.001550944 -0.002439308 22 8 0.001313768 0.002922274 0.000724313 23 8 0.001331136 -0.002935026 0.000687418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003697352 RMS 0.001830671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003286766 RMS 0.000520908 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00809 0.00032 0.00120 0.00192 0.00278 Eigenvalues --- 0.00355 0.00523 0.00529 0.00594 0.00623 Eigenvalues --- 0.00775 0.00797 0.00967 0.00994 0.01109 Eigenvalues --- 0.01156 0.01237 0.01459 0.01609 0.01867 Eigenvalues --- 0.01961 0.02001 0.02095 0.02226 0.02290 Eigenvalues --- 0.02484 0.02883 0.03233 0.03437 0.03581 Eigenvalues --- 0.04384 0.04451 0.05735 0.05809 0.06149 Eigenvalues --- 0.06385 0.07185 0.07279 0.07522 0.10316 Eigenvalues --- 0.10894 0.12786 0.13835 0.16694 0.18662 Eigenvalues --- 0.21422 0.23586 0.24099 0.25604 0.25661 Eigenvalues --- 0.25871 0.26393 0.26772 0.27490 0.29643 Eigenvalues --- 0.30688 0.33311 0.33663 0.36775 0.36841 Eigenvalues --- 0.41620 0.91208 0.92457 Eigenvectors required to have negative eigenvalues: R30 R17 R20 R33 R18 1 -0.30880 -0.30771 -0.21359 -0.21303 -0.15926 R32 R31 R16 R11 R5 1 -0.15893 -0.14542 -0.14369 -0.13937 -0.13890 RFO step: Lambda0=5.894197904D-06 Lambda=-1.24593099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.01398836 RMS(Int)= 0.00013154 Iteration 2 RMS(Cart)= 0.00009163 RMS(Int)= 0.00008540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06970 0.00168 0.00000 0.00510 0.00510 2.07480 R2 2.06356 0.00123 0.00000 0.00561 0.00544 2.06900 R3 2.94872 0.00111 0.00000 -0.00334 -0.00343 2.94529 R4 2.86282 -0.00018 0.00000 -0.00022 -0.00033 2.86249 R5 5.30382 0.00026 0.00000 0.02810 0.02814 5.33196 R6 5.18826 0.00064 0.00000 0.04700 0.04710 5.23536 R7 5.27426 0.00056 0.00000 0.02640 0.02639 5.30065 R8 2.06366 0.00123 0.00000 0.00558 0.00541 2.06907 R9 2.06964 0.00168 0.00000 0.00510 0.00510 2.07475 R10 2.86290 -0.00017 0.00000 -0.00014 -0.00024 2.86265 R11 5.30137 0.00026 0.00000 0.02783 0.02786 5.32923 R12 5.19063 0.00065 0.00000 0.04621 0.04632 5.23695 R13 5.26220 0.00056 0.00000 0.02758 0.02756 5.28976 R14 2.04928 0.00133 0.00000 0.00544 0.00542 2.05470 R15 2.61770 0.00226 0.00000 0.01013 0.01007 2.62777 R16 5.30883 0.00066 0.00000 0.08641 0.08623 5.39506 R17 4.26722 -0.00017 0.00000 0.02014 0.02015 4.28737 R18 4.70465 0.00054 0.00000 0.03692 0.03705 4.74170 R19 5.52102 0.00086 0.00000 0.10137 0.10143 5.62245 R20 4.98284 0.00032 0.00000 0.03396 0.03390 5.01674 R21 2.04759 0.00209 0.00000 0.00569 0.00569 2.05328 R22 2.65051 0.00080 0.00000 0.00150 0.00154 2.65205 R23 5.48280 0.00114 0.00000 0.12246 0.12246 5.60526 R24 5.31930 0.00128 0.00000 0.04237 0.04244 5.36174 R25 2.04758 0.00209 0.00000 0.00570 0.00570 2.05328 R26 2.61796 0.00225 0.00000 0.01008 0.01003 2.62799 R27 5.31354 0.00128 0.00000 0.04358 0.04365 5.35720 R28 5.47607 0.00115 0.00000 0.12520 0.12519 5.60126 R29 2.04935 0.00133 0.00000 0.00540 0.00538 2.05473 R30 4.26366 -0.00019 0.00000 0.01934 0.01934 4.28300 R31 5.31454 0.00065 0.00000 0.08464 0.08446 5.39900 R32 4.69697 0.00054 0.00000 0.03816 0.03828 4.73526 R33 4.97982 0.00032 0.00000 0.03337 0.03328 5.01310 R34 5.53555 0.00085 0.00000 0.09759 0.09767 5.63322 R35 2.79311 -0.00013 0.00000 0.00128 0.00146 2.79457 R36 2.64498 0.00146 0.00000 0.00125 0.00106 2.64604 R37 2.26743 0.00328 0.00000 0.00351 0.00351 2.27094 R38 2.61930 0.00292 0.00000 0.01297 0.01325 2.63255 R39 2.03640 0.00177 0.00000 0.00713 0.00705 2.04345 R40 2.79358 -0.00012 0.00000 0.00131 0.00149 2.79507 R41 2.03643 0.00176 0.00000 0.00714 0.00706 2.04348 R42 2.64442 0.00145 0.00000 0.00131 0.00113 2.64555 R43 2.26745 0.00329 0.00000 0.00349 0.00349 2.27095 A1 1.85528 -0.00008 0.00000 -0.00879 -0.00881 1.84647 A2 1.89972 -0.00003 0.00000 0.00636 0.00637 1.90609 A3 1.86437 0.00001 0.00000 0.00205 0.00206 1.86643 A4 2.77126 -0.00013 0.00000 -0.00259 -0.00272 2.76854 A5 2.60474 -0.00033 0.00000 -0.00729 -0.00731 2.59743 A6 1.94146 0.00005 0.00000 -0.00025 -0.00032 1.94114 A7 1.93018 -0.00017 0.00000 -0.00043 -0.00039 1.92979 A8 0.98618 -0.00026 0.00000 0.00060 0.00062 0.98680 A9 1.96744 0.00019 0.00000 0.00074 0.00074 1.96818 A10 1.53716 0.00017 0.00000 0.00183 0.00186 1.53902 A11 1.77214 0.00033 0.00000 0.00004 0.00002 1.77216 A12 1.94160 0.00005 0.00000 -0.00039 -0.00047 1.94114 A13 1.89984 -0.00003 0.00000 0.00640 0.00641 1.90625 A14 1.96734 0.00020 0.00000 0.00093 0.00092 1.96827 A15 1.54229 0.00018 0.00000 0.00158 0.00160 1.54389 A16 1.78128 0.00033 0.00000 -0.00114 -0.00116 1.78012 A17 1.85504 -0.00008 0.00000 -0.00884 -0.00886 1.84619 A18 1.92962 -0.00017 0.00000 -0.00028 -0.00023 1.92939 A19 0.98305 -0.00026 0.00000 0.00091 0.00093 0.98398 A20 1.86503 0.00001 0.00000 0.00183 0.00184 1.86687 A21 2.76893 -0.00014 0.00000 -0.00290 -0.00302 2.76591 A22 2.59552 -0.00033 0.00000 -0.00618 -0.00621 2.58931 A23 2.04015 0.00036 0.00000 -0.00287 -0.00293 2.03722 A24 2.09357 -0.00007 0.00000 -0.00532 -0.00536 2.08821 A25 2.19089 0.00008 0.00000 -0.00634 -0.00632 2.18457 A26 2.07736 -0.00033 0.00000 -0.00037 -0.00052 2.07684 A27 1.44350 -0.00025 0.00000 0.00692 0.00696 1.45045 A28 2.16175 0.00038 0.00000 0.00695 0.00696 2.16871 A29 0.86067 0.00024 0.00000 -0.01303 -0.01300 0.84768 A30 2.09606 0.00016 0.00000 0.00011 0.00011 2.09617 A31 2.07065 -0.00020 0.00000 -0.00217 -0.00220 2.06846 A32 2.08771 0.00002 0.00000 0.00215 0.00217 2.08989 A33 1.50551 0.00017 0.00000 0.01383 0.01384 1.51934 A34 2.01306 0.00000 0.00000 0.00404 0.00401 2.01707 A35 1.72647 0.00005 0.00000 -0.00512 -0.00505 1.72141 A36 1.56790 0.00020 0.00000 0.00086 0.00087 1.56877 A37 2.08780 0.00002 0.00000 0.00211 0.00213 2.08992 A38 2.07087 -0.00020 0.00000 -0.00230 -0.00233 2.06855 A39 1.56782 0.00020 0.00000 0.00135 0.00137 1.56918 A40 1.72171 0.00006 0.00000 -0.00348 -0.00344 1.71828 A41 2.09554 0.00016 0.00000 0.00029 0.00030 2.09583 A42 2.01177 0.00000 0.00000 0.00424 0.00420 2.01597 A43 1.50467 0.00017 0.00000 0.01400 0.01400 1.51868 A44 2.09461 -0.00008 0.00000 -0.00565 -0.00570 2.08891 A45 2.03961 0.00036 0.00000 -0.00287 -0.00293 2.03669 A46 2.18988 0.00008 0.00000 -0.00585 -0.00584 2.18404 A47 2.07728 -0.00033 0.00000 -0.00049 -0.00067 2.07661 A48 2.16071 0.00039 0.00000 0.00789 0.00789 2.16860 A49 1.43983 -0.00024 0.00000 0.00790 0.00793 1.44776 A50 0.86048 0.00024 0.00000 -0.01290 -0.01286 0.84762 A51 1.95119 0.00024 0.00000 0.00674 0.00679 1.95798 A52 1.80642 0.00012 0.00000 0.00938 0.00938 1.81580 A53 0.75029 0.00039 0.00000 -0.01342 -0.01320 0.73709 A54 2.27028 0.00033 0.00000 0.00108 0.00125 2.27153 A55 1.44452 -0.00008 0.00000 0.01364 0.01362 1.45814 A56 1.52001 -0.00006 0.00000 0.01451 0.01445 1.53446 A57 1.88640 0.00004 0.00000 0.01003 0.01006 1.89647 A58 1.86797 0.00040 0.00000 0.00615 0.00630 1.87427 A59 2.28711 -0.00011 0.00000 -0.00370 -0.00368 2.28343 A60 2.12807 -0.00029 0.00000 -0.00246 -0.00262 2.12545 A61 0.84058 0.00024 0.00000 -0.00520 -0.00521 0.83537 A62 0.92643 0.00021 0.00000 -0.00639 -0.00640 0.92003 A63 2.22847 0.00029 0.00000 0.02712 0.02715 2.25562 A64 1.60381 -0.00017 0.00000 -0.00196 -0.00199 1.60182 A65 0.85855 0.00006 0.00000 -0.00400 -0.00402 0.85453 A66 0.95904 0.00020 0.00000 -0.00478 -0.00477 0.95427 A67 1.29764 0.00042 0.00000 -0.00709 -0.00713 1.29051 A68 2.45248 0.00046 0.00000 0.02345 0.02343 2.47591 A69 1.74900 -0.00008 0.00000 -0.00291 -0.00297 1.74603 A70 0.94367 -0.00013 0.00000 0.01047 0.01051 0.95418 A71 1.87281 -0.00009 0.00000 -0.00260 -0.00264 1.87017 A72 0.80174 0.00043 0.00000 -0.00363 -0.00366 0.79808 A73 2.29168 0.00017 0.00000 -0.00480 -0.00483 2.28685 A74 1.31726 -0.00009 0.00000 0.00821 0.00833 1.32559 A75 1.57149 -0.00020 0.00000 -0.00038 -0.00039 1.57110 A76 2.06453 0.00031 0.00000 0.00555 0.00560 2.07013 A77 1.88099 -0.00021 0.00000 -0.00394 -0.00409 1.87691 A78 2.10620 0.00022 0.00000 -0.00752 -0.00793 2.09827 A79 2.21673 -0.00010 0.00000 -0.00343 -0.00357 2.21317 A80 0.92757 0.00021 0.00000 -0.00658 -0.00659 0.92098 A81 0.84093 0.00024 0.00000 -0.00512 -0.00513 0.83580 A82 1.59991 -0.00018 0.00000 -0.00144 -0.00147 1.59844 A83 2.23207 0.00030 0.00000 0.02686 0.02689 2.25896 A84 1.29983 0.00041 0.00000 -0.00737 -0.00741 1.29243 A85 0.86033 0.00006 0.00000 -0.00408 -0.00410 0.85624 A86 0.96117 0.00021 0.00000 -0.00486 -0.00485 0.95632 A87 1.74068 -0.00009 0.00000 -0.00148 -0.00155 1.73914 A88 2.46143 0.00046 0.00000 0.02223 0.02220 2.48363 A89 0.94720 -0.00013 0.00000 0.00984 0.00989 0.95710 A90 0.80255 0.00043 0.00000 -0.00377 -0.00380 0.79875 A91 1.57597 -0.00021 0.00000 -0.00182 -0.00184 1.57413 A92 2.06238 0.00032 0.00000 0.00653 0.00657 2.06895 A93 1.87371 -0.00010 0.00000 -0.00324 -0.00329 1.87042 A94 2.29310 0.00016 0.00000 -0.00548 -0.00552 2.28758 A95 1.31160 -0.00008 0.00000 0.01000 0.01011 1.32171 A96 1.88074 -0.00020 0.00000 -0.00398 -0.00413 1.87661 A97 2.21672 -0.00010 0.00000 -0.00361 -0.00374 2.21298 A98 2.10573 0.00022 0.00000 -0.00740 -0.00782 2.09791 A99 0.74973 0.00039 0.00000 -0.01333 -0.01313 0.73660 A100 1.52644 -0.00007 0.00000 0.01229 0.01224 1.53869 A101 1.88050 0.00006 0.00000 0.01251 0.01253 1.89303 A102 1.95538 0.00022 0.00000 0.00504 0.00510 1.96048 A103 1.80489 0.00014 0.00000 0.01071 0.01071 1.81561 A104 2.27616 0.00032 0.00000 -0.00103 -0.00087 2.27529 A105 1.44488 -0.00006 0.00000 0.01435 0.01436 1.45924 A106 1.86814 0.00040 0.00000 0.00612 0.00626 1.87440 A107 2.28675 -0.00011 0.00000 -0.00367 -0.00363 2.28312 A108 2.12824 -0.00029 0.00000 -0.00245 -0.00262 2.12562 A109 1.91401 -0.00040 0.00000 -0.00617 -0.00622 1.90779 D1 2.04483 -0.00009 0.00000 -0.00838 -0.00845 2.03638 D2 0.00649 0.00000 0.00000 -0.00126 -0.00127 0.00522 D3 -2.05950 -0.00012 0.00000 -0.00834 -0.00841 -2.06791 D4 -2.91023 0.00003 0.00000 -0.00721 -0.00728 -2.91751 D5 3.06258 -0.00025 0.00000 -0.00778 -0.00783 3.05475 D6 0.00635 -0.00001 0.00000 -0.00138 -0.00138 0.00497 D7 -2.03199 0.00008 0.00000 0.00573 0.00580 -2.02619 D8 2.18521 -0.00003 0.00000 -0.00134 -0.00134 2.18386 D9 1.33448 0.00011 0.00000 -0.00022 -0.00021 1.33427 D10 1.02410 -0.00017 0.00000 -0.00078 -0.00076 1.02334 D11 -2.17321 0.00003 0.00000 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0.00000 -0.00119 -0.00112 -1.56842 D67 2.39491 0.00031 0.00000 -0.00999 -0.00995 2.38495 D68 -2.17823 -0.00050 0.00000 -0.00257 -0.00257 -2.18080 D69 1.78397 -0.00038 0.00000 -0.01136 -0.01141 1.77257 D70 2.01576 -0.00008 0.00000 0.00003 0.00015 2.01591 D71 0.94801 -0.00016 0.00000 -0.01102 -0.01090 0.93712 D72 2.88722 -0.00007 0.00000 0.00039 0.00040 2.88762 D73 0.00166 0.00000 0.00000 -0.00008 -0.00008 0.00159 D74 0.80515 -0.00021 0.00000 -0.00620 -0.00619 0.79896 D75 1.30684 -0.00031 0.00000 -0.01421 -0.01424 1.29260 D76 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D77 -2.88492 0.00008 0.00000 -0.00047 -0.00047 -2.88539 D78 -2.08143 -0.00013 0.00000 -0.00659 -0.00659 -2.08802 D79 -1.57974 -0.00024 0.00000 -0.01460 -0.01464 -1.59438 D80 1.58469 0.00024 0.00000 0.01350 0.01355 1.59824 D81 -1.30087 0.00031 0.00000 0.01303 0.01308 -1.28779 D82 -0.49739 0.00010 0.00000 0.00691 0.00697 -0.49042 D83 0.00431 0.00000 0.00000 -0.00110 -0.00109 0.00322 D84 2.08429 0.00014 0.00000 0.00606 0.00606 2.09034 D85 -0.80128 0.00021 0.00000 0.00559 0.00558 -0.79570 D86 0.00221 0.00000 0.00000 -0.00053 -0.00053 0.00168 D87 0.50390 -0.00010 0.00000 -0.00854 -0.00859 0.49532 D88 -1.66629 -0.00005 0.00000 0.00498 0.00498 -1.66131 D89 1.47041 -0.00016 0.00000 0.00439 0.00441 1.47482 D90 -0.67139 0.00016 0.00000 0.00034 0.00027 -0.67112 D91 2.53280 -0.00010 0.00000 0.00089 0.00088 2.53369 D92 -0.61369 -0.00021 0.00000 0.00030 0.00032 -0.61338 D93 -2.75549 0.00012 0.00000 -0.00374 -0.00383 -2.75931 D94 -2.52838 0.00007 0.00000 0.00326 0.00329 -2.52509 D95 -2.38421 0.00009 0.00000 0.00269 0.00269 -2.38152 D96 -1.40642 0.00010 0.00000 0.00166 0.00171 -1.40472 D97 2.14323 0.00014 0.00000 0.00524 0.00530 2.14853 D98 -1.81598 0.00003 0.00000 0.00350 0.00341 -1.81257 D99 1.60709 -0.00007 0.00000 -0.00092 -0.00094 1.60615 D100 1.75126 -0.00005 0.00000 -0.00149 -0.00154 1.74972 D101 2.72905 -0.00003 0.00000 -0.00252 -0.00252 2.72653 D102 -0.00448 0.00000 0.00000 0.00106 0.00107 -0.00341 D103 2.31949 -0.00011 0.00000 -0.00068 -0.00082 2.31867 D104 -0.60330 -0.00008 0.00000 -0.01235 -0.01230 -0.61559 D105 2.94821 -0.00003 0.00000 0.01285 0.01285 2.96106 D106 1.18458 0.00029 0.00000 -0.00323 -0.00324 1.18134 D107 2.79549 0.00001 0.00000 -0.01309 -0.01305 2.78244 D108 0.06381 0.00006 0.00000 0.01211 0.01210 0.07591 D109 -1.69982 0.00038 0.00000 -0.00398 -0.00399 -1.70381 D110 -1.60778 0.00007 0.00000 0.00137 0.00138 -1.60640 D111 -1.75021 0.00006 0.00000 0.00177 0.00182 -1.74839 D112 -2.72915 0.00003 0.00000 0.00268 0.00268 -2.72647 D113 -0.00448 0.00000 0.00000 0.00106 0.00107 -0.00342 D114 -2.33066 0.00012 0.00000 0.00357 0.00373 -2.32693 D115 2.52803 -0.00007 0.00000 -0.00309 -0.00312 2.52491 D116 2.38560 -0.00008 0.00000 -0.00269 -0.00269 2.38291 D117 1.40667 -0.00011 0.00000 -0.00178 -0.00183 1.40484 D118 -2.15185 -0.00014 0.00000 -0.00340 -0.00344 -2.15529 D119 1.80515 -0.00002 0.00000 -0.00089 -0.00078 1.80438 D120 -2.53366 0.00010 0.00000 -0.00062 -0.00062 -2.53428 D121 0.60245 0.00021 0.00000 0.00237 0.00238 0.60483 D122 2.74581 -0.00011 0.00000 0.00602 0.00613 2.75195 D123 1.66551 0.00005 0.00000 -0.00464 -0.00467 1.66085 D124 -1.48156 0.00016 0.00000 -0.00164 -0.00167 -1.48322 D125 0.66180 -0.00016 0.00000 0.00200 0.00209 0.66389 D126 1.55322 -0.00018 0.00000 0.00483 0.00478 1.55800 D127 -2.40700 -0.00029 0.00000 0.01356 0.01353 -2.39347 D128 2.17564 0.00050 0.00000 0.00343 0.00346 2.17909 D129 -1.78458 0.00039 0.00000 0.01215 0.01220 -1.77238 D130 -2.00743 0.00007 0.00000 -0.00220 -0.00234 -2.00976 D131 1.97334 0.00016 0.00000 0.01565 0.01552 1.98886 D132 1.77502 -0.00027 0.00000 0.00325 0.00316 1.77818 D133 2.22962 0.00010 0.00000 0.01669 0.01708 2.24670 D134 -0.09145 -0.00002 0.00000 -0.00594 -0.00598 -0.09743 D135 -2.84356 0.00021 0.00000 0.02932 0.02906 -2.81450 D136 -1.35681 -0.00028 0.00000 0.00317 0.00310 -1.35370 D137 -0.90220 0.00010 0.00000 0.01662 0.01702 -0.88518 D138 3.05991 -0.00003 0.00000 -0.00601 -0.00603 3.05388 D139 0.30780 0.00021 0.00000 0.02924 0.02900 0.33680 D140 1.13519 -0.00015 0.00000 -0.00817 -0.00816 1.12703 D141 1.37536 0.00014 0.00000 -0.01016 -0.01014 1.36522 D142 1.37099 0.00004 0.00000 -0.01063 -0.01058 1.36041 D143 0.14997 0.00001 0.00000 0.01018 0.01023 0.16020 D144 -3.00030 0.00001 0.00000 0.01023 0.01027 -2.99004 D145 0.00361 0.00000 0.00000 -0.00080 -0.00080 0.00281 D146 0.37287 0.00018 0.00000 -0.00193 -0.00194 0.37093 D147 -0.92382 -0.00020 0.00000 0.00582 0.00583 -0.91798 D148 -0.50386 0.00014 0.00000 0.00262 0.00263 -0.50123 D149 -0.52520 0.00006 0.00000 0.00379 0.00378 -0.52143 D150 -2.28064 -0.00018 0.00000 -0.02835 -0.02832 -2.30895 D151 1.28426 -0.00002 0.00000 0.01103 0.01101 1.29528 D152 -0.36360 -0.00019 0.00000 -0.00002 0.00000 -0.36360 D153 0.00567 0.00000 0.00000 -0.00115 -0.00115 0.00452 D154 -1.29102 -0.00039 0.00000 0.00659 0.00663 -1.28440 D155 -0.87107 -0.00005 0.00000 0.00340 0.00342 -0.86764 D156 -0.89241 -0.00013 0.00000 0.00456 0.00457 -0.88784 D157 -2.64784 -0.00037 0.00000 -0.02757 -0.02753 -2.67537 D158 0.91706 -0.00021 0.00000 0.01180 0.01181 0.92886 D159 0.51346 -0.00015 0.00000 -0.00489 -0.00490 0.50856 D160 0.88272 0.00004 0.00000 -0.00602 -0.00604 0.87668 D161 -0.41397 -0.00035 0.00000 0.00172 0.00173 -0.41224 D162 0.00599 0.00000 0.00000 -0.00147 -0.00147 0.00452 D163 -0.01536 -0.00009 0.00000 -0.00031 -0.00032 -0.01568 D164 -1.77079 -0.00033 0.00000 -0.03244 -0.03242 -1.80321 D165 1.79411 -0.00016 0.00000 0.00693 0.00691 1.80102 D166 0.54032 -0.00007 0.00000 -0.00738 -0.00737 0.53295 D167 0.90958 0.00012 0.00000 -0.00851 -0.00852 0.90107 D168 -0.38711 -0.00027 0.00000 -0.00077 -0.00074 -0.38785 D169 0.03285 0.00008 0.00000 -0.00396 -0.00394 0.02891 D170 0.01150 0.00000 0.00000 -0.00280 -0.00280 0.00871 D171 -1.74393 -0.00025 0.00000 -0.03493 -0.03489 -1.77882 D172 1.82097 -0.00008 0.00000 0.00444 0.00444 1.82541 D173 0.92966 0.00020 0.00000 -0.00716 -0.00718 0.92249 D174 1.29893 0.00039 0.00000 -0.00829 -0.00832 1.29061 D175 0.00223 0.00000 0.00000 -0.00055 -0.00054 0.00169 D176 0.42219 0.00034 0.00000 -0.00374 -0.00375 0.41845 D177 0.40085 0.00026 0.00000 -0.00258 -0.00260 0.39825 D178 -1.35458 0.00002 0.00000 -0.03471 -0.03470 -1.38928 D179 2.21031 0.00018 0.00000 0.00466 0.00463 2.21495 D180 2.28575 0.00018 0.00000 0.02683 0.02680 2.31255 D181 2.65501 0.00037 0.00000 0.02570 0.02566 2.68067 D182 1.35832 -0.00002 0.00000 0.03345 0.03344 1.39175 D183 1.77828 0.00032 0.00000 0.03025 0.03023 1.80851 D184 1.75693 0.00024 0.00000 0.03142 0.03138 1.78831 D185 0.00150 0.00000 0.00000 -0.00072 -0.00072 0.00078 D186 -2.71679 0.00016 0.00000 0.03866 0.03861 -2.67817 D187 -1.27717 0.00001 0.00000 -0.01250 -0.01249 -1.28965 D188 -0.90790 0.00020 0.00000 -0.01363 -0.01363 -0.92153 D189 -2.20459 -0.00019 0.00000 -0.00588 -0.00586 -2.21045 D190 -1.78463 0.00016 0.00000 -0.00908 -0.00906 -1.79369 D191 -1.80598 0.00008 0.00000 -0.00791 -0.00791 -1.81389 D192 2.72177 -0.00017 0.00000 -0.04005 -0.04001 2.68177 D193 0.00349 0.00000 0.00000 -0.00068 -0.00068 0.00281 D194 -1.77388 0.00029 0.00000 -0.00254 -0.00245 -1.77633 D195 1.35719 0.00029 0.00000 -0.00204 -0.00197 1.35522 D196 -2.22711 -0.00009 0.00000 -0.01675 -0.01713 -2.24424 D197 0.90396 -0.00009 0.00000 -0.01625 -0.01665 0.88731 D198 0.08899 0.00003 0.00000 0.00711 0.00716 0.09615 D199 -3.06313 0.00003 0.00000 0.00762 0.00764 -3.05549 D200 2.83939 -0.00021 0.00000 -0.02825 -0.02798 2.81141 D201 -0.31273 -0.00020 0.00000 -0.02774 -0.02750 -0.34023 D202 -1.37226 -0.00004 0.00000 0.01136 0.01131 -1.36095 D203 -1.13150 0.00015 0.00000 0.00768 0.00766 -1.12384 D204 -1.36736 -0.00014 0.00000 0.00860 0.00859 -1.35877 D205 -0.14907 -0.00001 0.00000 -0.01061 -0.01066 -0.15973 D206 3.00188 -0.00001 0.00000 -0.01104 -0.01107 2.99081 Item Value Threshold Converged? Maximum Force 0.003287 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.080047 0.001800 NO RMS Displacement 0.013989 0.001200 NO Predicted change in Energy=-6.946169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392372 0.788390 -0.511289 2 1 0 -3.336180 1.148442 -0.081106 3 1 0 -2.355418 1.191778 -1.528466 4 6 0 -2.395363 -0.770148 -0.522291 5 1 0 -2.354858 -1.159298 -1.544903 6 1 0 -3.342699 -1.132734 -0.102183 7 6 0 -1.274314 1.366541 0.331448 8 1 0 -1.115030 2.439904 0.262616 9 6 0 -0.858092 0.695393 1.475985 10 1 0 -0.319769 1.228437 2.254871 11 6 0 -0.863648 -0.707985 1.469027 12 1 0 -0.330104 -1.253007 2.242895 13 6 0 -1.283319 -1.364605 0.317205 14 1 0 -1.132551 -2.438533 0.238414 15 6 0 1.511015 1.139659 -0.252646 16 6 0 0.369343 0.697467 -1.082087 17 6 0 0.367074 -0.695616 -1.084767 18 6 0 1.506955 -1.144378 -0.255918 19 8 0 2.079886 -0.004357 0.320277 20 1 0 -0.031006 1.347424 -1.847979 21 1 0 -0.033290 -1.341160 -1.854397 22 8 0 1.944956 2.238994 -0.035134 23 8 0 1.936253 -2.246081 -0.041168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097938 0.000000 3 H 1.094868 1.748891 0.000000 4 C 1.558580 2.181918 2.205253 0.000000 5 H 2.205279 2.903680 2.351134 1.094904 0.000000 6 H 2.182019 2.281282 2.900407 1.097909 1.748707 7 C 1.514767 2.114015 2.158381 2.559504 3.326880 8 H 2.226663 2.592205 2.510847 3.543976 4.214090 9 C 2.512354 2.961538 3.393392 2.916183 3.847851 10 H 3.484389 3.816009 4.296376 4.001882 4.927590 11 C 2.915097 3.458706 3.849603 2.513039 3.392811 12 H 4.000722 4.494933 4.929709 3.484924 4.296024 13 C 2.559646 3.269295 3.330314 1.514851 2.158192 14 H 3.544324 4.221902 4.218581 2.226404 2.512110 15 C 3.927686 4.850237 4.071822 4.356588 4.679755 16 C 2.821551 3.864744 2.804982 3.179759 3.329121 17 C 3.185231 4.256991 3.342318 2.820106 2.799222 18 C 4.359537 5.361300 4.689876 3.929261 4.071278 19 O 4.617471 5.551920 4.951819 4.617814 4.947700 20 H 2.770435 3.753080 2.351426 3.439730 3.431588 21 H 3.450245 4.500196 3.451708 2.771273 2.349157 22 O 4.598195 5.392756 4.671180 5.303831 5.684733 23 O 5.307168 6.270800 5.696435 4.601386 4.675035 6 7 8 9 10 6 H 0.000000 7 C 3.273015 0.000000 8 H 4.226030 1.087298 0.000000 9 C 3.464959 1.390556 2.140467 0.000000 10 H 4.502104 2.151693 2.463569 1.086549 0.000000 11 C 2.965605 2.401331 3.380507 1.403406 2.159417 12 H 3.819632 3.377453 4.263239 2.159441 2.481494 13 C 2.114403 2.731197 3.808620 2.401496 3.377401 14 H 2.589570 3.808850 4.878528 3.380592 4.263024 15 C 5.361432 2.854942 2.975272 2.966177 3.106009 16 C 4.253129 2.268777 2.654747 2.837312 3.448492 17 C 3.862508 2.992041 3.720694 3.161233 3.914960 18 C 4.852105 3.792779 4.471103 3.460881 3.907843 19 O 5.554830 3.623553 4.023087 3.233732 3.319755 20 H 4.490690 2.509200 2.612132 3.486826 4.114720 21 H 3.750451 3.694550 4.466358 3.989899 4.854996 22 O 6.271550 3.355481 3.080996 3.538822 3.375548 23 O 5.395424 4.847434 5.600096 4.331558 4.736423 11 12 13 14 15 11 C 0.000000 12 H 1.086549 0.000000 13 C 1.390672 2.151593 0.000000 14 H 2.140447 2.463196 1.087318 0.000000 15 C 3.466550 3.916924 3.795309 4.475828 0.000000 16 C 3.162870 3.917790 2.990226 3.719396 1.478824 17 C 2.834907 3.445298 2.266467 2.652818 2.317166 18 C 2.964057 3.103330 2.857027 2.980972 2.284043 19 O 3.237145 3.326204 3.627868 4.031335 1.400224 20 H 3.990054 4.856640 3.689364 4.460931 2.228471 21 H 3.483612 4.108974 2.505789 2.606235 3.332409 22 O 4.339982 4.749672 4.850961 5.605813 1.201729 23 O 3.533536 3.367420 3.357242 3.087517 3.418887 16 17 18 19 20 16 C 0.000000 17 C 1.393087 0.000000 18 C 2.317134 1.479090 0.000000 19 O 2.320590 2.320713 1.399963 0.000000 20 H 1.081348 2.216974 3.333026 3.314289 0.000000 21 H 2.216884 1.081364 2.228500 3.313874 2.688592 22 O 2.440281 3.493333 3.418742 2.275334 2.825904 23 O 3.493307 2.440361 1.201734 2.275214 4.477494 21 22 23 21 H 0.000000 22 O 4.476682 0.000000 23 O 2.825912 4.485087 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 2.396423 -0.783008 -0.563988 2 1 0 3.351184 -1.141891 -0.157660 3 1 0 2.335387 -1.184729 -1.580664 4 6 0 2.396066 0.775549 -0.572317 5 1 0 2.329781 1.166366 -1.592946 6 1 0 3.352681 1.139326 -0.174876 7 6 0 1.300465 -1.364854 0.304833 8 1 0 1.141665 -2.438417 0.238031 9 6 0 0.911051 -0.696507 1.460391 10 1 0 0.393002 -1.231967 2.251275 11 6 0 0.913663 0.706890 1.455769 12 1 0 0.398141 1.249509 2.243416 13 6 0 1.303726 1.366324 0.295181 14 1 0 1.148955 2.440079 0.221992 15 6 0 -1.498764 -1.142593 -0.210537 16 6 0 -0.378607 -0.696680 -1.066884 17 6 0 -0.379155 0.696407 -1.067167 18 6 0 -1.499297 1.141450 -0.209889 19 8 0 -2.055704 -0.000708 0.378145 20 1 0 0.004164 -1.344517 -1.843485 21 1 0 0.000980 1.344073 -1.845225 22 8 0 -1.925082 -2.243171 0.015592 23 8 0 -1.925386 2.241916 0.017239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240716 0.8546921 0.6507020 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6198466454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683354810 A.U. after 13 cycles Convg = 0.3672D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.41D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.24D+01 6.91D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.41D-01 1.26D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.65D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-05 5.83D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.60D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.42D-12 3.33D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.50D-15 1.08D-08. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 110.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000037544 -0.000209732 0.000334518 2 1 -0.000084945 0.000138666 -0.000182474 3 1 -0.000044258 0.000065078 -0.000110159 4 6 -0.000034383 0.000180140 0.000319290 5 1 -0.000058782 -0.000066857 -0.000105772 6 1 -0.000080327 -0.000120771 -0.000159904 7 6 -0.000150830 0.000015709 -0.000104023 8 1 -0.000194879 0.000140873 0.000085469 9 6 -0.000276282 -0.000146630 0.000331235 10 1 -0.000027512 0.000040393 0.000057592 11 6 -0.000272349 0.000144394 0.000346768 12 1 -0.000025548 -0.000036285 0.000058231 13 6 -0.000135313 -0.000003245 -0.000102693 14 1 -0.000183398 -0.000135043 0.000090890 15 6 0.000440811 -0.000080019 -0.000336170 16 6 0.000079852 0.000064170 0.000193839 17 6 0.000061548 -0.000059809 0.000150349 18 6 0.000441644 0.000071077 -0.000346293 19 8 0.000177210 -0.000005160 -0.000043846 20 1 0.000162740 0.000065880 -0.000233444 21 1 0.000149217 -0.000060923 -0.000234739 22 8 0.000045523 0.000119726 0.000003332 23 8 0.000047804 -0.000121634 -0.000011996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441644 RMS 0.000170408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252881 RMS 0.000038318 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.00848 0.00032 0.00105 0.00167 0.00262 Eigenvalues --- 0.00320 0.00513 0.00522 0.00565 0.00582 Eigenvalues --- 0.00751 0.00784 0.00952 0.00985 0.01107 Eigenvalues --- 0.01145 0.01228 0.01449 0.01584 0.01843 Eigenvalues --- 0.01938 0.02003 0.02088 0.02220 0.02288 Eigenvalues --- 0.02480 0.02871 0.03236 0.03445 0.03600 Eigenvalues --- 0.04440 0.04492 0.05695 0.05848 0.06193 Eigenvalues --- 0.06428 0.07192 0.07238 0.07532 0.10095 Eigenvalues --- 0.10804 0.12731 0.13794 0.16706 0.18674 Eigenvalues --- 0.21270 0.23107 0.23757 0.25080 0.25160 Eigenvalues --- 0.25498 0.25996 0.26323 0.27117 0.29013 Eigenvalues --- 0.30170 0.32786 0.33126 0.36144 0.36209 Eigenvalues --- 0.41022 0.90114 0.91367 Eigenvectors required to have negative eigenvalues: R30 R17 R20 R33 R32 1 0.31020 0.30911 0.21413 0.21353 0.15987 R18 R31 R16 R11 R27 1 0.15981 0.15265 0.15122 0.14041 0.13996 RFO step: Lambda0=3.058779264D-07 Lambda=-7.34593599D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564589 RMS(Int)= 0.00003216 Iteration 2 RMS(Cart)= 0.00002165 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07480 0.00005 0.00000 0.00016 0.00016 2.07496 R2 2.06900 0.00006 0.00000 0.00047 0.00041 2.06941 R3 2.94529 0.00003 0.00000 -0.00066 -0.00068 2.94461 R4 2.86249 0.00000 0.00000 0.00055 0.00054 2.86303 R5 5.33196 0.00005 0.00000 -0.00076 -0.00074 5.33121 R6 5.23536 0.00008 0.00000 0.00017 0.00019 5.23555 R7 5.30065 0.00006 0.00000 -0.00686 -0.00686 5.29379 R8 2.06907 0.00006 0.00000 0.00041 0.00039 2.06946 R9 2.07475 0.00005 0.00000 0.00020 0.00020 2.07495 R10 2.86265 0.00000 0.00000 0.00044 0.00043 2.86308 R11 5.32923 0.00005 0.00000 0.00136 0.00137 5.33060 R12 5.23695 0.00008 0.00000 -0.00115 -0.00113 5.23582 R13 5.28976 0.00006 0.00000 0.00207 0.00206 5.29182 R14 2.05470 0.00003 0.00000 0.00036 0.00036 2.05506 R15 2.62777 0.00011 0.00000 0.00128 0.00127 2.62904 R16 5.39506 0.00014 0.00000 0.03211 0.03206 5.42712 R17 4.28737 0.00003 0.00000 -0.00033 -0.00032 4.28705 R18 4.74170 0.00008 0.00000 0.00048 0.00050 4.74220 R19 5.62245 0.00015 0.00000 0.04078 0.04079 5.66324 R20 5.01674 0.00006 0.00000 0.00791 0.00791 5.02465 R21 2.05328 0.00005 0.00000 0.00023 0.00023 2.05351 R22 2.65205 -0.00001 0.00000 -0.00063 -0.00064 2.65141 R23 5.60526 0.00025 0.00000 0.04312 0.04310 5.64837 R24 5.36174 0.00013 0.00000 0.00558 0.00560 5.36734 R25 2.05328 0.00005 0.00000 0.00023 0.00023 2.05351 R26 2.62799 0.00011 0.00000 0.00110 0.00109 2.62908 R27 5.35720 0.00013 0.00000 0.00908 0.00909 5.36629 R28 5.60126 0.00025 0.00000 0.04621 0.04618 5.64744 R29 2.05473 0.00003 0.00000 0.00033 0.00033 2.05507 R30 4.28300 0.00003 0.00000 0.00283 0.00283 4.28583 R31 5.39900 0.00014 0.00000 0.02858 0.02856 5.42755 R32 4.73526 0.00008 0.00000 0.00539 0.00541 4.74066 R33 5.01310 0.00006 0.00000 0.01047 0.01043 5.02353 R34 5.63322 0.00015 0.00000 0.03163 0.03167 5.66489 R35 2.79457 -0.00001 0.00000 0.00115 0.00121 2.79578 R36 2.64604 0.00008 0.00000 -0.00027 -0.00032 2.64572 R37 2.27094 0.00012 0.00000 0.00001 0.00001 2.27095 R38 2.63255 0.00012 0.00000 0.00168 0.00176 2.63431 R39 2.04345 0.00008 0.00000 0.00058 0.00057 2.04402 R40 2.79507 -0.00001 0.00000 0.00077 0.00083 2.79590 R41 2.04348 0.00008 0.00000 0.00057 0.00055 2.04404 R42 2.64555 0.00008 0.00000 0.00010 0.00007 2.64561 R43 2.27095 0.00012 0.00000 0.00000 0.00000 2.27095 A1 1.84647 -0.00001 0.00000 -0.00174 -0.00174 1.84474 A2 1.90609 0.00000 0.00000 0.00164 0.00164 1.90772 A3 1.86643 0.00001 0.00000 0.00094 0.00095 1.86737 A4 2.76854 0.00000 0.00000 -0.00099 -0.00102 2.76752 A5 2.59743 -0.00002 0.00000 -0.00499 -0.00499 2.59244 A6 1.94114 0.00000 0.00000 -0.00035 -0.00038 1.94076 A7 1.92979 -0.00001 0.00000 -0.00055 -0.00053 1.92926 A8 0.98680 -0.00001 0.00000 -0.00286 -0.00285 0.98395 A9 1.96818 0.00001 0.00000 0.00004 0.00004 1.96823 A10 1.53902 0.00001 0.00000 0.00218 0.00218 1.54120 A11 1.77216 0.00001 0.00000 0.00285 0.00285 1.77501 A12 1.94114 0.00001 0.00000 -0.00037 -0.00039 1.94075 A13 1.90625 0.00000 0.00000 0.00150 0.00149 1.90774 A14 1.96827 0.00001 0.00000 0.00000 -0.00001 1.96826 A15 1.54389 0.00001 0.00000 -0.00173 -0.00172 1.54218 A16 1.78012 0.00001 0.00000 -0.00355 -0.00355 1.77657 A17 1.84619 -0.00001 0.00000 -0.00152 -0.00151 1.84468 A18 1.92939 -0.00001 0.00000 -0.00021 -0.00020 1.92919 A19 0.98398 -0.00001 0.00000 -0.00049 -0.00048 0.98350 A20 1.86687 0.00001 0.00000 0.00059 0.00058 1.86746 A21 2.76591 0.00000 0.00000 0.00102 0.00101 2.76692 A22 2.58931 -0.00001 0.00000 0.00157 0.00156 2.59088 A23 2.03722 0.00002 0.00000 -0.00168 -0.00168 2.03554 A24 2.08821 -0.00002 0.00000 -0.00077 -0.00077 2.08744 A25 2.18457 -0.00001 0.00000 -0.00462 -0.00463 2.17994 A26 2.07684 -0.00001 0.00000 -0.00042 -0.00045 2.07639 A27 1.45045 0.00000 0.00000 0.00375 0.00376 1.45421 A28 2.16871 0.00003 0.00000 0.00254 0.00253 2.17124 A29 0.84768 -0.00001 0.00000 -0.00433 -0.00433 0.84335 A30 2.09617 0.00000 0.00000 -0.00010 -0.00010 2.09607 A31 2.06846 0.00000 0.00000 -0.00011 -0.00011 2.06835 A32 2.08989 0.00000 0.00000 0.00064 0.00064 2.09052 A33 1.51934 0.00003 0.00000 0.00627 0.00629 1.52563 A34 2.01707 0.00001 0.00000 0.00294 0.00293 2.02000 A35 1.72141 0.00000 0.00000 -0.00254 -0.00253 1.71888 A36 1.56877 0.00001 0.00000 0.00035 0.00035 1.56912 A37 2.08992 0.00000 0.00000 0.00060 0.00059 2.09052 A38 2.06855 0.00000 0.00000 -0.00019 -0.00020 2.06835 A39 1.56918 0.00001 0.00000 0.00010 0.00011 1.56929 A40 1.71828 0.00001 0.00000 0.00013 0.00012 1.71840 A41 2.09583 0.00000 0.00000 0.00019 0.00019 2.09603 A42 2.01597 0.00001 0.00000 0.00380 0.00379 2.01976 A43 1.51868 0.00003 0.00000 0.00677 0.00677 1.52545 A44 2.08891 -0.00002 0.00000 -0.00138 -0.00138 2.08753 A45 2.03669 0.00001 0.00000 -0.00125 -0.00124 2.03544 A46 2.18404 -0.00001 0.00000 -0.00406 -0.00407 2.17997 A47 2.07661 0.00000 0.00000 -0.00026 -0.00029 2.07632 A48 2.16860 0.00003 0.00000 0.00273 0.00273 2.17133 A49 1.44776 0.00000 0.00000 0.00589 0.00588 1.45364 A50 0.84762 -0.00001 0.00000 -0.00423 -0.00423 0.84339 A51 1.95798 0.00002 0.00000 0.00569 0.00568 1.96366 A52 1.81580 0.00002 0.00000 0.00334 0.00334 1.81914 A53 0.73709 0.00000 0.00000 -0.00559 -0.00555 0.73154 A54 2.27153 0.00001 0.00000 0.00417 0.00418 2.27571 A55 1.45814 0.00002 0.00000 0.00543 0.00543 1.46357 A56 1.53446 0.00002 0.00000 0.00974 0.00972 1.54417 A57 1.89647 0.00003 0.00000 0.00305 0.00306 1.89952 A58 1.87427 0.00001 0.00000 0.00082 0.00088 1.87515 A59 2.28343 -0.00001 0.00000 -0.00095 -0.00096 2.28247 A60 2.12545 0.00000 0.00000 0.00014 0.00009 2.12554 A61 0.83537 0.00000 0.00000 -0.00078 -0.00078 0.83459 A62 0.92003 0.00000 0.00000 -0.00035 -0.00036 0.91967 A63 2.25562 0.00005 0.00000 0.01468 0.01468 2.27031 A64 1.60182 -0.00001 0.00000 -0.00159 -0.00161 1.60021 A65 0.85453 0.00000 0.00000 0.00103 0.00102 0.85556 A66 0.95427 0.00000 0.00000 0.00046 0.00047 0.95473 A67 1.29051 0.00001 0.00000 0.00025 0.00023 1.29074 A68 2.47591 0.00004 0.00000 0.01361 0.01359 2.48950 A69 1.74603 -0.00001 0.00000 -0.00302 -0.00305 1.74298 A70 0.95418 0.00000 0.00000 0.00038 0.00039 0.95457 A71 1.87017 0.00000 0.00000 -0.00024 -0.00025 1.86992 A72 0.79808 0.00001 0.00000 -0.00086 -0.00087 0.79721 A73 2.28685 0.00000 0.00000 -0.00107 -0.00109 2.28575 A74 1.32559 0.00001 0.00000 0.00027 0.00029 1.32588 A75 1.57110 -0.00001 0.00000 0.00099 0.00098 1.57208 A76 2.07013 0.00001 0.00000 -0.00023 -0.00023 2.06991 A77 1.87691 0.00000 0.00000 -0.00068 -0.00073 1.87618 A78 2.09827 -0.00002 0.00000 -0.00332 -0.00335 2.09492 A79 2.21317 -0.00001 0.00000 -0.00217 -0.00219 2.21097 A80 0.92098 0.00000 0.00000 -0.00110 -0.00110 0.91987 A81 0.83580 0.00000 0.00000 -0.00109 -0.00109 0.83472 A82 1.59844 -0.00001 0.00000 0.00117 0.00115 1.59959 A83 2.25896 0.00005 0.00000 0.01202 0.01201 2.27096 A84 1.29243 0.00001 0.00000 -0.00129 -0.00130 1.29113 A85 0.85624 0.00000 0.00000 -0.00034 -0.00034 0.85590 A86 0.95632 0.00000 0.00000 -0.00117 -0.00116 0.95516 A87 1.73914 0.00000 0.00000 0.00255 0.00253 1.74167 A88 2.48363 0.00004 0.00000 0.00743 0.00737 2.49101 A89 0.95710 0.00000 0.00000 -0.00197 -0.00195 0.95515 A90 0.79875 0.00001 0.00000 -0.00137 -0.00137 0.79738 A91 1.57413 -0.00001 0.00000 -0.00142 -0.00143 1.57270 A92 2.06895 0.00002 0.00000 0.00076 0.00076 2.06972 A93 1.87042 -0.00001 0.00000 -0.00039 -0.00040 1.87002 A94 2.28758 0.00000 0.00000 -0.00158 -0.00160 2.28599 A95 1.32171 0.00001 0.00000 0.00341 0.00342 1.32514 A96 1.87661 0.00000 0.00000 -0.00046 -0.00050 1.87611 A97 2.21298 -0.00001 0.00000 -0.00205 -0.00207 2.21091 A98 2.09791 -0.00002 0.00000 -0.00304 -0.00307 2.09484 A99 0.73660 0.00000 0.00000 -0.00515 -0.00512 0.73148 A100 1.53869 0.00001 0.00000 0.00631 0.00630 1.54499 A101 1.89303 0.00003 0.00000 0.00584 0.00584 1.89887 A102 1.96048 0.00001 0.00000 0.00367 0.00367 1.96415 A103 1.81561 0.00002 0.00000 0.00350 0.00351 1.81911 A104 2.27529 0.00001 0.00000 0.00117 0.00118 2.27647 A105 1.45924 0.00002 0.00000 0.00451 0.00452 1.46376 A106 1.87440 0.00001 0.00000 0.00071 0.00077 1.87517 A107 2.28312 -0.00001 0.00000 -0.00071 -0.00072 2.28240 A108 2.12562 0.00000 0.00000 0.00001 -0.00003 2.12559 A109 1.90779 -0.00001 0.00000 -0.00042 -0.00045 1.90734 D1 2.03638 -0.00002 0.00000 -0.00547 -0.00549 2.03090 D2 0.00522 0.00000 0.00000 -0.00431 -0.00433 0.00090 D3 -2.06791 -0.00002 0.00000 -0.00605 -0.00606 -2.07397 D4 -2.91751 -0.00001 0.00000 -0.00574 -0.00575 -2.92326 D5 3.05475 -0.00002 0.00000 -0.00716 -0.00716 3.04759 D6 0.00497 0.00000 0.00000 -0.00414 -0.00414 0.00083 D7 -2.02619 0.00001 0.00000 -0.00298 -0.00298 -2.02917 D8 2.18386 0.00000 0.00000 -0.00472 -0.00471 2.17915 D9 1.33427 0.00000 0.00000 -0.00441 -0.00440 1.32986 D10 1.02334 -0.00001 0.00000 -0.00583 -0.00582 1.01752 D11 -2.17439 0.00000 0.00000 -0.00317 -0.00317 -2.17756 D12 2.07764 0.00001 0.00000 -0.00201 -0.00201 2.07562 D13 0.00450 0.00000 0.00000 -0.00375 -0.00374 0.00076 D14 -0.84509 0.00000 0.00000 -0.00344 -0.00344 -0.84853 D15 -1.15602 -0.00001 0.00000 -0.00485 -0.00485 -1.16087 D16 -1.32678 -0.00001 0.00000 -0.00176 -0.00176 -1.32855 D17 2.92524 0.00001 0.00000 -0.00060 -0.00061 2.92464 D18 0.85211 -0.00001 0.00000 -0.00234 -0.00234 0.84977 D19 0.00251 0.00000 0.00000 -0.00203 -0.00203 0.00048 D20 -0.30842 -0.00001 0.00000 -0.00345 -0.00344 -0.31186 D21 -1.01381 0.00001 0.00000 -0.00201 -0.00202 -1.01583 D22 -3.04497 0.00002 0.00000 -0.00086 -0.00086 -3.04583 D23 1.16508 0.00001 0.00000 -0.00259 -0.00259 1.16249 D24 0.31548 0.00001 0.00000 -0.00228 -0.00228 0.31320 D25 0.00455 0.00000 0.00000 -0.00370 -0.00369 0.00086 D26 -1.20702 0.00002 0.00000 0.01062 0.01063 -1.19639 D27 1.50939 -0.00001 0.00000 0.00338 0.00339 1.51278 D28 -3.02914 0.00001 0.00000 0.00757 0.00756 -3.02158 D29 0.79524 0.00001 0.00000 0.00881 0.00882 0.80407 D30 -2.77153 -0.00003 0.00000 0.00157 0.00158 -2.76995 D31 -1.02688 0.00000 0.00000 0.00575 0.00575 -1.02112 D32 2.98078 0.00001 0.00000 0.00795 0.00795 2.98873 D33 -0.58600 -0.00002 0.00000 0.00071 0.00070 -0.58529 D34 1.15866 0.00000 0.00000 0.00489 0.00488 1.16354 D35 -0.07055 0.00003 0.00000 0.01594 0.01593 -0.05462 D36 0.98317 0.00004 0.00000 0.01522 0.01521 0.99839 D37 0.53240 0.00002 0.00000 0.01407 0.01408 0.54648 D38 2.53071 0.00004 0.00000 0.01766 0.01765 2.54837 D39 -2.60635 -0.00001 0.00000 0.00239 0.00239 -2.60397 D40 -1.55263 0.00001 0.00000 0.00167 0.00167 -1.55096 D41 -2.00340 -0.00001 0.00000 0.00052 0.00053 -2.00287 D42 -0.00509 0.00000 0.00000 0.00411 0.00411 -0.00098 D43 0.57944 0.00002 0.00000 0.00477 0.00477 0.58421 D44 -2.98754 -0.00001 0.00000 -0.00245 -0.00245 -2.98999 D45 -1.16115 0.00000 0.00000 -0.00285 -0.00282 -1.16397 D46 2.76473 0.00003 0.00000 0.00411 0.00409 2.76882 D47 -0.80225 -0.00001 0.00000 -0.00311 -0.00313 -0.80538 D48 1.02413 0.00000 0.00000 -0.00351 -0.00349 1.02064 D49 -1.51650 0.00001 0.00000 0.00253 0.00254 -1.51396 D50 1.19971 -0.00002 0.00000 -0.00469 -0.00468 1.19503 D51 3.02610 -0.00001 0.00000 -0.00509 -0.00505 3.02105 D52 1.54888 -0.00001 0.00000 0.00140 0.00139 1.55027 D53 2.60282 0.00001 0.00000 0.00054 0.00053 2.60335 D54 -0.00509 0.00000 0.00000 0.00411 0.00411 -0.00098 D55 1.99108 0.00001 0.00000 0.00940 0.00944 2.00052 D56 -0.99980 -0.00004 0.00000 -0.00153 -0.00155 -1.00135 D57 0.05413 -0.00003 0.00000 -0.00238 -0.00240 0.05173 D58 -2.55378 -0.00003 0.00000 0.00119 0.00118 -2.55260 D59 -0.55761 -0.00002 0.00000 0.00647 0.00650 -0.55111 D60 -2.78151 0.00001 0.00000 0.00403 0.00402 -2.77748 D61 0.61564 0.00002 0.00000 0.00206 0.00206 0.61770 D62 -0.07470 -0.00002 0.00000 -0.00368 -0.00368 -0.07839 D63 -2.96074 -0.00001 0.00000 -0.00565 -0.00564 -2.96638 D64 1.70907 0.00000 0.00000 0.00305 0.00305 1.71212 D65 -1.17697 0.00001 0.00000 0.00109 0.00109 -1.17588 D66 -1.56842 0.00001 0.00000 0.00395 0.00398 -1.56444 D67 2.38495 -0.00002 0.00000 -0.00306 -0.00305 2.38190 D68 -2.18080 -0.00001 0.00000 0.00348 0.00348 -2.17732 D69 1.77257 -0.00004 0.00000 -0.00353 -0.00355 1.76902 D70 2.01591 -0.00001 0.00000 -0.00058 -0.00056 2.01535 D71 0.93712 -0.00003 0.00000 -0.00577 -0.00574 0.93138 D72 2.88762 0.00000 0.00000 0.00133 0.00132 2.88895 D73 0.00159 0.00000 0.00000 -0.00127 -0.00127 0.00032 D74 0.79896 -0.00002 0.00000 -0.00348 -0.00348 0.79548 D75 1.29260 -0.00004 0.00000 -0.00672 -0.00673 1.28587 D76 0.00064 0.00000 0.00000 -0.00052 -0.00052 0.00012 D77 -2.88539 0.00001 0.00000 -0.00311 -0.00311 -2.88851 D78 -2.08802 -0.00002 0.00000 -0.00533 -0.00532 -2.09334 D79 -1.59438 -0.00004 0.00000 -0.00856 -0.00857 -1.60295 D80 1.59824 0.00004 0.00000 0.00543 0.00545 1.60369 D81 -1.28779 0.00004 0.00000 0.00283 0.00286 -1.28494 D82 -0.49042 0.00002 0.00000 0.00062 0.00065 -0.48978 D83 0.00322 0.00000 0.00000 -0.00261 -0.00260 0.00062 D84 2.09034 0.00002 0.00000 0.00343 0.00343 2.09377 D85 -0.79570 0.00002 0.00000 0.00084 0.00084 -0.79486 D86 0.00168 0.00000 0.00000 -0.00137 -0.00137 0.00031 D87 0.49532 -0.00002 0.00000 -0.00461 -0.00462 0.49070 D88 -1.66131 0.00001 0.00000 0.00272 0.00271 -1.65859 D89 1.47482 0.00000 0.00000 0.00624 0.00626 1.48107 D90 -0.67112 -0.00001 0.00000 0.00187 0.00186 -0.66926 D91 2.53369 0.00000 0.00000 0.00123 0.00123 2.53491 D92 -0.61338 0.00000 0.00000 0.00475 0.00477 -0.60860 D93 -2.75931 -0.00001 0.00000 0.00038 0.00037 -2.75894 D94 -2.52509 0.00001 0.00000 0.00189 0.00189 -2.52320 D95 -2.38152 0.00001 0.00000 0.00118 0.00117 -2.38035 D96 -1.40472 0.00001 0.00000 0.00133 0.00134 -1.40338 D97 2.14853 0.00001 0.00000 0.00463 0.00465 2.15317 D98 -1.81257 0.00000 0.00000 0.00254 0.00253 -1.81005 D99 1.60615 0.00000 0.00000 0.00004 0.00003 1.60619 D100 1.74972 0.00000 0.00000 -0.00067 -0.00069 1.74903 D101 2.72653 0.00000 0.00000 -0.00051 -0.00052 2.72601 D102 -0.00341 0.00000 0.00000 0.00278 0.00279 -0.00062 D103 2.31867 -0.00001 0.00000 0.00069 0.00067 2.31934 D104 -0.61559 -0.00002 0.00000 -0.00217 -0.00217 -0.61776 D105 2.96106 0.00001 0.00000 0.00546 0.00546 2.96652 D106 1.18134 -0.00001 0.00000 -0.00453 -0.00453 1.17681 D107 2.78244 -0.00001 0.00000 -0.00483 -0.00483 2.77762 D108 0.07591 0.00002 0.00000 0.00280 0.00280 0.07871 D109 -1.70381 0.00000 0.00000 -0.00719 -0.00719 -1.71100 D110 -1.60640 0.00000 0.00000 0.00022 0.00023 -1.60617 D111 -1.74839 0.00000 0.00000 -0.00034 -0.00032 -1.74871 D112 -2.72647 0.00000 0.00000 0.00050 0.00050 -2.72597 D113 -0.00342 0.00000 0.00000 0.00279 0.00279 -0.00062 D114 -2.32693 0.00001 0.00000 0.00602 0.00605 -2.32088 D115 2.52491 -0.00001 0.00000 -0.00170 -0.00170 2.52320 D116 2.38291 -0.00001 0.00000 -0.00226 -0.00225 2.38066 D117 1.40484 -0.00001 0.00000 -0.00143 -0.00144 1.40340 D118 -2.15529 -0.00001 0.00000 0.00086 0.00086 -2.15443 D119 1.80438 0.00000 0.00000 0.00410 0.00412 1.80849 D120 -2.53428 0.00000 0.00000 -0.00071 -0.00071 -2.53500 D121 0.60483 0.00001 0.00000 0.00213 0.00213 0.60696 D122 2.75195 0.00002 0.00000 0.00556 0.00559 2.75754 D123 1.66085 0.00000 0.00000 -0.00227 -0.00229 1.65856 D124 -1.48322 0.00000 0.00000 0.00057 0.00055 -1.48267 D125 0.66389 0.00001 0.00000 0.00400 0.00402 0.66791 D126 1.55800 0.00000 0.00000 0.00440 0.00439 1.56239 D127 -2.39347 0.00002 0.00000 0.00994 0.00992 -2.38355 D128 2.17909 0.00001 0.00000 -0.00214 -0.00212 2.17697 D129 -1.77238 0.00004 0.00000 0.00340 0.00342 -1.76897 D130 -2.00976 0.00000 0.00000 -0.00441 -0.00443 -2.01419 D131 1.98886 0.00004 0.00000 0.01028 0.01026 1.99912 D132 1.77818 0.00001 0.00000 0.00613 0.00612 1.78430 D133 2.24670 0.00006 0.00000 0.01485 0.01501 2.26171 D134 -0.09743 0.00000 0.00000 0.00041 0.00040 -0.09703 D135 -2.81450 0.00005 0.00000 0.01380 0.01376 -2.80074 D136 -1.35370 0.00000 0.00000 0.00514 0.00511 -1.34859 D137 -0.88518 0.00004 0.00000 0.01386 0.01400 -0.87118 D138 3.05388 -0.00002 0.00000 -0.00058 -0.00061 3.05327 D139 0.33680 0.00003 0.00000 0.01280 0.01275 0.34955 D140 1.12703 -0.00002 0.00000 -0.01005 -0.01004 1.11699 D141 1.36522 -0.00002 0.00000 -0.01222 -0.01222 1.35300 D142 1.36041 -0.00002 0.00000 -0.00911 -0.00910 1.35131 D143 0.16020 0.00001 0.00000 0.00000 0.00001 0.16021 D144 -2.99004 0.00002 0.00000 0.00087 0.00091 -2.98913 D145 0.00281 0.00000 0.00000 -0.00227 -0.00227 0.00054 D146 0.37093 0.00001 0.00000 -0.00278 -0.00279 0.36814 D147 -0.91798 0.00000 0.00000 -0.00111 -0.00110 -0.91908 D148 -0.50123 0.00001 0.00000 -0.00311 -0.00310 -0.50433 D149 -0.52143 0.00001 0.00000 -0.00440 -0.00440 -0.52582 D150 -2.30895 -0.00005 0.00000 -0.01585 -0.01583 -2.32479 D151 1.29528 0.00001 0.00000 -0.00255 -0.00255 1.29272 D152 -0.36360 -0.00001 0.00000 -0.00313 -0.00312 -0.36672 D153 0.00452 0.00000 0.00000 -0.00364 -0.00364 0.00088 D154 -1.28440 0.00000 0.00000 -0.00197 -0.00195 -1.28635 D155 -0.86764 0.00000 0.00000 -0.00397 -0.00395 -0.87160 D156 -0.88784 0.00000 0.00000 -0.00526 -0.00524 -0.89309 D157 -2.67537 -0.00006 0.00000 -0.01671 -0.01668 -2.69205 D158 0.92886 0.00000 0.00000 -0.00341 -0.00340 0.92546 D159 0.50856 -0.00001 0.00000 -0.00282 -0.00282 0.50574 D160 0.87668 0.00000 0.00000 -0.00333 -0.00334 0.87334 D161 -0.41224 -0.00001 0.00000 -0.00165 -0.00165 -0.41389 D162 0.00452 0.00000 0.00000 -0.00365 -0.00366 0.00086 D163 -0.01568 0.00000 0.00000 -0.00495 -0.00495 -0.02063 D164 -1.80321 -0.00006 0.00000 -0.01639 -0.01639 -1.81959 D165 1.80102 0.00000 0.00000 -0.00310 -0.00310 1.79792 D166 0.53295 -0.00001 0.00000 -0.00492 -0.00492 0.52803 D167 0.90107 0.00000 0.00000 -0.00543 -0.00544 0.89563 D168 -0.38785 -0.00001 0.00000 -0.00375 -0.00375 -0.39160 D169 0.02891 0.00000 0.00000 -0.00576 -0.00575 0.02315 D170 0.00871 0.00000 0.00000 -0.00705 -0.00704 0.00166 D171 -1.77882 -0.00006 0.00000 -0.01849 -0.01848 -1.79730 D172 1.82541 0.00000 0.00000 -0.00520 -0.00520 1.82021 D173 0.92249 0.00000 0.00000 -0.00254 -0.00255 0.91993 D174 1.29061 0.00000 0.00000 -0.00306 -0.00307 1.28753 D175 0.00169 0.00000 0.00000 -0.00138 -0.00138 0.00031 D176 0.41845 0.00000 0.00000 -0.00338 -0.00339 0.41506 D177 0.39825 0.00000 0.00000 -0.00467 -0.00468 0.39357 D178 -1.38928 -0.00005 0.00000 -0.01612 -0.01612 -1.40540 D179 2.21495 0.00000 0.00000 -0.00283 -0.00284 2.21211 D180 2.31255 0.00005 0.00000 0.01292 0.01290 2.32545 D181 2.68067 0.00006 0.00000 0.01240 0.01239 2.69306 D182 1.39175 0.00005 0.00000 0.01408 0.01408 1.40583 D183 1.80851 0.00006 0.00000 0.01208 0.01207 1.82058 D184 1.78831 0.00005 0.00000 0.01079 0.01078 1.79909 D185 0.00078 0.00000 0.00000 -0.00066 -0.00066 0.00012 D186 -2.67817 0.00006 0.00000 0.01264 0.01262 -2.66555 D187 -1.28965 -0.00001 0.00000 -0.00193 -0.00193 -1.29159 D188 -0.92153 0.00000 0.00000 -0.00244 -0.00245 -0.92398 D189 -2.21045 -0.00001 0.00000 -0.00077 -0.00076 -2.21121 D190 -1.79369 0.00000 0.00000 -0.00277 -0.00277 -1.79646 D191 -1.81389 0.00000 0.00000 -0.00406 -0.00406 -1.81795 D192 2.68177 -0.00006 0.00000 -0.01551 -0.01550 2.66627 D193 0.00281 0.00000 0.00000 -0.00221 -0.00221 0.00060 D194 -1.77633 -0.00001 0.00000 -0.00759 -0.00761 -1.78395 D195 1.35522 0.00001 0.00000 -0.00633 -0.00634 1.34888 D196 -2.24424 -0.00006 0.00000 -0.01695 -0.01704 -2.26128 D197 0.88731 -0.00004 0.00000 -0.01569 -0.01577 0.87154 D198 0.09615 0.00001 0.00000 0.00067 0.00068 0.09682 D199 -3.05549 0.00002 0.00000 0.00193 0.00195 -3.05354 D200 2.81141 -0.00005 0.00000 -0.01133 -0.01130 2.80011 D201 -0.34023 -0.00003 0.00000 -0.01007 -0.01003 -0.35026 D202 -1.36095 0.00002 0.00000 0.00956 0.00954 -1.35142 D203 -1.12384 0.00002 0.00000 0.00750 0.00749 -1.11635 D204 -1.35877 0.00002 0.00000 0.00704 0.00703 -1.35174 D205 -0.15973 -0.00001 0.00000 -0.00040 -0.00041 -0.16014 D206 2.99081 -0.00002 0.00000 -0.00152 -0.00154 2.98927 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.036816 0.001800 NO RMS Displacement 0.005648 0.001200 NO Predicted change in Energy=-3.726277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393078 0.787008 -0.513100 2 1 0 -3.339146 1.150268 -0.090428 3 1 0 -2.350252 1.187806 -1.531305 4 6 0 -2.396881 -0.771190 -0.520650 5 1 0 -2.355137 -1.162303 -1.542682 6 1 0 -3.345084 -1.133920 -0.102350 7 6 0 -1.278375 1.366595 0.333595 8 1 0 -1.124538 2.441128 0.267670 9 6 0 -0.867692 0.696293 1.481440 10 1 0 -0.335978 1.230991 2.263894 11 6 0 -0.871628 -0.706756 1.475154 12 1 0 -0.343036 -1.251414 2.252838 13 6 0 -1.285673 -1.364444 0.321211 14 1 0 -1.137926 -2.439215 0.245819 15 6 0 1.522731 1.138385 -0.257660 16 6 0 0.370193 0.699507 -1.074883 17 6 0 0.366821 -0.694497 -1.080250 18 6 0 1.517178 -1.145158 -0.266257 19 8 0 2.097900 -0.006965 0.305820 20 1 0 -0.028136 1.349540 -1.842188 21 1 0 -0.034196 -1.336619 -1.852810 22 8 0 1.960229 2.237035 -0.043825 23 8 0 1.949174 -2.247551 -0.060650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098022 0.000000 3 H 1.095087 1.747984 0.000000 4 C 1.558221 2.182878 2.204827 0.000000 5 H 2.204834 2.902637 2.350141 1.095108 0.000000 6 H 2.182887 2.284227 2.902071 1.098015 1.747958 7 C 1.515050 2.115035 2.158412 2.559475 3.327936 8 H 2.225963 2.588251 2.511873 3.543909 4.216215 9 C 2.512613 2.963941 3.393553 2.915525 3.848660 10 H 3.484319 3.816853 4.296825 4.001216 4.928984 11 C 2.915355 3.462402 3.848960 2.512724 3.393473 12 H 4.001031 4.498405 4.929346 3.484412 4.296797 13 C 2.559525 3.272610 3.328532 1.515078 2.158405 14 H 3.543992 4.224076 4.217011 2.225927 2.512139 15 C 3.939833 4.864767 4.077330 4.367951 4.688530 16 C 2.821157 3.864134 2.801353 3.182267 3.333557 17 C 3.183326 4.256418 3.336016 2.820830 2.800311 18 C 4.368559 5.374363 4.690425 3.940104 4.077301 19 O 4.633563 5.572940 4.958686 4.633589 4.957954 20 H 2.770536 3.751154 2.348410 3.443096 3.437149 21 H 3.445133 4.495919 3.440960 2.770675 2.348049 22 O 4.612384 5.409862 4.679073 5.316125 5.694248 23 O 5.316806 6.285888 5.696453 4.612964 4.679881 6 7 8 9 10 6 H 0.000000 7 C 3.273211 0.000000 8 H 4.224774 1.087490 0.000000 9 C 3.463458 1.391227 2.140948 0.000000 10 H 4.499626 2.152337 2.463974 1.086672 0.000000 11 C 2.964621 2.401537 3.380999 1.403068 2.159605 12 H 3.817461 3.378213 4.264564 2.159602 2.482439 13 C 2.115117 2.731076 3.809358 2.401557 3.378198 14 H 2.587772 3.809412 4.880410 3.381005 4.264523 15 C 5.374302 2.871908 2.996856 2.988986 3.133945 16 C 4.255651 2.268610 2.658931 2.840274 3.453778 17 C 3.863628 2.992278 3.724672 3.165529 3.922337 18 C 4.865037 3.805764 4.486111 3.483244 3.934709 19 O 5.573393 3.645088 4.047063 3.266709 3.360111 20 H 4.494080 2.509466 2.616326 3.489711 4.119311 21 H 3.750624 3.692656 4.467287 3.993077 4.861167 22 O 6.285946 3.374710 3.107164 3.563349 3.407383 23 O 5.410276 4.861538 5.615978 4.356489 4.767146 11 12 13 14 15 11 C 0.000000 12 H 1.086671 0.000000 13 C 1.391248 2.152330 0.000000 14 H 2.140933 2.463909 1.087495 0.000000 15 C 3.484271 3.936347 3.806098 4.486849 0.000000 16 C 3.165815 3.922820 2.991800 3.724279 1.479463 17 C 2.839717 3.453047 2.267964 2.658339 2.317809 18 C 2.988494 3.133293 2.872138 2.997729 2.283567 19 O 3.267283 3.361205 3.645758 4.048457 1.400056 20 H 3.993067 4.861415 3.691531 4.466103 2.227219 21 H 3.489034 4.118129 2.508652 2.614991 3.330791 22 O 4.358052 4.769588 4.862076 5.616919 1.201733 23 O 3.562256 3.405693 3.374898 3.108190 3.418367 16 17 18 19 20 16 C 0.000000 17 C 1.394019 0.000000 18 C 2.317810 1.479527 0.000000 19 O 2.321727 2.321750 1.399998 0.000000 20 H 1.081649 2.216896 3.330927 3.312714 0.000000 21 H 2.216869 1.081658 2.227233 3.312626 2.686187 22 O 2.440346 3.493853 3.418334 2.275246 2.824066 23 O 3.493852 2.440369 1.201734 2.275224 4.474673 21 22 23 21 H 0.000000 22 O 4.474501 0.000000 23 O 2.824073 4.484632 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 2.397534 -0.779766 -0.578521 2 1 0 3.356742 -1.142270 -0.185884 3 1 0 2.325085 -1.176768 -1.596536 4 6 0 2.397385 0.778454 -0.580100 5 1 0 2.324011 1.173372 -1.598883 6 1 0 3.356862 1.141955 -0.189064 7 6 0 1.310168 -1.365381 0.299014 8 1 0 1.156987 -2.440036 0.233548 9 6 0 0.932567 -0.700510 1.461286 10 1 0 0.425888 -1.239531 2.257269 11 6 0 0.932960 0.702557 1.460361 12 1 0 0.426679 1.242908 2.255695 13 6 0 1.310566 1.365695 0.297075 14 1 0 1.158052 2.440373 0.230351 15 6 0 -1.507979 -1.141928 -0.206923 16 6 0 -0.381574 -0.697038 -1.056685 17 6 0 -0.381695 0.696981 -1.056710 18 6 0 -1.508142 1.141639 -0.206770 19 8 0 -2.068688 -0.000188 0.378049 20 1 0 -0.004933 -1.343128 -1.838141 21 1 0 -0.005613 1.343059 -1.838457 22 8 0 -1.936227 -2.242481 0.015670 23 8 0 -1.936397 2.242150 0.016023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240799 0.8480818 0.6469219 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4320773560 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396437 A.U. after 11 cycles Convg = 0.8332D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.87D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.49D-12 3.38D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.57D-15 1.08D-08. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 110.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000001775 -0.000011627 0.000008006 2 1 -0.000000767 0.000001373 -0.000016556 3 1 0.000004620 0.000011654 -0.000019305 4 6 0.000002127 0.000002333 -0.000004753 5 1 0.000002550 -0.000009517 -0.000009668 6 1 0.000000505 0.000000100 -0.000011449 7 6 -0.000002112 0.000011070 -0.000007121 8 1 -0.000006753 -0.000000437 0.000000859 9 6 -0.000019977 0.000000091 0.000011794 10 1 -0.000011679 -0.000000455 -0.000000593 11 6 -0.000018406 0.000005886 0.000019523 12 1 -0.000011544 -0.000000213 -0.000000659 13 6 -0.000005953 -0.000014224 -0.000009363 14 1 -0.000005716 0.000002402 0.000001248 15 6 0.000007189 0.000021199 -0.000005843 16 6 0.000019654 -0.000047022 0.000035200 17 6 0.000012387 0.000046705 0.000025078 18 6 0.000008353 -0.000020434 -0.000008280 19 8 0.000007506 -0.000002544 -0.000012759 20 1 0.000008603 0.000004505 -0.000005449 21 1 0.000007937 -0.000002371 -0.000004619 22 8 0.000000352 0.000010029 0.000008892 23 8 -0.000000652 -0.000008502 0.000005818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047022 RMS 0.000013261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011668 RMS 0.000002580 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.00862 0.00032 0.00101 0.00162 0.00257 Eigenvalues --- 0.00308 0.00511 0.00520 0.00558 0.00575 Eigenvalues --- 0.00744 0.00780 0.00949 0.00983 0.01106 Eigenvalues --- 0.01144 0.01226 0.01447 0.01580 0.01833 Eigenvalues --- 0.01933 0.02005 0.02085 0.02220 0.02291 Eigenvalues --- 0.02479 0.02867 0.03240 0.03446 0.03606 Eigenvalues --- 0.04459 0.04508 0.05684 0.05856 0.06204 Eigenvalues --- 0.06452 0.07193 0.07226 0.07538 0.10008 Eigenvalues --- 0.10757 0.12710 0.13779 0.16687 0.18658 Eigenvalues --- 0.21257 0.23011 0.23724 0.25035 0.25116 Eigenvalues --- 0.25458 0.25964 0.26236 0.27111 0.28956 Eigenvalues --- 0.30120 0.32770 0.33107 0.36115 0.36180 Eigenvalues --- 0.40996 0.90118 0.91374 Eigenvectors required to have negative eigenvalues: R30 R17 R20 R33 R32 1 0.30997 0.30937 0.21436 0.21361 0.15908 R18 R31 R16 R11 R27 1 0.15878 0.15499 0.15442 0.14007 0.13996 RFO step: Lambda0=4.051531437D-10 Lambda=-2.55581901D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049872 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R2 2.06941 0.00001 0.00000 0.00005 0.00005 2.06947 R3 2.94461 0.00000 0.00000 0.00001 0.00001 2.94463 R4 2.86303 0.00000 0.00000 0.00005 0.00005 2.86308 R5 5.33121 0.00000 0.00000 -0.00050 -0.00050 5.33071 R6 5.23555 0.00000 0.00000 -0.00073 -0.00073 5.23482 R7 5.29379 0.00000 0.00000 -0.00127 -0.00127 5.29253 R8 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R9 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R10 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R11 5.33060 0.00000 0.00000 0.00011 0.00011 5.33071 R12 5.23582 0.00000 0.00000 -0.00098 -0.00098 5.23484 R13 5.29182 0.00000 0.00000 0.00079 0.00079 5.29261 R14 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R15 2.62904 0.00000 0.00000 0.00004 0.00004 2.62908 R16 5.42712 0.00000 0.00000 0.00193 0.00193 5.42905 R17 4.28705 0.00000 0.00000 -0.00048 -0.00048 4.28657 R18 4.74220 0.00000 0.00000 -0.00110 -0.00110 4.74110 R19 5.66324 0.00000 0.00000 0.00256 0.00256 5.66580 R20 5.02465 0.00000 0.00000 -0.00020 -0.00020 5.02445 R21 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R22 2.65141 0.00000 0.00000 0.00001 0.00001 2.65142 R23 5.64837 0.00001 0.00000 0.00212 0.00212 5.65049 R24 5.36734 0.00000 0.00000 -0.00014 -0.00014 5.36720 R25 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R26 2.62908 0.00001 0.00000 0.00000 0.00000 2.62908 R27 5.36629 0.00001 0.00000 0.00086 0.00086 5.36715 R28 5.64744 0.00001 0.00000 0.00300 0.00300 5.65043 R29 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R30 4.28583 0.00000 0.00000 0.00066 0.00066 4.28649 R31 5.42755 0.00000 0.00000 0.00144 0.00144 5.42899 R32 4.74066 0.00000 0.00000 0.00036 0.00036 4.74103 R33 5.02353 0.00000 0.00000 0.00083 0.00083 5.02436 R34 5.66489 0.00000 0.00000 0.00085 0.00085 5.66574 R35 2.79578 -0.00001 0.00000 0.00007 0.00007 2.79585 R36 2.64572 0.00001 0.00000 -0.00002 -0.00002 2.64570 R37 2.27095 0.00001 0.00000 0.00000 0.00000 2.27094 R38 2.63431 -0.00001 0.00000 -0.00008 -0.00008 2.63424 R39 2.04402 0.00001 0.00000 0.00003 0.00003 2.04405 R40 2.79590 -0.00001 0.00000 -0.00005 -0.00005 2.79585 R41 2.04404 0.00000 0.00000 0.00001 0.00002 2.04405 R42 2.64561 0.00000 0.00000 0.00008 0.00008 2.64570 R43 2.27095 0.00001 0.00000 0.00000 0.00000 2.27094 A1 1.84474 0.00000 0.00000 -0.00009 -0.00009 1.84465 A2 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90772 A3 1.86737 0.00000 0.00000 0.00004 0.00004 1.86742 A4 2.76752 0.00000 0.00000 -0.00022 -0.00022 2.76730 A5 2.59244 0.00000 0.00000 -0.00079 -0.00079 2.59164 A6 1.94076 0.00000 0.00000 0.00006 0.00006 1.94082 A7 1.92926 0.00000 0.00000 -0.00005 -0.00005 1.92921 A8 0.98395 0.00000 0.00000 -0.00033 -0.00033 0.98362 A9 1.96823 0.00000 0.00000 0.00002 0.00002 1.96825 A10 1.54120 0.00000 0.00000 0.00048 0.00048 1.54168 A11 1.77501 0.00000 0.00000 0.00078 0.00078 1.77579 A12 1.94075 0.00000 0.00000 0.00007 0.00007 1.94082 A13 1.90774 0.00000 0.00000 -0.00003 -0.00003 1.90772 A14 1.96826 0.00000 0.00000 0.00000 0.00000 1.96825 A15 1.54218 0.00000 0.00000 -0.00050 -0.00050 1.54168 A16 1.77657 0.00000 0.00000 -0.00078 -0.00078 1.77579 A17 1.84468 0.00000 0.00000 -0.00003 -0.00003 1.84465 A18 1.92919 0.00000 0.00000 0.00003 0.00003 1.92922 A19 0.98350 0.00000 0.00000 0.00016 0.00016 0.98366 A20 1.86746 0.00000 0.00000 -0.00005 -0.00005 1.86741 A21 2.76692 0.00000 0.00000 0.00036 0.00036 2.76728 A22 2.59088 0.00000 0.00000 0.00078 0.00078 2.59166 A23 2.03554 0.00000 0.00000 -0.00007 -0.00007 2.03547 A24 2.08744 0.00000 0.00000 0.00001 0.00001 2.08745 A25 2.17994 0.00000 0.00000 -0.00035 -0.00035 2.17959 A26 2.07639 0.00000 0.00000 -0.00003 -0.00003 2.07636 A27 1.45421 0.00000 0.00000 -0.00011 -0.00011 1.45410 A28 2.17124 0.00000 0.00000 0.00022 0.00022 2.17146 A29 0.84335 0.00000 0.00000 -0.00019 -0.00020 0.84315 A30 2.09607 0.00000 0.00000 -0.00004 -0.00004 2.09603 A31 2.06835 0.00000 0.00000 0.00001 0.00001 2.06836 A32 2.09052 0.00000 0.00000 0.00001 0.00001 2.09054 A33 1.52563 0.00000 0.00000 0.00024 0.00024 1.52588 A34 2.02000 0.00000 0.00000 0.00003 0.00003 2.02003 A35 1.71888 0.00000 0.00000 -0.00031 -0.00031 1.71857 A36 1.56912 0.00000 0.00000 0.00007 0.00007 1.56919 A37 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A38 2.06835 0.00000 0.00000 0.00001 0.00001 2.06836 A39 1.56929 0.00000 0.00000 -0.00008 -0.00008 1.56921 A40 1.71840 0.00000 0.00000 0.00019 0.00019 1.71859 A41 2.09603 0.00000 0.00000 0.00001 0.00001 2.09604 A42 2.01976 0.00000 0.00000 0.00027 0.00027 2.02002 A43 1.52545 0.00000 0.00000 0.00041 0.00041 1.52586 A44 2.08753 0.00000 0.00000 -0.00009 -0.00009 2.08744 A45 2.03544 0.00000 0.00000 0.00002 0.00002 2.03547 A46 2.17997 0.00000 0.00000 -0.00035 -0.00035 2.17962 A47 2.07632 0.00000 0.00000 0.00003 0.00003 2.07636 A48 2.17133 0.00000 0.00000 0.00015 0.00015 2.17148 A49 1.45364 0.00000 0.00000 0.00045 0.00045 1.45408 A50 0.84339 0.00000 0.00000 -0.00023 -0.00023 0.84316 A51 1.96366 0.00000 0.00000 0.00070 0.00070 1.96436 A52 1.81914 0.00000 0.00000 0.00005 0.00005 1.81919 A53 0.73154 0.00000 0.00000 -0.00032 -0.00032 0.73122 A54 2.27571 0.00000 0.00000 0.00076 0.00076 2.27647 A55 1.46357 0.00000 0.00000 0.00025 0.00025 1.46382 A56 1.54417 0.00000 0.00000 0.00108 0.00108 1.54525 A57 1.89952 0.00000 0.00000 -0.00020 -0.00020 1.89932 A58 1.87515 -0.00001 0.00000 0.00000 0.00000 1.87515 A59 2.28247 0.00000 0.00000 -0.00005 -0.00005 2.28241 A60 2.12554 0.00000 0.00000 0.00005 0.00005 2.12560 A61 0.83459 0.00000 0.00000 0.00005 0.00005 0.83464 A62 0.91967 0.00000 0.00000 0.00008 0.00008 0.91975 A63 2.27031 0.00000 0.00000 0.00111 0.00111 2.27142 A64 1.60021 0.00000 0.00000 -0.00030 -0.00030 1.59991 A65 0.85556 0.00000 0.00000 0.00021 0.00021 0.85577 A66 0.95473 0.00000 0.00000 0.00021 0.00021 0.95495 A67 1.29074 0.00000 0.00000 0.00019 0.00019 1.29093 A68 2.48950 0.00000 0.00000 0.00130 0.00130 2.49080 A69 1.74298 0.00000 0.00000 -0.00061 -0.00061 1.74236 A70 0.95457 0.00000 0.00000 -0.00009 -0.00009 0.95449 A71 1.86992 0.00000 0.00000 0.00005 0.00005 1.86997 A72 0.79721 0.00000 0.00000 0.00003 0.00003 0.79723 A73 2.28575 0.00000 0.00000 0.00008 0.00008 2.28583 A74 1.32588 0.00000 0.00000 -0.00052 -0.00052 1.32536 A75 1.57208 0.00000 0.00000 0.00031 0.00031 1.57239 A76 2.06991 0.00000 0.00000 -0.00038 -0.00038 2.06953 A77 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A78 2.09492 0.00000 0.00000 -0.00019 -0.00019 2.09473 A79 2.21097 0.00000 0.00000 -0.00011 -0.00011 2.21087 A80 0.91987 0.00000 0.00000 -0.00012 -0.00012 0.91975 A81 0.83472 0.00000 0.00000 -0.00007 -0.00007 0.83465 A82 1.59959 0.00000 0.00000 0.00032 0.00032 1.59992 A83 2.27096 0.00000 0.00000 0.00046 0.00046 2.27142 A84 1.29113 0.00000 0.00000 -0.00020 -0.00020 1.29093 A85 0.85590 0.00000 0.00000 -0.00013 -0.00013 0.85576 A86 0.95516 0.00000 0.00000 -0.00022 -0.00022 0.95495 A87 1.74167 0.00000 0.00000 0.00070 0.00070 1.74237 A88 2.49101 0.00000 0.00000 -0.00021 -0.00021 2.49080 A89 0.95515 0.00000 0.00000 -0.00065 -0.00065 0.95450 A90 0.79738 0.00000 0.00000 -0.00013 -0.00013 0.79724 A91 1.57270 0.00000 0.00000 -0.00030 -0.00030 1.57241 A92 2.06972 0.00000 0.00000 -0.00018 -0.00018 2.06953 A93 1.87002 0.00000 0.00000 -0.00003 -0.00003 1.86999 A94 2.28599 0.00000 0.00000 -0.00013 -0.00013 2.28586 A95 1.32514 0.00000 0.00000 0.00022 0.00022 1.32536 A96 1.87611 0.00000 0.00000 0.00006 0.00006 1.87618 A97 2.21091 0.00000 0.00000 -0.00005 -0.00005 2.21086 A98 2.09484 0.00000 0.00000 -0.00011 -0.00011 2.09473 A99 0.73148 0.00000 0.00000 -0.00025 -0.00025 0.73123 A100 1.54499 0.00000 0.00000 0.00027 0.00027 1.54526 A101 1.89887 0.00000 0.00000 0.00044 0.00044 1.89931 A102 1.96415 0.00000 0.00000 0.00022 0.00022 1.96437 A103 1.81911 0.00000 0.00000 0.00007 0.00007 1.81919 A104 2.27647 0.00000 0.00000 0.00002 0.00002 2.27648 A105 1.46376 0.00000 0.00000 0.00005 0.00005 1.46381 A106 1.87517 0.00000 0.00000 -0.00002 -0.00002 1.87515 A107 2.28240 0.00000 0.00000 0.00001 0.00001 2.28241 A108 2.12559 0.00000 0.00000 0.00001 0.00001 2.12560 A109 1.90734 0.00000 0.00000 0.00003 0.00003 1.90737 D1 2.03090 0.00000 0.00000 -0.00095 -0.00095 2.02995 D2 0.00090 0.00000 0.00000 -0.00094 -0.00094 -0.00004 D3 -2.07397 0.00000 0.00000 -0.00086 -0.00086 -2.07483 D4 -2.92326 0.00000 0.00000 -0.00080 -0.00080 -2.92406 D5 3.04759 0.00000 0.00000 -0.00103 -0.00103 3.04656 D6 0.00083 0.00000 0.00000 -0.00087 -0.00087 -0.00004 D7 -2.02917 0.00000 0.00000 -0.00087 -0.00087 -2.03004 D8 2.17915 0.00000 0.00000 -0.00079 -0.00079 2.17836 D9 1.32986 0.00000 0.00000 -0.00073 -0.00073 1.32914 D10 1.01752 0.00000 0.00000 -0.00095 -0.00095 1.01657 D11 -2.17756 0.00000 0.00000 -0.00088 -0.00088 -2.17844 D12 2.07562 0.00000 0.00000 -0.00087 -0.00087 2.07475 D13 0.00076 0.00000 0.00000 -0.00079 -0.00079 -0.00004 D14 -0.84853 0.00000 0.00000 -0.00073 -0.00073 -0.84926 D15 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-2.98913 0.00000 0.00000 -0.00035 -0.00035 -2.98948 D145 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D146 0.36814 0.00000 0.00000 -0.00070 -0.00070 0.36745 D147 -0.91908 0.00000 0.00000 -0.00041 -0.00041 -0.91949 D148 -0.50433 0.00000 0.00000 -0.00074 -0.00074 -0.50507 D149 -0.52582 0.00000 0.00000 -0.00114 -0.00114 -0.52696 D150 -2.32479 0.00000 0.00000 -0.00121 -0.00121 -2.32600 D151 1.29272 0.00000 0.00000 -0.00096 -0.00096 1.29176 D152 -0.36672 0.00000 0.00000 -0.00072 -0.00072 -0.36745 D153 0.00088 0.00000 0.00000 -0.00088 -0.00088 0.00000 D154 -1.28635 0.00000 0.00000 -0.00059 -0.00059 -1.28693 D155 -0.87160 0.00000 0.00000 -0.00092 -0.00092 -0.87252 D156 -0.89309 0.00000 0.00000 -0.00132 -0.00132 -0.89440 D157 -2.69205 0.00000 0.00000 -0.00140 -0.00140 -2.69345 D158 0.92546 0.00000 0.00000 -0.00114 -0.00114 0.92431 D159 0.50574 0.00000 0.00000 -0.00066 -0.00066 0.50508 D160 0.87334 0.00000 0.00000 -0.00082 -0.00082 0.87252 D161 -0.41389 0.00000 0.00000 -0.00052 -0.00052 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2.21125 D180 2.32545 0.00000 0.00000 0.00054 0.00054 2.32600 D181 2.69306 0.00000 0.00000 0.00039 0.00039 2.69344 D182 1.40583 0.00000 0.00000 0.00068 0.00068 1.40651 D183 1.82058 0.00000 0.00000 0.00035 0.00035 1.82093 D184 1.79909 0.00000 0.00000 -0.00005 -0.00005 1.79904 D185 0.00012 0.00000 0.00000 -0.00013 -0.00013 0.00000 D186 -2.66555 0.00000 0.00000 0.00012 0.00012 -2.66543 D187 -1.29159 0.00000 0.00000 -0.00016 -0.00016 -1.29174 D188 -0.92398 0.00000 0.00000 -0.00032 -0.00032 -0.92430 D189 -2.21121 0.00000 0.00000 -0.00002 -0.00002 -2.21123 D190 -1.79646 0.00000 0.00000 -0.00036 -0.00036 -1.79681 D191 -1.81795 0.00000 0.00000 -0.00075 -0.00075 -1.81870 D192 2.66627 0.00000 0.00000 -0.00083 -0.00083 2.66544 D193 0.00060 0.00000 0.00000 -0.00058 -0.00058 0.00002 D194 -1.78395 -0.00001 0.00000 -0.00093 -0.00093 -1.78487 D195 1.34888 0.00000 0.00000 -0.00077 -0.00077 1.34810 D196 -2.26128 -0.00001 0.00000 -0.00159 -0.00159 -2.26287 D197 0.87154 -0.00001 0.00000 -0.00143 -0.00143 0.87011 D198 0.09682 0.00000 0.00000 -0.00013 -0.00013 0.09670 D199 -3.05354 0.00000 0.00000 0.00003 0.00003 -3.05351 D200 2.80011 0.00000 0.00000 -0.00035 -0.00035 2.79976 D201 -0.35026 0.00000 0.00000 -0.00019 -0.00019 -0.35045 D202 -1.35142 0.00000 0.00000 0.00092 0.00092 -1.35050 D203 -1.11635 0.00000 0.00000 0.00056 0.00056 -1.11579 D204 -1.35174 0.00000 0.00000 0.00032 0.00032 -1.35142 D205 -0.16014 0.00000 0.00000 0.00035 0.00035 -0.15979 D206 2.98927 0.00000 0.00000 0.00021 0.00021 2.98948 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003802 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.275884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392944 0.786713 -0.513586 2 1 0 -3.339259 1.150321 -0.091781 3 1 0 -2.349404 1.187051 -1.531973 4 6 0 -2.396969 -0.771496 -0.520331 5 1 0 -2.355518 -1.163219 -1.542150 6 1 0 -3.345141 -1.133848 -0.101627 7 6 0 -1.278698 1.366617 0.333540 8 1 0 -1.125223 2.441204 0.267653 9 6 0 -0.868388 0.696541 1.481676 10 1 0 -0.337134 1.231482 2.264274 11 6 0 -0.871996 -0.706512 1.475582 12 1 0 -0.343514 -1.250954 2.253492 13 6 0 -1.285722 -1.364467 0.321677 14 1 0 -1.137794 -2.439220 0.246463 15 6 0 1.523491 1.138193 -0.257466 16 6 0 0.370322 0.699881 -1.074166 17 6 0 0.366720 -0.694080 -1.080199 18 6 0 1.517596 -1.145397 -0.267351 19 8 0 2.099109 -0.007553 0.304726 20 1 0 -0.027900 1.350263 -1.841252 21 1 0 -0.034830 -1.335726 -1.852888 22 8 0 1.961124 2.236713 -0.043248 23 8 0 1.949542 -2.247978 -0.062662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098018 0.000000 3 H 1.095116 1.747946 0.000000 4 C 1.558229 2.182876 2.204901 0.000000 5 H 2.204898 2.902375 2.350299 1.095116 0.000000 6 H 2.182875 2.284198 2.902405 1.098017 1.747948 7 C 1.515077 2.115087 2.158424 2.559523 3.328337 8 H 2.225937 2.587958 2.512006 3.543967 4.216738 9 C 2.512662 2.964268 3.393536 2.915429 3.848868 10 H 3.484349 3.817111 4.296824 4.001109 4.929233 11 C 2.915440 3.462924 3.848857 2.512655 3.393542 12 H 4.001121 4.498990 4.929219 3.484344 4.296831 13 C 2.559527 3.272938 3.328315 1.515079 2.158429 14 H 3.543969 4.224412 4.216713 2.225937 2.512005 15 C 3.940507 4.865587 4.077507 4.368755 4.689736 16 C 2.820892 3.863803 2.800684 3.182701 3.334720 17 C 3.182694 4.255945 3.334679 2.820891 2.800727 18 C 4.368754 5.374960 4.689698 3.940511 4.077554 19 O 4.634548 5.574382 4.958811 4.634549 4.958853 20 H 2.770149 3.750431 2.347695 3.443717 3.438730 21 H 3.443716 4.494573 3.438698 2.770157 2.347746 22 O 4.613202 5.410792 4.679610 5.316946 5.695582 23 O 5.316941 6.286549 5.695545 4.613200 4.679651 6 7 8 9 10 6 H 0.000000 7 C 3.272902 0.000000 8 H 4.224382 1.087489 0.000000 9 C 3.462872 1.391248 2.140949 0.000000 10 H 4.498932 2.152333 2.463942 1.086671 0.000000 11 C 2.964229 2.401568 3.381025 1.403071 2.159614 12 H 3.817075 3.378233 4.264581 2.159613 2.482467 13 C 2.115084 2.731119 3.809437 2.401566 3.378233 14 H 2.587962 3.809440 4.880486 3.381024 4.264583 15 C 5.374945 2.872930 2.998211 2.990109 3.135251 16 C 4.255944 2.268356 2.658823 2.840201 3.453733 17 C 3.863795 2.992078 3.724595 3.165836 3.922843 18 C 4.865575 3.806645 4.487141 3.484932 3.936839 19 O 5.574363 3.646746 4.048963 3.269097 3.363081 20 H 4.494574 2.508882 2.615675 3.489359 4.118869 21 H 3.750444 3.691928 4.466638 3.993025 4.861375 22 O 6.286537 3.375720 3.108700 3.564220 3.408392 23 O 5.410774 4.862490 5.617092 4.358429 4.769713 11 12 13 14 15 11 C 0.000000 12 H 1.086671 0.000000 13 C 1.391248 2.152336 0.000000 14 H 2.140948 2.463944 1.087489 0.000000 15 C 3.484931 3.936831 3.806625 4.487122 0.000000 16 C 3.165834 3.922834 2.992055 3.724571 1.479498 17 C 2.840173 3.453698 2.268312 2.658779 2.317808 18 C 2.990081 3.135207 2.872898 2.998179 2.283619 19 O 3.269084 3.363056 3.646722 4.048943 1.400047 20 H 3.993020 4.861365 3.691902 4.466609 2.227143 21 H 3.489337 4.118838 2.508843 2.615627 3.330767 22 O 4.358439 4.769716 4.862477 5.617079 1.201732 23 O 3.564181 3.408333 3.375684 3.108661 3.418424 16 17 18 19 20 16 C 0.000000 17 C 1.393979 0.000000 18 C 2.317809 1.479501 0.000000 19 O 2.321747 2.321746 1.400042 0.000000 20 H 1.081665 2.216814 3.330772 3.312560 0.000000 21 H 2.216811 1.081666 2.227146 3.312557 2.686023 22 O 2.440348 3.493844 3.418422 2.275271 2.823974 23 O 3.493844 2.440349 1.201732 2.275269 4.474483 21 22 23 21 H 0.000000 22 O 4.474478 0.000000 23 O 2.823976 4.484748 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 2.397430 -0.779116 -0.580001 2 1 0 3.357005 -1.142103 -0.188722 3 1 0 2.323966 -1.175152 -1.598351 4 6 0 2.397432 0.779112 -0.579999 5 1 0 2.324012 1.175147 -1.598353 6 1 0 3.356991 1.142095 -0.188678 7 6 0 1.310846 -1.365558 0.297995 8 1 0 1.158073 -2.440243 0.232062 9 6 0 0.933949 -0.701521 1.460997 10 1 0 0.428016 -1.241216 2.256997 11 6 0 0.933933 0.701549 1.460979 12 1 0 0.427986 1.241251 2.256964 13 6 0 1.310817 1.365561 0.297958 14 1 0 1.158041 2.440243 0.232004 15 6 0 -1.508548 -1.141814 -0.206666 16 6 0 -0.381789 -0.696993 -1.056055 17 6 0 -0.381786 0.696985 -1.056052 18 6 0 -1.508551 1.141805 -0.206664 19 8 0 -2.069634 -0.000002 0.377782 20 1 0 -0.005452 -1.343018 -1.837735 21 1 0 -0.005458 1.343005 -1.837740 22 8 0 -1.936783 -2.242377 0.015895 23 8 0 -1.936780 2.242371 0.015899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240541 0.8477437 0.6467141 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3694037230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. SCF Done: E(RB3LYP) = -612.683396768 A.U. after 8 cycles Convg = 0.3595D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.59D-15 1.09D-08. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000001742 -0.000000292 -0.000006975 2 1 0.000000215 -0.000000119 -0.000010274 3 1 0.000005131 0.000000061 -0.000006400 4 6 0.000001927 0.000000169 -0.000007498 5 1 0.000005542 -0.000000218 -0.000006215 6 1 0.000000061 0.000000107 -0.000010477 7 6 -0.000000857 -0.000000029 -0.000002774 8 1 -0.000001388 -0.000000070 -0.000001905 9 6 -0.000006071 0.000000719 -0.000001341 10 1 -0.000008836 -0.000000108 0.000000890 11 6 -0.000006049 0.000000473 -0.000000193 12 1 -0.000008901 -0.000000149 0.000000909 13 6 -0.000002084 -0.000000567 -0.000003142 14 1 -0.000001271 0.000000116 -0.000002029 15 6 0.000000901 0.000000030 0.000007820 16 6 0.000003994 -0.000000495 0.000004528 17 6 0.000003024 0.000000446 0.000003550 18 6 0.000000516 -0.000000368 0.000007883 19 8 -0.000001115 0.000000406 0.000010100 20 1 0.000006683 -0.000000053 0.000001995 21 1 0.000007052 0.000000038 0.000002079 22 8 -0.000000135 -0.000000011 0.000009864 23 8 -0.000000082 -0.000000085 0.000009605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010477 RMS 0.000004360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000452 RMS 0.000000069 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.00862 0.00032 0.00101 0.00162 0.00257 Eigenvalues --- 0.00308 0.00511 0.00520 0.00557 0.00575 Eigenvalues --- 0.00744 0.00780 0.00949 0.00983 0.01106 Eigenvalues --- 0.01144 0.01226 0.01447 0.01580 0.01832 Eigenvalues --- 0.01933 0.02005 0.02085 0.02220 0.02291 Eigenvalues --- 0.02479 0.02867 0.03240 0.03446 0.03607 Eigenvalues --- 0.04460 0.04509 0.05683 0.05857 0.06205 Eigenvalues --- 0.06454 0.07192 0.07226 0.07538 0.10004 Eigenvalues --- 0.10755 0.12710 0.13779 0.16686 0.18656 Eigenvalues --- 0.21254 0.23005 0.23724 0.25035 0.25116 Eigenvalues --- 0.25457 0.25965 0.26233 0.27113 0.28954 Eigenvalues --- 0.30118 0.32770 0.33107 0.36115 0.36180 Eigenvalues --- 0.40997 0.90119 0.91375 Eigenvectors required to have negative eigenvalues: R30 R17 R20 R33 R32 1 0.30987 0.30943 0.21437 0.21358 0.15899 R18 R31 R16 R11 R27 1 0.15866 0.15504 0.15469 0.14004 0.13993 RFO step: Lambda0=2.752311400D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R2 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R3 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R4 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R5 5.33071 0.00000 0.00000 0.00000 0.00000 5.33072 R6 5.23482 0.00000 0.00000 0.00001 0.00001 5.23483 R7 5.29253 0.00000 0.00000 0.00005 0.00005 5.29258 R8 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R9 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R10 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R11 5.33071 0.00000 0.00000 0.00001 0.00001 5.33072 R12 5.23484 0.00000 0.00000 -0.00001 -0.00001 5.23483 R13 5.29261 0.00000 0.00000 -0.00003 -0.00003 5.29258 R14 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R15 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R16 5.42905 0.00000 0.00000 -0.00001 -0.00001 5.42904 R17 4.28657 0.00000 0.00000 -0.00003 -0.00003 4.28654 R18 4.74110 0.00000 0.00000 -0.00003 -0.00003 4.74107 R19 5.66580 0.00000 0.00000 -0.00001 -0.00001 5.66579 R20 5.02445 0.00000 0.00000 -0.00003 -0.00003 5.02441 R21 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R22 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R23 5.65049 0.00000 0.00000 -0.00001 -0.00001 5.65048 R24 5.36720 0.00000 0.00000 -0.00002 -0.00002 5.36718 R25 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R26 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R27 5.36715 0.00000 0.00000 0.00003 0.00003 5.36718 R28 5.65043 0.00000 0.00000 0.00004 0.00004 5.65048 R29 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R30 4.28649 0.00000 0.00000 0.00005 0.00005 4.28654 R31 5.42899 0.00000 0.00000 0.00005 0.00005 5.42904 R32 4.74103 0.00000 0.00000 0.00004 0.00004 4.74107 R33 5.02436 0.00000 0.00000 0.00005 0.00005 5.02441 R34 5.66574 0.00000 0.00000 0.00005 0.00005 5.66578 R35 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R36 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R37 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R38 2.63424 0.00000 0.00000 0.00000 0.00000 2.63424 R39 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R40 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R41 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R42 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R43 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A2 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A3 1.86742 0.00000 0.00000 -0.00001 -0.00001 1.86741 A4 2.76730 0.00000 0.00000 -0.00001 -0.00001 2.76729 A5 2.59164 0.00000 0.00000 0.00001 0.00001 2.59165 A6 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A7 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A8 0.98362 0.00000 0.00000 0.00002 0.00002 0.98365 A9 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A10 1.54168 0.00000 0.00000 0.00000 0.00000 1.54168 A11 1.77579 0.00000 0.00000 0.00000 0.00000 1.77579 A12 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A14 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A15 1.54168 0.00000 0.00000 0.00000 0.00000 1.54168 A16 1.77579 0.00000 0.00000 0.00000 0.00000 1.77579 A17 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A18 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A19 0.98366 0.00000 0.00000 -0.00002 -0.00002 0.98365 A20 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A21 2.76728 0.00000 0.00000 0.00001 0.00001 2.76729 A22 2.59166 0.00000 0.00000 0.00000 0.00000 2.59166 A23 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A24 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A25 2.17959 0.00000 0.00000 0.00001 0.00001 2.17960 A26 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A27 1.45410 0.00000 0.00000 -0.00001 -0.00001 1.45409 A28 2.17146 0.00000 0.00000 0.00001 0.00001 2.17147 A29 0.84315 0.00000 0.00000 0.00000 0.00000 0.84316 A30 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A31 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A33 1.52588 0.00000 0.00000 -0.00001 -0.00001 1.52587 A34 2.02003 0.00000 0.00000 -0.00001 -0.00001 2.02003 A35 1.71857 0.00000 0.00000 0.00001 0.00001 1.71858 A36 1.56919 0.00000 0.00000 0.00001 0.00001 1.56920 A37 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A38 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A39 1.56921 0.00000 0.00000 -0.00001 -0.00001 1.56920 A40 1.71859 0.00000 0.00000 -0.00001 -0.00001 1.71858 A41 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A42 2.02002 0.00000 0.00000 0.00000 0.00000 2.02003 A43 1.52586 0.00000 0.00000 0.00001 0.00001 1.52587 A44 2.08744 0.00000 0.00000 0.00001 0.00001 2.08744 A45 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A46 2.17962 0.00000 0.00000 -0.00002 -0.00002 2.17960 A47 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A48 2.17148 0.00000 0.00000 -0.00001 -0.00001 2.17147 A49 1.45408 0.00000 0.00000 0.00001 0.00001 1.45409 A50 0.84316 0.00000 0.00000 -0.00001 -0.00001 0.84316 A51 1.96436 0.00000 0.00000 0.00001 0.00001 1.96437 A52 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A53 0.73122 0.00000 0.00000 0.00000 0.00000 0.73122 A54 2.27647 0.00000 0.00000 0.00001 0.00001 2.27648 A55 1.46382 0.00000 0.00000 0.00000 0.00000 1.46382 A56 1.54525 0.00000 0.00000 0.00001 0.00001 1.54526 A57 1.89932 0.00000 0.00000 -0.00001 -0.00001 1.89931 A58 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A59 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A60 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A61 0.83464 0.00000 0.00000 0.00000 0.00000 0.83464 A62 0.91975 0.00000 0.00000 0.00000 0.00000 0.91975 A63 2.27142 0.00000 0.00000 0.00001 0.00001 2.27142 A64 1.59991 0.00000 0.00000 0.00000 0.00000 1.59991 A65 0.85577 0.00000 0.00000 0.00000 0.00000 0.85576 A66 0.95495 0.00000 0.00000 0.00000 0.00000 0.95494 A67 1.29093 0.00000 0.00000 0.00000 0.00000 1.29093 A68 2.49080 0.00000 0.00000 0.00000 0.00000 2.49080 A69 1.74236 0.00000 0.00000 0.00000 0.00000 1.74237 A70 0.95449 0.00000 0.00000 0.00000 0.00000 0.95449 A71 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A72 0.79723 0.00000 0.00000 0.00000 0.00000 0.79724 A73 2.28583 0.00000 0.00000 0.00001 0.00001 2.28584 A74 1.32536 0.00000 0.00000 0.00000 0.00000 1.32536 A75 1.57239 0.00000 0.00000 0.00001 0.00001 1.57240 A76 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A77 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A78 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A79 2.21087 0.00000 0.00000 0.00000 0.00000 2.21086 A80 0.91975 0.00000 0.00000 0.00000 0.00000 0.91975 A81 0.83465 0.00000 0.00000 0.00000 0.00000 0.83465 A82 1.59992 0.00000 0.00000 0.00000 0.00000 1.59991 A83 2.27142 0.00000 0.00000 0.00000 0.00000 2.27142 A84 1.29093 0.00000 0.00000 0.00000 0.00000 1.29093 A85 0.85576 0.00000 0.00000 0.00000 0.00000 0.85576 A86 0.95495 0.00000 0.00000 0.00000 0.00000 0.95494 A87 1.74237 0.00000 0.00000 0.00000 0.00000 1.74237 A88 2.49080 0.00000 0.00000 0.00000 0.00000 2.49080 A89 0.95450 0.00000 0.00000 -0.00001 -0.00001 0.95449 A90 0.79724 0.00000 0.00000 -0.00001 -0.00001 0.79724 A91 1.57241 0.00000 0.00000 -0.00001 -0.00001 1.57240 A92 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A93 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A94 2.28586 0.00000 0.00000 -0.00001 -0.00001 2.28584 A95 1.32536 0.00000 0.00000 0.00000 0.00000 1.32536 A96 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A97 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A98 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A99 0.73123 0.00000 0.00000 -0.00001 -0.00001 0.73122 A100 1.54526 0.00000 0.00000 0.00000 0.00000 1.54526 A101 1.89931 0.00000 0.00000 0.00001 0.00001 1.89931 A102 1.96437 0.00000 0.00000 0.00000 0.00000 1.96437 A103 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A104 2.27648 0.00000 0.00000 0.00000 0.00000 2.27648 A105 1.46381 0.00000 0.00000 0.00000 0.00000 1.46381 A106 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A107 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A108 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A109 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 D1 2.02995 0.00000 0.00000 0.00004 0.00004 2.02999 D2 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D3 -2.07483 0.00000 0.00000 0.00004 0.00004 -2.07479 D4 -2.92406 0.00000 0.00000 0.00002 0.00002 -2.92403 D5 3.04656 0.00000 0.00000 0.00002 0.00002 3.04658 D6 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D7 -2.03004 0.00000 0.00000 0.00004 0.00004 -2.02999 D8 2.17836 0.00000 0.00000 0.00004 0.00004 2.17841 D9 1.32914 0.00000 0.00000 0.00002 0.00002 1.32916 D10 1.01657 0.00000 0.00000 0.00002 0.00002 1.01659 D11 -2.17844 0.00000 0.00000 0.00003 0.00003 -2.17841 D12 2.07475 0.00000 0.00000 0.00004 0.00004 2.07478 D13 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D14 -0.84926 0.00000 0.00000 0.00002 0.00002 -0.84925 D15 -1.16183 0.00000 0.00000 0.00002 0.00002 -1.16182 D16 -1.32918 0.00000 0.00000 0.00002 0.00002 -1.32916 D17 2.92401 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1.82093 0.00000 0.00000 0.00000 0.00000 1.82093 D184 1.79904 0.00000 0.00000 0.00000 0.00000 1.79904 D185 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D186 -2.66543 0.00000 0.00000 0.00000 0.00000 -2.66543 D187 -1.29174 0.00000 0.00000 -0.00001 -0.00001 -1.29175 D188 -0.92430 0.00000 0.00000 -0.00001 -0.00001 -0.92431 D189 -2.21123 0.00000 0.00000 0.00000 0.00000 -2.21124 D190 -1.79681 0.00000 0.00000 -0.00001 -0.00001 -1.79682 D191 -1.81870 0.00000 0.00000 -0.00001 -0.00001 -1.81871 D192 2.66544 0.00000 0.00000 -0.00001 -0.00001 2.66543 D193 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D194 -1.78487 0.00000 0.00000 -0.00001 -0.00001 -1.78488 D195 1.34810 0.00000 0.00000 0.00000 0.00000 1.34810 D196 -2.26287 0.00000 0.00000 -0.00001 -0.00001 -2.26288 D197 0.87011 0.00000 0.00000 -0.00001 -0.00001 0.87010 D198 0.09670 0.00000 0.00000 -0.00001 -0.00001 0.09669 D199 -3.05351 0.00000 0.00000 0.00000 0.00000 -3.05352 D200 2.79976 0.00000 0.00000 0.00000 0.00000 2.79976 D201 -0.35045 0.00000 0.00000 0.00001 0.00001 -0.35044 D202 -1.35050 0.00000 0.00000 0.00001 0.00001 -1.35049 D203 -1.11579 0.00000 0.00000 0.00000 0.00000 -1.11578 D204 -1.35142 0.00000 0.00000 0.00000 0.00000 -1.35141 D205 -0.15979 0.00000 0.00000 0.00001 0.00001 -0.15978 D206 2.98948 0.00000 0.00000 0.00000 0.00000 2.98948 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.181278D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5151 -DE/DX = 0.0 ! ! R5 R(1,16) 2.8209 -DE/DX = 0.0 ! ! R6 R(1,20) 2.7701 -DE/DX = 0.0 ! ! R7 R(3,16) 2.8007 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0951 -DE/DX = 0.0 ! ! R9 R(4,6) 1.098 -DE/DX = 0.0 ! ! R10 R(4,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,17) 2.8209 -DE/DX = 0.0 ! ! R12 R(4,21) 2.7702 -DE/DX = 0.0 ! ! R13 R(5,17) 2.8007 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3912 -DE/DX = 0.0 ! ! R16 R(7,15) 2.8729 -DE/DX = 0.0 ! ! R17 R(7,16) 2.2684 -DE/DX = 0.0 ! ! R18 R(7,20) 2.5089 -DE/DX = 0.0 ! ! R19 R(8,15) 2.9982 -DE/DX = 0.0 ! ! R20 R(8,16) 2.6588 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4031 -DE/DX = 0.0 ! ! R23 R(9,15) 2.9901 -DE/DX = 0.0 ! ! R24 R(9,16) 2.8402 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R26 R(11,13) 1.3912 -DE/DX = 0.0 ! ! R27 R(11,17) 2.8402 -DE/DX = 0.0 ! ! R28 R(11,18) 2.9901 -DE/DX = 0.0 ! ! R29 R(13,14) 1.0875 -DE/DX = 0.0 ! ! R30 R(13,17) 2.2683 -DE/DX = 0.0 ! ! R31 R(13,18) 2.8729 -DE/DX = 0.0 ! ! R32 R(13,21) 2.5088 -DE/DX = 0.0 ! ! R33 R(14,17) 2.6588 -DE/DX = 0.0 ! ! R34 R(14,18) 2.9982 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R36 R(15,19) 1.4 -DE/DX = 0.0 ! ! R37 R(15,22) 1.2017 -DE/DX = 0.0 ! ! R38 R(16,17) 1.394 -DE/DX = 0.0 ! ! R39 R(16,20) 1.0817 -DE/DX = 0.0 ! ! R40 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R41 R(17,21) 1.0817 -DE/DX = 0.0 ! ! R42 R(18,19) 1.4 -DE/DX = 0.0 ! ! R43 R(18,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.6907 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3041 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.9951 -DE/DX = 0.0 ! ! A4 A(2,1,16) 158.5548 -DE/DX = 0.0 ! ! A5 A(2,1,20) 148.4903 -DE/DX = 0.0 ! ! A6 A(3,1,4) 111.2009 -DE/DX = 0.0 ! ! A7 A(3,1,7) 110.5358 -DE/DX = 0.0 ! ! A8 A(3,1,20) 56.3574 -DE/DX = 0.0 ! ! A9 A(4,1,7) 112.7724 -DE/DX = 0.0 ! ! A10 A(4,1,16) 88.3318 -DE/DX = 0.0 ! ! A11 A(4,1,20) 101.7455 -DE/DX = 0.0 ! ! A12 A(1,4,5) 111.2007 -DE/DX = 0.0 ! ! A13 A(1,4,6) 109.3041 -DE/DX = 0.0 ! ! A14 A(1,4,13) 112.7726 -DE/DX = 0.0 ! ! A15 A(1,4,17) 88.3316 -DE/DX = 0.0 ! ! A16 A(1,4,21) 101.7451 -DE/DX = 0.0 ! ! A17 A(5,4,6) 105.6909 -DE/DX = 0.0 ! ! A18 A(5,4,13) 110.5361 -DE/DX = 0.0 ! ! A19 A(5,4,21) 56.3598 -DE/DX = 0.0 ! ! A20 A(6,4,13) 106.9947 -DE/DX = 0.0 ! ! A21 A(6,4,17) 158.5536 -DE/DX = 0.0 ! ! A22 A(6,4,21) 148.4911 -DE/DX = 0.0 ! ! A23 A(1,7,8) 116.6238 -DE/DX = 0.0 ! ! A24 A(1,7,9) 119.6021 -DE/DX = 0.0 ! ! A25 A(1,7,15) 124.8811 -DE/DX = 0.0 ! ! A26 A(8,7,9) 118.9666 -DE/DX = 0.0 ! ! A27 A(8,7,20) 83.3135 -DE/DX = 0.0 ! ! A28 A(9,7,20) 124.4155 -DE/DX = 0.0 ! ! A29 A(15,7,20) 48.3091 -DE/DX = 0.0 ! ! A30 A(7,9,10) 120.0938 -DE/DX = 0.0 ! ! A31 A(7,9,11) 118.5084 -DE/DX = 0.0 ! ! A32 A(10,9,11) 119.7789 -DE/DX = 0.0 ! ! A33 A(10,9,15) 87.4263 -DE/DX = 0.0 ! ! A34 A(10,9,16) 115.7394 -DE/DX = 0.0 ! ! A35 A(11,9,15) 98.4666 -DE/DX = 0.0 ! ! A36 A(11,9,16) 89.9077 -DE/DX = 0.0 ! ! A37 A(9,11,12) 119.7788 -DE/DX = 0.0 ! ! A38 A(9,11,13) 118.5083 -DE/DX = 0.0 ! ! A39 A(9,11,17) 89.9089 -DE/DX = 0.0 ! ! A40 A(9,11,18) 98.4679 -DE/DX = 0.0 ! ! A41 A(12,11,13) 120.0941 -DE/DX = 0.0 ! ! A42 A(12,11,17) 115.7388 -DE/DX = 0.0 ! ! A43 A(12,11,18) 87.4254 -DE/DX = 0.0 ! ! A44 A(4,13,11) 119.6014 -DE/DX = 0.0 ! ! A45 A(4,13,14) 116.6237 -DE/DX = 0.0 ! ! A46 A(4,13,18) 124.8832 -DE/DX = 0.0 ! ! A47 A(11,13,14) 118.9665 -DE/DX = 0.0 ! ! A48 A(11,13,21) 124.4165 -DE/DX = 0.0 ! ! A49 A(14,13,21) 83.3128 -DE/DX = 0.0 ! ! A50 A(18,13,21) 48.3098 -DE/DX = 0.0 ! ! A51 A(7,15,19) 112.5494 -DE/DX = 0.0 ! ! A52 A(7,15,22) 104.2322 -DE/DX = 0.0 ! ! A53 A(8,15,9) 41.8958 -DE/DX = 0.0 ! ! A54 A(8,15,19) 130.4319 -DE/DX = 0.0 ! ! A55 A(8,15,22) 83.8707 -DE/DX = 0.0 ! ! A56 A(9,15,19) 88.5362 -DE/DX = 0.0 ! ! A57 A(9,15,22) 108.8232 -DE/DX = 0.0 ! ! A58 A(16,15,19) 107.438 -DE/DX = 0.0 ! ! A59 A(16,15,22) 130.7726 -DE/DX = 0.0 ! ! A60 A(19,15,22) 121.7876 -DE/DX = 0.0 ! ! A61 A(1,16,8) 47.8215 -DE/DX = 0.0 ! ! A62 A(1,16,9) 52.6979 -DE/DX = 0.0 ! ! A63 A(1,16,15) 130.1426 -DE/DX = 0.0 ! ! A64 A(1,16,17) 91.6681 -DE/DX = 0.0 ! ! A65 A(3,16,7) 49.0319 -DE/DX = 0.0 ! ! A66 A(3,16,8) 54.7144 -DE/DX = 0.0 ! ! A67 A(3,16,9) 73.9649 -DE/DX = 0.0 ! ! A68 A(3,16,15) 142.7121 -DE/DX = 0.0 ! ! A69 A(3,16,17) 99.8301 -DE/DX = 0.0 ! ! A70 A(3,16,20) 54.6881 -DE/DX = 0.0 ! ! A71 A(7,16,17) 107.1415 -DE/DX = 0.0 ! ! A72 A(8,16,9) 45.6781 -DE/DX = 0.0 ! ! A73 A(8,16,17) 130.9686 -DE/DX = 0.0 ! ! A74 A(8,16,20) 75.9377 -DE/DX = 0.0 ! ! A75 A(9,16,17) 90.0912 -DE/DX = 0.0 ! ! A76 A(9,16,20) 118.5752 -DE/DX = 0.0 ! ! A77 A(15,16,17) 107.497 -DE/DX = 0.0 ! ! A78 A(15,16,20) 120.0192 -DE/DX = 0.0 ! ! A79 A(17,16,20) 126.6732 -DE/DX = 0.0 ! ! A80 A(4,17,11) 52.698 -DE/DX = 0.0 ! ! A81 A(4,17,14) 47.8219 -DE/DX = 0.0 ! ! A82 A(4,17,16) 91.6685 -DE/DX = 0.0 ! ! A83 A(4,17,18) 130.1428 -DE/DX = 0.0 ! ! A84 A(5,17,11) 73.9648 -DE/DX = 0.0 ! ! A85 A(5,17,13) 49.0316 -DE/DX = 0.0 ! ! A86 A(5,17,14) 54.7143 -DE/DX = 0.0 ! ! A87 A(5,17,16) 99.8302 -DE/DX = 0.0 ! ! A88 A(5,17,18) 142.7123 -DE/DX = 0.0 ! ! A89 A(5,17,21) 54.6887 -DE/DX = 0.0 ! ! A90 A(11,17,14) 45.6787 -DE/DX = 0.0 ! ! A91 A(11,17,16) 90.0922 -DE/DX = 0.0 ! ! A92 A(11,17,21) 118.5755 -DE/DX = 0.0 ! ! A93 A(13,17,16) 107.1425 -DE/DX = 0.0 ! ! A94 A(14,17,16) 130.97 -DE/DX = 0.0 ! ! A95 A(14,17,21) 75.9373 -DE/DX = 0.0 ! ! A96 A(16,17,18) 107.4969 -DE/DX = 0.0 ! ! A97 A(16,17,21) 126.6728 -DE/DX = 0.0 ! ! A98 A(18,17,21) 120.0192 -DE/DX = 0.0 ! ! A99 A(11,18,14) 41.8962 -DE/DX = 0.0 ! ! A100 A(11,18,19) 88.5368 -DE/DX = 0.0 ! ! A101 A(11,18,23) 108.8224 -DE/DX = 0.0 ! ! A102 A(13,18,19) 112.55 -DE/DX = 0.0 ! ! A103 A(13,18,23) 104.2318 -DE/DX = 0.0 ! ! A104 A(14,18,19) 130.4329 -DE/DX = 0.0 ! ! A105 A(14,18,23) 83.8702 -DE/DX = 0.0 ! ! A106 A(17,18,19) 107.438 -DE/DX = 0.0 ! ! A107 A(17,18,23) 130.7724 -DE/DX = 0.0 ! ! A108 A(19,18,23) 121.7878 -DE/DX = 0.0 ! ! A109 A(15,19,18) 109.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 116.3076 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0025 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -118.8789 -DE/DX = 0.0 ! ! D4 D(2,1,4,17) -167.536 -DE/DX = 0.0 ! ! D5 D(2,1,4,21) 174.555 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.0024 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -116.3125 -DE/DX = 0.0 ! ! D8 D(3,1,4,13) 124.8111 -DE/DX = 0.0 ! ! D9 D(3,1,4,17) 76.154 -DE/DX = 0.0 ! ! D10 D(3,1,4,21) 58.245 -DE/DX = 0.0 ! ! D11 D(7,1,4,5) -124.8156 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) 118.8743 -DE/DX = 0.0 ! ! D13 D(7,1,4,13) -0.0021 -DE/DX = 0.0 ! ! D14 D(7,1,4,17) -48.6592 -DE/DX = 0.0 ! ! D15 D(7,1,4,21) -66.5682 -DE/DX = 0.0 ! ! D16 D(16,1,4,5) -76.1564 -DE/DX = 0.0 ! ! D17 D(16,1,4,6) 167.5336 -DE/DX = 0.0 ! ! D18 D(16,1,4,13) 48.6572 -DE/DX = 0.0 ! ! D19 D(16,1,4,17) 0.0 -DE/DX = 0.0 ! ! D20 D(16,1,4,21) -17.9089 -DE/DX = 0.0 ! ! D21 D(20,1,4,5) -58.2475 -DE/DX = 0.0 ! ! D22 D(20,1,4,6) -174.5575 -DE/DX = 0.0 ! ! D23 D(20,1,4,13) 66.566 -DE/DX = 0.0 ! ! D24 D(20,1,4,17) 17.9089 -DE/DX = 0.0 ! ! D25 D(20,1,4,21) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,1,7,8) -68.5023 -DE/DX = 0.0 ! ! D27 D(2,1,7,9) 86.7088 -DE/DX = 0.0 ! ! D28 D(2,1,7,15) -173.0915 -DE/DX = 0.0 ! ! D29 D(3,1,7,8) 46.11 -DE/DX = 0.0 ! ! D30 D(3,1,7,9) -158.679 -DE/DX = 0.0 ! ! D31 D(3,1,7,15) -58.4793 -DE/DX = 0.0 ! ! D32 D(4,1,7,8) 171.2854 -DE/DX = 0.0 ! ! D33 D(4,1,7,9) -33.5036 -DE/DX = 0.0 ! ! D34 D(4,1,7,15) 66.6961 -DE/DX = 0.0 ! ! D35 D(2,1,16,8) -3.0316 -DE/DX = 0.0 ! ! D36 D(2,1,16,9) 57.2995 -DE/DX = 0.0 ! ! D37 D(2,1,16,15) 31.4327 -DE/DX = 0.0 ! ! D38 D(2,1,16,17) 146.1429 -DE/DX = 0.0 ! ! D39 D(4,1,16,8) -149.1745 -DE/DX = 0.0 ! ! D40 D(4,1,16,9) -88.8434 -DE/DX = 0.0 ! ! D41 D(4,1,16,15) -114.7103 -DE/DX = 0.0 ! ! D42 D(4,1,16,17) 0.0 -DE/DX = 0.0 ! ! D43 D(1,4,13,11) 33.5068 -DE/DX = 0.0 ! ! D44 D(1,4,13,14) -171.2842 -DE/DX = 0.0 ! ! D45 D(1,4,13,18) -66.6938 -DE/DX = 0.0 ! ! D46 D(5,4,13,11) 158.6823 -DE/DX = 0.0 ! ! D47 D(5,4,13,14) -46.1088 -DE/DX = 0.0 ! ! D48 D(5,4,13,18) 58.4817 -DE/DX = 0.0 ! ! D49 D(6,4,13,11) -86.7053 -DE/DX = 0.0 ! ! D50 D(6,4,13,14) 68.5036 -DE/DX = 0.0 ! ! D51 D(6,4,13,18) 173.0941 -DE/DX = 0.0 ! ! D52 D(1,4,17,11) 88.8444 -DE/DX = 0.0 ! ! D53 D(1,4,17,14) 149.1761 -DE/DX = 0.0 ! ! D54 D(1,4,17,16) 0.0 -DE/DX = 0.0 ! ! D55 D(1,4,17,18) 114.7104 -DE/DX = 0.0 ! ! D56 D(6,4,17,11) -57.293 -DE/DX = 0.0 ! ! D57 D(6,4,17,14) 3.0387 -DE/DX = 0.0 ! ! D58 D(6,4,17,16) -146.1374 -DE/DX = 0.0 ! ! D59 D(6,4,17,18) -31.4269 -DE/DX = 0.0 ! ! D60 D(1,7,9,10) -159.1369 -DE/DX = 0.0 ! ! D61 D(1,7,9,11) 35.3948 -DE/DX = 0.0 ! ! D62 D(8,7,9,10) -4.5038 -DE/DX = 0.0 ! ! D63 D(8,7,9,11) -169.9721 -DE/DX = 0.0 ! ! D64 D(20,7,9,10) 98.083 -DE/DX = 0.0 ! ! D65 D(20,7,9,11) -67.3853 -DE/DX = 0.0 ! ! D66 D(1,7,15,19) -89.573 -DE/DX = 0.0 ! ! D67 D(1,7,15,22) 136.4989 -DE/DX = 0.0 ! ! D68 D(20,7,15,19) -124.7226 -DE/DX = 0.0 ! ! D69 D(20,7,15,22) 101.3494 -DE/DX = 0.0 ! ! D70 D(16,7,20,1) 115.4464 -DE/DX = 0.0 ! ! D71 D(7,8,15,16) 53.3591 -DE/DX = 0.0 ! ! D72 D(7,9,11,12) 165.5151 -DE/DX = 0.0 ! ! D73 D(7,9,11,13) -0.0001 -DE/DX = 0.0 ! ! D74 D(7,9,11,17) 45.5529 -DE/DX = 0.0 ! ! D75 D(7,9,11,18) 73.6317 -DE/DX = 0.0 ! ! D76 D(10,9,11,12) -0.0001 -DE/DX = 0.0 ! ! D77 D(10,9,11,13) -165.5153 -DE/DX = 0.0 ! ! D78 D(10,9,11,17) -119.9624 -DE/DX = 0.0 ! ! D79 D(10,9,11,18) -91.8835 -DE/DX = 0.0 ! ! D80 D(15,9,11,12) 91.8836 -DE/DX = 0.0 ! ! D81 D(15,9,11,13) -73.6315 -DE/DX = 0.0 ! ! D82 D(15,9,11,17) -28.0786 -DE/DX = 0.0 ! ! D83 D(15,9,11,18) 0.0003 -DE/DX = 0.0 ! ! D84 D(16,9,11,12) 119.9621 -DE/DX = 0.0 ! ! D85 D(16,9,11,13) -45.5531 -DE/DX = 0.0 ! ! D86 D(16,9,11,17) -0.0001 -DE/DX = 0.0 ! ! D87 D(16,9,11,18) 28.0787 -DE/DX = 0.0 ! ! D88 D(10,9,15,8) -95.0217 -DE/DX = 0.0 ! ! D89 D(10,9,15,19) 84.9172 -DE/DX = 0.0 ! ! D90 D(10,9,15,22) -38.3132 -DE/DX = 0.0 ! ! D91 D(11,9,15,8) 145.2464 -DE/DX = 0.0 ! ! D92 D(11,9,15,19) -34.8147 -DE/DX = 0.0 ! ! D93 D(11,9,15,22) -158.0451 -DE/DX = 0.0 ! ! D94 D(10,9,16,1) -144.5649 -DE/DX = 0.0 ! ! D95 D(10,9,16,3) -136.3869 -DE/DX = 0.0 ! ! D96 D(10,9,16,8) -80.403 -DE/DX = 0.0 ! ! D97 D(10,9,16,17) 123.4074 -DE/DX = 0.0 ! ! D98 D(10,9,16,20) -103.6739 -DE/DX = 0.0 ! ! D99 D(11,9,16,1) 92.028 -DE/DX = 0.0 ! ! D100 D(11,9,16,3) 100.2059 -DE/DX = 0.0 ! ! D101 D(11,9,16,8) 156.1899 -DE/DX = 0.0 ! ! D102 D(11,9,16,17) 0.0003 -DE/DX = 0.0 ! ! D103 D(11,9,16,20) 132.919 -DE/DX = 0.0 ! ! D104 D(9,11,13,4) -35.3957 -DE/DX = 0.0 ! ! D105 D(9,11,13,14) 169.9734 -DE/DX = 0.0 ! ! D106 D(9,11,13,21) 67.387 -DE/DX = 0.0 ! ! D107 D(12,11,13,4) 159.1361 -DE/DX = 0.0 ! ! D108 D(12,11,13,14) 4.5052 -DE/DX = 0.0 ! ! D109 D(12,11,13,21) -98.0812 -DE/DX = 0.0 ! ! D110 D(9,11,17,4) -92.0271 -DE/DX = 0.0 ! ! D111 D(9,11,17,5) -100.2052 -DE/DX = 0.0 ! ! D112 D(9,11,17,14) -156.1892 -DE/DX = 0.0 ! ! D113 D(9,11,17,16) 0.0003 -DE/DX = 0.0 ! ! D114 D(9,11,17,21) -132.9188 -DE/DX = 0.0 ! ! D115 D(12,11,17,4) 144.5654 -DE/DX = 0.0 ! ! D116 D(12,11,17,5) 136.3873 -DE/DX = 0.0 ! ! D117 D(12,11,17,14) 80.4033 -DE/DX = 0.0 ! ! D118 D(12,11,17,16) -123.4072 -DE/DX = 0.0 ! ! D119 D(12,11,17,21) 103.6737 -DE/DX = 0.0 ! ! D120 D(9,11,18,14) -145.246 -DE/DX = 0.0 ! ! D121 D(9,11,18,19) 34.8141 -DE/DX = 0.0 ! ! D122 D(9,11,18,23) 158.0449 -DE/DX = 0.0 ! ! D123 D(12,11,18,14) 95.0223 -DE/DX = 0.0 ! ! D124 D(12,11,18,19) -84.9175 -DE/DX = 0.0 ! ! D125 D(12,11,18,23) 38.3132 -DE/DX = 0.0 ! ! D126 D(4,13,18,19) 89.5713 -DE/DX = 0.0 ! ! D127 D(4,13,18,23) -136.5003 -DE/DX = 0.0 ! ! D128 D(21,13,18,19) 124.7221 -DE/DX = 0.0 ! ! D129 D(21,13,18,23) -101.3494 -DE/DX = 0.0 ! ! D130 D(17,13,21,4) -115.4462 -DE/DX = 0.0 ! ! D131 D(13,14,17,18) 114.6011 -DE/DX = 0.0 ! ! D132 D(19,15,16,1) 102.2657 -DE/DX = 0.0 ! ! D133 D(19,15,16,3) 129.6529 -DE/DX = 0.0 ! ! D134 D(19,15,16,17) -5.5398 -DE/DX = 0.0 ! ! D135 D(19,15,16,20) -160.4154 -DE/DX = 0.0 ! ! D136 D(22,15,16,1) -77.241 -DE/DX = 0.0 ! ! D137 D(22,15,16,3) -49.8539 -DE/DX = 0.0 ! ! D138 D(22,15,16,17) 174.9535 -DE/DX = 0.0 ! ! D139 D(22,15,16,20) 20.0778 -DE/DX = 0.0 ! ! D140 D(7,15,19,18) 63.9303 -DE/DX = 0.0 ! ! D141 D(8,15,19,18) 77.4312 -DE/DX = 0.0 ! ! D142 D(9,15,19,18) 77.3776 -DE/DX = 0.0 ! ! D143 D(16,15,19,18) 9.1551 -DE/DX = 0.0 ! ! D144 D(22,15,19,18) -171.2843 -DE/DX = 0.0 ! ! D145 D(1,16,17,4) 0.0 -DE/DX = 0.0 ! ! D146 D(1,16,17,5) 21.0531 -DE/DX = 0.0 ! ! D147 D(1,16,17,11) -52.6828 -DE/DX = 0.0 ! ! D148 D(1,16,17,13) -28.9384 -DE/DX = 0.0 ! ! D149 D(1,16,17,14) -30.1924 -DE/DX = 0.0 ! ! D150 D(1,16,17,18) -133.2701 -DE/DX = 0.0 ! ! D151 D(1,16,17,21) 74.0125 -DE/DX = 0.0 ! ! D152 D(3,16,17,4) -21.0531 -DE/DX = 0.0 ! ! D153 D(3,16,17,5) 0.0 -DE/DX = 0.0 ! ! D154 D(3,16,17,11) -73.7359 -DE/DX = 0.0 ! ! D155 D(3,16,17,13) -49.9915 -DE/DX = 0.0 ! ! D156 D(3,16,17,14) -51.2455 -DE/DX = 0.0 ! ! D157 D(3,16,17,18) -154.3232 -DE/DX = 0.0 ! ! D158 D(3,16,17,21) 52.9593 -DE/DX = 0.0 ! ! D159 D(7,16,17,4) 28.9387 -DE/DX = 0.0 ! ! D160 D(7,16,17,5) 49.9918 -DE/DX = 0.0 ! ! D161 D(7,16,17,11) -23.7441 -DE/DX = 0.0 ! ! D162 D(7,16,17,13) 0.0003 -DE/DX = 0.0 ! ! D163 D(7,16,17,14) -1.2537 -DE/DX = 0.0 ! ! D164 D(7,16,17,18) -104.3314 -DE/DX = 0.0 ! ! D165 D(7,16,17,21) 102.9512 -DE/DX = 0.0 ! ! D166 D(8,16,17,4) 30.1931 -DE/DX = 0.0 ! ! D167 D(8,16,17,5) 51.2462 -DE/DX = 0.0 ! ! D168 D(8,16,17,11) -22.4897 -DE/DX = 0.0 ! ! D169 D(8,16,17,13) 1.2547 -DE/DX = 0.0 ! ! D170 D(8,16,17,14) 0.0007 -DE/DX = 0.0 ! ! D171 D(8,16,17,18) -103.077 -DE/DX = 0.0 ! ! D172 D(8,16,17,21) 104.2056 -DE/DX = 0.0 ! ! D173 D(9,16,17,4) 52.6827 -DE/DX = 0.0 ! ! D174 D(9,16,17,5) 73.7358 -DE/DX = 0.0 ! ! D175 D(9,16,17,11) -0.0001 -DE/DX = 0.0 ! ! D176 D(9,16,17,13) 23.7443 -DE/DX = 0.0 ! ! D177 D(9,16,17,14) 22.4903 -DE/DX = 0.0 ! ! D178 D(9,16,17,18) -80.5874 -DE/DX = 0.0 ! ! D179 D(9,16,17,21) 126.6951 -DE/DX = 0.0 ! ! D180 D(15,16,17,4) 133.2699 -DE/DX = 0.0 ! ! D181 D(15,16,17,5) 154.3229 -DE/DX = 0.0 ! ! D182 D(15,16,17,11) 80.587 -DE/DX = 0.0 ! ! D183 D(15,16,17,13) 104.3314 -DE/DX = 0.0 ! ! D184 D(15,16,17,14) 103.0774 -DE/DX = 0.0 ! ! D185 D(15,16,17,18) -0.0002 -DE/DX = 0.0 ! ! D186 D(15,16,17,21) -152.7177 -DE/DX = 0.0 ! ! D187 D(20,16,17,4) -74.0115 -DE/DX = 0.0 ! ! D188 D(20,16,17,5) -52.9584 -DE/DX = 0.0 ! ! D189 D(20,16,17,11) -126.6943 -DE/DX = 0.0 ! ! D190 D(20,16,17,13) -102.9499 -DE/DX = 0.0 ! ! D191 D(20,16,17,14) -104.2039 -DE/DX = 0.0 ! ! D192 D(20,16,17,18) 152.7184 -DE/DX = 0.0 ! ! D193 D(20,16,17,21) 0.001 -DE/DX = 0.0 ! ! D194 D(4,17,18,19) -102.2658 -DE/DX = 0.0 ! ! D195 D(4,17,18,23) 77.2405 -DE/DX = 0.0 ! ! D196 D(5,17,18,19) -129.6527 -DE/DX = 0.0 ! ! D197 D(5,17,18,23) 49.8536 -DE/DX = 0.0 ! ! D198 D(16,17,18,19) 5.5402 -DE/DX = 0.0 ! ! D199 D(16,17,18,23) -174.9535 -DE/DX = 0.0 ! ! D200 D(21,17,18,19) 160.4146 -DE/DX = 0.0 ! ! D201 D(21,17,18,23) -20.0791 -DE/DX = 0.0 ! ! D202 D(11,18,19,15) -77.3778 -DE/DX = 0.0 ! ! D203 D(13,18,19,15) -63.9299 -DE/DX = 0.0 ! ! D204 D(14,18,19,15) -77.4305 -DE/DX = 0.0 ! ! D205 D(17,18,19,15) -9.1553 -DE/DX = 0.0 ! ! D206 D(23,18,19,15) 171.2846 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392944 0.786713 -0.513586 2 1 0 -3.339259 1.150321 -0.091781 3 1 0 -2.349404 1.187051 -1.531973 4 6 0 -2.396969 -0.771496 -0.520331 5 1 0 -2.355518 -1.163219 -1.542150 6 1 0 -3.345141 -1.133848 -0.101627 7 6 0 -1.278698 1.366617 0.333540 8 1 0 -1.125223 2.441204 0.267653 9 6 0 -0.868388 0.696541 1.481676 10 1 0 -0.337134 1.231482 2.264274 11 6 0 -0.871996 -0.706512 1.475582 12 1 0 -0.343514 -1.250954 2.253492 13 6 0 -1.285722 -1.364467 0.321677 14 1 0 -1.137794 -2.439220 0.246463 15 6 0 1.523491 1.138193 -0.257466 16 6 0 0.370322 0.699881 -1.074166 17 6 0 0.366720 -0.694080 -1.080199 18 6 0 1.517596 -1.145397 -0.267351 19 8 0 2.099109 -0.007553 0.304726 20 1 0 -0.027900 1.350263 -1.841252 21 1 0 -0.034830 -1.335726 -1.852888 22 8 0 1.961124 2.236713 -0.043248 23 8 0 1.949542 -2.247978 -0.062662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098018 0.000000 3 H 1.095116 1.747946 0.000000 4 C 1.558229 2.182876 2.204901 0.000000 5 H 2.204898 2.902375 2.350299 1.095116 0.000000 6 H 2.182875 2.284198 2.902405 1.098017 1.747948 7 C 1.515077 2.115087 2.158424 2.559523 3.328337 8 H 2.225937 2.587958 2.512006 3.543967 4.216738 9 C 2.512662 2.964268 3.393536 2.915429 3.848868 10 H 3.484349 3.817111 4.296824 4.001109 4.929233 11 C 2.915440 3.462924 3.848857 2.512655 3.393542 12 H 4.001121 4.498990 4.929219 3.484344 4.296831 13 C 2.559527 3.272938 3.328315 1.515079 2.158429 14 H 3.543969 4.224412 4.216713 2.225937 2.512005 15 C 3.940507 4.865587 4.077507 4.368755 4.689736 16 C 2.820892 3.863803 2.800684 3.182701 3.334720 17 C 3.182694 4.255945 3.334679 2.820891 2.800727 18 C 4.368754 5.374960 4.689698 3.940511 4.077554 19 O 4.634548 5.574382 4.958811 4.634549 4.958853 20 H 2.770149 3.750431 2.347695 3.443717 3.438730 21 H 3.443716 4.494573 3.438698 2.770157 2.347746 22 O 4.613202 5.410792 4.679610 5.316946 5.695582 23 O 5.316941 6.286549 5.695545 4.613200 4.679651 6 7 8 9 10 6 H 0.000000 7 C 3.272902 0.000000 8 H 4.224382 1.087489 0.000000 9 C 3.462872 1.391248 2.140949 0.000000 10 H 4.498932 2.152333 2.463942 1.086671 0.000000 11 C 2.964229 2.401568 3.381025 1.403071 2.159614 12 H 3.817075 3.378233 4.264581 2.159613 2.482467 13 C 2.115084 2.731119 3.809437 2.401566 3.378233 14 H 2.587962 3.809440 4.880486 3.381024 4.264583 15 C 5.374945 2.872930 2.998211 2.990109 3.135251 16 C 4.255944 2.268356 2.658823 2.840201 3.453733 17 C 3.863795 2.992078 3.724595 3.165836 3.922843 18 C 4.865575 3.806645 4.487141 3.484932 3.936839 19 O 5.574363 3.646746 4.048963 3.269097 3.363081 20 H 4.494574 2.508882 2.615675 3.489359 4.118869 21 H 3.750444 3.691928 4.466638 3.993025 4.861375 22 O 6.286537 3.375720 3.108700 3.564220 3.408392 23 O 5.410774 4.862490 5.617092 4.358429 4.769713 11 12 13 14 15 11 C 0.000000 12 H 1.086671 0.000000 13 C 1.391248 2.152336 0.000000 14 H 2.140948 2.463944 1.087489 0.000000 15 C 3.484931 3.936831 3.806625 4.487122 0.000000 16 C 3.165834 3.922834 2.992055 3.724571 1.479498 17 C 2.840173 3.453698 2.268312 2.658779 2.317808 18 C 2.990081 3.135207 2.872898 2.998179 2.283619 19 O 3.269084 3.363056 3.646722 4.048943 1.400047 20 H 3.993020 4.861365 3.691902 4.466609 2.227143 21 H 3.489337 4.118838 2.508843 2.615627 3.330767 22 O 4.358439 4.769716 4.862477 5.617079 1.201732 23 O 3.564181 3.408333 3.375684 3.108661 3.418424 16 17 18 19 20 16 C 0.000000 17 C 1.393979 0.000000 18 C 2.317809 1.479501 0.000000 19 O 2.321747 2.321746 1.400042 0.000000 20 H 1.081665 2.216814 3.330772 3.312560 0.000000 21 H 2.216811 1.081666 2.227146 3.312557 2.686023 22 O 2.440348 3.493844 3.418422 2.275271 2.823974 23 O 3.493844 2.440349 1.201732 2.275269 4.474483 21 22 23 21 H 0.000000 22 O 4.474478 0.000000 23 O 2.823976 4.484748 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 2.397430 -0.779116 -0.580001 2 1 0 3.357005 -1.142103 -0.188722 3 1 0 2.323966 -1.175152 -1.598351 4 6 0 2.397432 0.779112 -0.579999 5 1 0 2.324012 1.175147 -1.598353 6 1 0 3.356991 1.142095 -0.188678 7 6 0 1.310846 -1.365558 0.297995 8 1 0 1.158073 -2.440243 0.232062 9 6 0 0.933949 -0.701521 1.460997 10 1 0 0.428016 -1.241216 2.256997 11 6 0 0.933933 0.701549 1.460979 12 1 0 0.427986 1.241251 2.256964 13 6 0 1.310817 1.365561 0.297958 14 1 0 1.158041 2.440243 0.232004 15 6 0 -1.508548 -1.141814 -0.206666 16 6 0 -0.381789 -0.696993 -1.056055 17 6 0 -0.381786 0.696985 -1.056052 18 6 0 -1.508551 1.141805 -0.206664 19 8 0 -2.069634 -0.000002 0.377782 20 1 0 -0.005452 -1.343018 -1.837735 21 1 0 -0.005458 1.343005 -1.837740 22 8 0 -1.936783 -2.242377 0.015895 23 8 0 -1.936780 2.242371 0.015899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240541 0.8477437 0.6467141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97258 0.99762 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15945 1.18250 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72024 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85991 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98630 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08814 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31464 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57992 2.58156 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89749 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03891 4.09581 4.10947 4.17762 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40755 4.41730 4.50918 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74085 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061507 0.375138 0.364448 0.327556 -0.029469 -0.032128 2 H 0.375138 0.570711 -0.037924 -0.032128 0.004233 -0.011444 3 H 0.364448 -0.037924 0.587031 -0.029468 -0.009550 0.004233 4 C 0.327556 -0.032128 -0.029468 5.061507 0.364448 0.375139 5 H -0.029469 0.004233 -0.009550 0.364448 0.587030 -0.037924 6 H -0.032128 -0.011444 0.004233 0.375139 -0.037924 0.570711 7 C 0.372818 -0.035599 -0.033835 -0.031955 0.001401 0.001682 8 H -0.045641 -0.000719 -0.001301 0.004711 -0.000143 -0.000094 9 C -0.031222 -0.005806 0.003594 -0.028368 0.000743 0.001668 10 H 0.005056 -0.000088 -0.000151 -0.000087 0.000012 -0.000002 11 C -0.028368 0.001668 0.000743 -0.031222 0.003594 -0.005806 12 H -0.000087 -0.000002 0.000012 0.005056 -0.000151 -0.000088 13 C -0.031954 0.001682 0.001400 0.372818 -0.033834 -0.035599 14 H 0.004711 -0.000094 -0.000143 -0.045640 -0.001301 -0.000718 15 C 0.000742 -0.000028 0.000255 0.000133 -0.000019 0.000002 16 C -0.012748 0.002101 -0.005208 -0.010361 0.001199 0.000187 17 C -0.010361 0.000187 0.001199 -0.012749 -0.005207 0.002101 18 C 0.000133 0.000002 -0.000019 0.000742 0.000255 -0.000028 19 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 20 H -0.003140 0.000061 0.004557 -0.000388 -0.000242 0.000014 21 H -0.000388 0.000014 -0.000242 -0.003140 0.004557 0.000061 22 O 0.000089 -0.000001 0.000004 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 7 8 9 10 11 12 1 C 0.372818 -0.045641 -0.031222 0.005056 -0.028368 -0.000087 2 H -0.035599 -0.000719 -0.005806 -0.000088 0.001668 -0.000002 3 H -0.033835 -0.001301 0.003594 -0.000151 0.000743 0.000012 4 C -0.031955 0.004711 -0.028368 -0.000087 -0.031222 0.005056 5 H 0.001401 -0.000143 0.000743 0.000012 0.003594 -0.000151 6 H 0.001682 -0.000094 0.001668 -0.000002 -0.005806 -0.000088 7 C 4.989201 0.364727 0.546452 -0.047015 -0.042801 0.005500 8 H 0.364727 0.559471 -0.038225 -0.006575 0.006671 -0.000121 9 C 0.546452 -0.038225 4.895982 0.372197 0.512289 -0.045388 10 H -0.047015 -0.006575 0.372197 0.557649 -0.045388 -0.006169 11 C -0.042801 0.006671 0.512289 -0.045388 4.895991 0.372197 12 H 0.005500 -0.000121 -0.045388 -0.006169 0.372197 0.557647 13 C -0.021651 0.000227 -0.042802 0.005500 0.546447 -0.047015 14 H 0.000227 -0.000004 0.006671 -0.000121 -0.038225 -0.006575 15 C -0.005499 -0.000207 -0.002570 0.001552 -0.000913 -0.000066 16 C 0.100676 -0.013642 -0.003738 0.000664 -0.030023 -0.000076 17 C -0.018695 0.001416 -0.030022 -0.000076 -0.003740 0.000664 18 C 0.000234 -0.000021 -0.000913 -0.000066 -0.002570 0.001552 19 O -0.002028 0.000070 0.003591 -0.000306 0.003592 -0.000306 20 H -0.009884 -0.000242 0.000292 -0.000073 0.000618 0.000007 21 H 0.000943 -0.000042 0.000618 0.000007 0.000292 -0.000073 22 O -0.002597 0.002777 -0.002276 0.000300 0.000144 0.000002 23 O 0.000023 0.000000 0.000144 0.000002 -0.002276 0.000300 13 14 15 16 17 18 1 C -0.031954 0.004711 0.000742 -0.012748 -0.010361 0.000133 2 H 0.001682 -0.000094 -0.000028 0.002101 0.000187 0.000002 3 H 0.001400 -0.000143 0.000255 -0.005208 0.001199 -0.000019 4 C 0.372818 -0.045640 0.000133 -0.010361 -0.012749 0.000742 5 H -0.033834 -0.001301 -0.000019 0.001199 -0.005207 0.000255 6 H -0.035599 -0.000718 0.000002 0.000187 0.002101 -0.000028 7 C -0.021651 0.000227 -0.005499 0.100676 -0.018695 0.000234 8 H 0.000227 -0.000004 -0.000207 -0.013642 0.001416 -0.000021 9 C -0.042802 0.006671 -0.002570 -0.003738 -0.030022 -0.000913 10 H 0.005500 -0.000121 0.001552 0.000664 -0.000076 -0.000066 11 C 0.546447 -0.038225 -0.000913 -0.030023 -0.003740 -0.002570 12 H -0.047015 -0.006575 -0.000066 -0.000076 0.000664 0.001552 13 C 4.989211 0.364727 0.000234 -0.018696 0.100680 -0.005500 14 H 0.364727 0.559471 -0.000021 0.001416 -0.013644 -0.000207 15 C 0.000234 -0.000021 4.305760 0.325401 -0.030438 -0.025546 16 C -0.018696 0.001416 0.325401 5.397108 0.368476 -0.030439 17 C 0.100680 -0.013644 -0.030438 0.368476 5.397115 0.325397 18 C -0.005500 -0.000207 -0.025546 -0.030439 0.325397 4.305761 19 O -0.002028 0.000070 0.215542 -0.099415 -0.099416 0.215545 20 H 0.000943 -0.000042 -0.026620 0.356128 -0.030382 0.003712 21 H -0.009886 -0.000242 0.003712 -0.030382 0.356128 -0.026620 22 O 0.000023 0.000000 0.610138 -0.074189 0.003664 0.000059 23 O -0.002597 0.002778 0.000059 0.003664 -0.074189 0.610137 19 20 21 22 23 1 C -0.000007 -0.003140 -0.000388 0.000089 0.000000 2 H 0.000000 0.000061 0.000014 -0.000001 0.000000 3 H 0.000000 0.004557 -0.000242 0.000004 0.000000 4 C -0.000007 -0.000388 -0.003140 0.000000 0.000089 5 H 0.000000 -0.000242 0.004557 0.000000 0.000004 6 H 0.000000 0.000014 0.000061 0.000000 -0.000001 7 C -0.002028 -0.009884 0.000943 -0.002597 0.000023 8 H 0.000070 -0.000242 -0.000042 0.002777 0.000000 9 C 0.003591 0.000292 0.000618 -0.002276 0.000144 10 H -0.000306 -0.000073 0.000007 0.000300 0.000002 11 C 0.003592 0.000618 0.000292 0.000144 -0.002276 12 H -0.000306 0.000007 -0.000073 0.000002 0.000300 13 C -0.002028 0.000943 -0.009886 0.000023 -0.002597 14 H 0.000070 -0.000042 -0.000242 0.000000 0.002778 15 C 0.215542 -0.026620 0.003712 0.610138 0.000059 16 C -0.099415 0.356128 -0.030382 -0.074189 0.003664 17 C -0.099416 -0.030382 0.356128 0.003664 -0.074189 18 C 0.215545 0.003712 -0.026620 0.000059 0.610137 19 O 8.360695 0.002655 0.002655 -0.065070 -0.065070 20 H 0.002655 0.527680 -0.002602 0.000418 -0.000034 21 H 0.002655 -0.002602 0.527679 -0.000034 0.000418 22 O -0.065070 0.000418 -0.000034 7.984610 -0.000027 23 O -0.065070 -0.000034 0.000418 -0.000027 7.984613 Mulliken atomic charges: 1 1 C -0.286686 2 H 0.168036 3 H 0.150363 4 C -0.286684 5 H 0.150363 6 H 0.168036 7 C -0.132326 8 H 0.166904 9 C -0.112913 10 H 0.163180 11 C -0.112912 12 H 0.163181 13 C -0.132330 14 H 0.166905 15 C 0.628394 16 C -0.228103 17 C -0.228107 18 C 0.628398 19 O -0.470764 20 H 0.176566 21 H 0.176567 22 O -0.458034 23 O -0.458035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031713 4 C 0.031715 7 C 0.034578 9 C 0.050267 11 C 0.050269 13 C 0.034575 15 C 0.628394 16 C -0.051538 17 C -0.051540 18 C 0.628398 19 O -0.470764 22 O -0.458034 23 O -0.458035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.074761 2 H -0.024410 3 H -0.020087 4 C 0.074765 5 H -0.020088 6 H -0.024410 7 C 0.114597 8 H 0.003847 9 C -0.096313 10 H 0.048042 11 C -0.096312 12 H 0.048043 13 C 0.114584 14 H 0.003849 15 C 1.079641 16 C -0.140910 17 C -0.140885 18 C 1.079632 19 O -0.752022 20 H 0.043498 21 H 0.043497 22 O -0.706661 23 O -0.706657 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030265 2 H 0.000000 3 H 0.000000 4 C 0.030267 5 H 0.000000 6 H 0.000000 7 C 0.118443 8 H 0.000000 9 C -0.048272 10 H 0.000000 11 C -0.048269 12 H 0.000000 13 C 0.118433 14 H 0.000000 15 C 1.079641 16 C -0.097412 17 C -0.097389 18 C 1.079632 19 O -0.752022 20 H 0.000000 21 H 0.000000 22 O -0.706661 23 O -0.706657 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.9098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0842 ZZ= -69.1610 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7010 YY= -4.6111 ZZ= 8.3121 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7879 YYY= 0.0000 ZZZ= 1.7515 XYY= 27.6194 XXY= -0.0001 XXZ= -9.5771 XZZ= -7.9237 YZZ= 0.0000 YYZ= -1.0035 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7305 YYYY= -846.9416 ZZZZ= -371.7372 XXXY= -0.0005 XXXZ= 3.5581 YYYX= -0.0006 YYYZ= -0.0003 ZZZX= -14.3656 ZZZY= -0.0002 XXYY= -393.4694 XXZZ= -282.7917 YYZZ= -183.2090 XXYZ= 0.0000 YYXZ= -1.2254 ZZXY= -0.0001 N-N= 8.133694037230D+02 E-N=-3.054109862505D+03 KE= 6.071004822392D+02 Exact polarizability: 116.716 0.000 120.936 1.898 0.000 93.072 Approx polarizability: 182.088 0.000 232.690 16.761 0.001 170.737 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -447.0476 -14.2593 -0.0008 -0.0004 0.0008 4.5087 Low frequencies --- 11.2910 59.6517 118.3565 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0470 59.6381 118.3349 Red. masses -- 7.5737 4.5307 6.0166 Frc consts -- 0.8918 0.0095 0.0496 IR Inten -- 1.4403 1.2845 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 2 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 3 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 4 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 5 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 6 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 7 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 8 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 9 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 10 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 11 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 12 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 13 6 0.28 0.09 0.24 0.05 0.02 -0.15 -0.18 0.02 -0.08 14 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 15 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 16 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 17 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 18 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 19 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 21 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.1306 164.5502 175.4834 Red. masses -- 6.9821 4.9136 15.1601 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0320 0.0021 2.3966 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 2 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 3 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 0.02 0.00 0.02 4 6 0.04 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 5 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 6 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 7 6 0.14 0.00 0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 8 1 0.15 -0.01 0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 9 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 10 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 11 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 12 1 0.36 0.00 0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 13 6 0.14 0.00 0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 14 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 15 6 -0.12 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 16 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 18 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 19 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 20 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 21 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 22 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 23 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 7 8 9 A A A Frequencies -- 208.6118 242.3427 365.1853 Red. masses -- 1.9732 3.9025 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0722 2.7889 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 2 1 0.03 0.22 0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 3 1 0.40 -0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 4 6 -0.09 0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 5 1 -0.40 -0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 6 1 -0.03 0.22 -0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 7 6 -0.05 0.02 -0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 8 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 9 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 10 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 11 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 12 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 13 6 0.05 0.02 0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 14 1 0.03 0.02 0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 15 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.02 -0.03 0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 17 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 18 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 20 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 21 1 0.01 -0.04 -0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 22 8 -0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0531 414.8541 537.5413 Red. masses -- 9.1847 6.2821 4.5706 Frc consts -- 0.9055 0.6370 0.7781 IR Inten -- 7.9880 1.0990 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 0.04 -0.08 -0.02 -0.15 0.16 0.11 2 1 0.02 0.00 -0.23 0.04 -0.07 -0.03 -0.21 0.10 0.18 3 1 -0.20 0.00 -0.05 0.02 -0.06 -0.03 -0.11 0.10 0.13 4 6 -0.05 0.00 -0.07 -0.04 -0.08 0.02 0.15 0.16 -0.11 5 1 -0.20 0.00 -0.05 -0.02 -0.06 0.03 0.11 0.10 -0.13 6 1 0.02 0.00 -0.23 -0.04 -0.07 0.03 0.21 0.10 -0.18 7 6 0.05 0.00 0.06 0.02 -0.02 -0.03 -0.13 -0.03 0.09 8 1 0.12 -0.02 0.11 0.04 -0.03 0.04 0.06 -0.05 -0.08 9 6 -0.06 0.00 0.02 0.11 -0.02 0.03 0.06 -0.16 0.20 10 1 -0.10 -0.02 -0.01 0.23 -0.07 0.07 0.23 -0.06 0.38 11 6 -0.06 0.00 0.02 -0.11 -0.02 -0.03 -0.06 -0.16 -0.20 12 1 -0.10 0.02 -0.01 -0.23 -0.07 -0.07 -0.23 -0.06 -0.38 13 6 0.05 0.00 0.06 -0.02 -0.02 0.03 0.13 -0.03 -0.09 14 1 0.12 0.02 0.11 -0.04 -0.03 -0.04 -0.06 -0.05 0.08 15 6 0.08 0.02 -0.09 0.12 0.07 0.13 -0.01 0.02 0.00 16 6 0.18 -0.02 -0.07 0.25 -0.03 0.29 -0.02 -0.02 0.01 17 6 0.18 0.02 -0.07 -0.25 -0.03 -0.29 0.02 -0.02 -0.01 18 6 0.08 -0.02 -0.09 -0.12 0.07 -0.13 0.01 0.02 0.00 19 8 0.20 0.00 -0.24 0.00 0.06 0.00 0.00 0.03 0.00 20 1 0.26 0.01 -0.06 0.20 -0.14 0.36 -0.04 -0.04 0.02 21 1 0.26 -0.01 -0.06 -0.20 -0.14 -0.36 0.04 -0.04 -0.02 22 8 -0.25 0.22 0.24 0.03 0.06 -0.14 0.03 0.00 -0.02 23 8 -0.25 -0.22 0.24 -0.03 0.06 0.14 -0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.2468 593.1920 600.6156 Red. masses -- 3.0961 6.0100 4.7772 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4126 0.1649 5.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 2 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 3 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 4 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 5 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 6 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 7 6 -0.07 0.05 -0.10 0.02 0.31 0.01 0.01 -0.02 0.06 8 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 9 6 0.23 0.04 0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 10 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 11 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 12 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 13 6 0.07 0.05 0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 14 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 15 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 16 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 17 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 18 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 19 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 20 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 21 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 22 8 -0.04 0.00 0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 23 8 0.04 0.00 -0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2110 717.7793 730.7807 Red. masses -- 9.3284 8.0406 4.1077 Frc consts -- 2.1484 2.4407 1.2925 IR Inten -- 3.6272 22.4925 17.3995 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 2 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 3 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 4 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 5 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 6 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 7 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 8 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 9 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 10 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 11 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 12 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 13 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 14 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 15 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 16 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 17 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 18 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 19 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 20 1 -0.26 -0.22 0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 21 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 19 20 21 A A A Frequencies -- 746.9456 759.7851 814.3284 Red. masses -- 1.2785 8.4071 1.2311 Frc consts -- 0.4203 2.8594 0.4810 IR Inten -- 15.5467 1.8920 30.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 2 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 3 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 4 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 5 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 6 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 7 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 8 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 9 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 10 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 11 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 12 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 13 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 14 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 15 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 17 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 18 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 19 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 20 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 21 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 22 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6494 847.2397 863.6664 Red. masses -- 2.7126 1.5549 1.3079 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6748 0.5539 20.6852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 2 1 -0.06 -0.09 -0.14 -0.14 0.02 0.16 -0.07 0.25 0.20 3 1 -0.32 0.40 0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 4 6 -0.08 -0.16 0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 5 1 -0.32 -0.40 0.07 -0.11 0.01 0.01 0.14 0.17 0.06 6 1 -0.06 0.09 -0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 7 6 0.05 0.11 -0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 8 1 0.26 0.09 -0.12 0.46 -0.16 0.33 0.14 0.01 0.03 9 6 0.04 0.01 -0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 10 1 0.05 -0.04 -0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 11 6 0.04 -0.01 -0.07 0.05 0.04 0.09 0.04 -0.01 0.01 12 1 0.05 0.04 -0.10 -0.26 -0.02 -0.06 -0.27 -0.03 -0.17 13 6 0.05 -0.11 -0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 14 1 0.26 -0.09 -0.12 -0.46 -0.16 -0.33 0.14 -0.01 0.03 15 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 16 6 -0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 17 6 -0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 18 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 19 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 20 1 0.08 -0.04 0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 21 1 0.08 0.04 0.08 0.00 0.04 0.00 -0.34 -0.13 -0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8357 902.4646 915.4807 Red. masses -- 8.3366 3.5731 2.5866 Frc consts -- 3.9242 1.7146 1.2772 IR Inten -- 4.5949 135.7837 13.2108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 2 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 3 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 4 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 5 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 6 1 0.00 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 7 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 8 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 9 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 10 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 11 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 12 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 13 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 14 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 15 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 16 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 17 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 18 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 19 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 20 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 21 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 22 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0471 983.4954 988.9952 Red. masses -- 1.4660 1.7896 1.2803 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.3003 5.7647 4.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 2 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 3 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 4 6 -0.02 0.03 0.05 0.07 0.04 -0.02 0.02 0.04 0.00 5 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 6 1 -0.01 0.11 -0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 7 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 8 1 -0.24 -0.05 -0.01 -0.05 -0.08 0.03 0.35 -0.07 0.41 9 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 10 1 0.04 0.09 0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 11 6 -0.01 0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 12 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 13 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 14 1 0.24 -0.05 0.01 0.05 -0.08 -0.03 0.35 0.07 0.41 15 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.07 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 17 6 0.07 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 20 1 0.39 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 21 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.03 0.18 0.14 22 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4580 1029.0878 1053.0659 Red. masses -- 1.6597 2.6730 1.8127 Frc consts -- 1.0263 1.6678 1.1844 IR Inten -- 1.7064 2.4740 7.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.08 0.04 0.15 -0.05 0.07 0.01 0.13 2 1 -0.02 -0.03 0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 3 1 0.16 -0.02 -0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 4 6 -0.04 -0.03 0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 5 1 -0.16 -0.02 0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 6 1 0.02 -0.03 -0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 7 6 -0.04 0.07 -0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 8 1 0.44 -0.02 0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 9 6 0.00 -0.05 0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 10 1 -0.37 0.05 -0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 11 6 0.00 -0.05 -0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 12 1 0.37 0.05 0.07 -0.23 0.06 0.04 0.02 0.01 0.07 13 6 0.04 0.07 0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 14 1 -0.44 -0.02 -0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 15 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 16 6 -0.03 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 17 6 0.03 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 18 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.10 -0.05 0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 21 1 -0.10 -0.05 -0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 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 34 35 36 A A A Frequencies -- 1063.0480 1084.0500 1114.5848 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4596 35.3662 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 2 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 3 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 4 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 5 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 6 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 7 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 8 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 9 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 10 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 11 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 12 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 13 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 14 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 15 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 16 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 17 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 19 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 20 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 21 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0397 1192.3967 1236.3668 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0126 IR Inten -- 1.0506 2.0904 19.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.04 2 1 0.04 0.11 -0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 3 1 0.03 0.05 -0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 4 6 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.04 5 1 -0.03 0.05 0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 6 1 -0.04 0.11 0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 7 6 -0.03 0.04 0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 8 1 -0.28 0.05 0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 9 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 10 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 11 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 12 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 13 6 0.03 0.04 -0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 14 1 0.28 0.05 -0.47 0.25 0.02 -0.32 0.02 0.03 0.12 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.03 0.01 -0.03 0.06 0.02 0.01 0.08 0.04 0.00 21 1 0.03 0.01 0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9082 1291.2305 1318.7710 Red. masses -- 7.5848 1.0896 1.9935 Frc consts -- 7.1727 1.0703 2.0427 IR Inten -- 254.4413 1.4086 3.5683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.13 -0.04 2 1 0.11 0.18 -0.09 0.18 0.49 -0.13 -0.16 -0.29 0.13 3 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.19 4 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 5 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 -0.24 0.42 0.19 6 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 -0.16 0.29 0.13 7 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 8 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.04 -0.01 -0.03 9 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 10 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 11 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 12 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 13 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 14 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 -0.04 0.01 -0.03 15 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 16 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 17 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 18 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 19 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 21 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1340.4112 1371.5978 1407.2420 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5790 0.4873 2.6842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.05 0.08 -0.04 -0.07 -0.05 0.06 2 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 0.08 0.19 -0.09 3 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 0.12 0.24 -0.06 4 6 -0.01 0.01 0.01 -0.05 0.08 0.04 0.07 -0.05 -0.06 5 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 -0.12 0.24 0.06 6 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 -0.08 0.19 0.09 7 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.04 -0.08 8 1 0.01 0.00 0.00 -0.18 -0.01 0.27 -0.18 0.05 0.32 9 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.06 -0.01 10 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 -0.06 0.39 0.25 11 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.06 0.01 12 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 0.06 0.39 -0.25 13 6 0.01 0.00 0.00 -0.02 -0.01 0.03 -0.07 0.04 0.08 14 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 0.18 0.05 -0.32 15 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 18 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 0.03 -0.01 21 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 0.03 0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.6981 1482.4173 1516.1169 Red. masses -- 3.0453 1.9541 1.1118 Frc consts -- 3.7035 2.5301 1.5058 IR Inten -- 26.2536 3.3227 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 0.03 -0.04 -0.03 2 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 3 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 4 6 0.00 0.07 0.00 0.01 0.04 -0.02 -0.03 -0.04 0.03 5 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 6 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 7 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 8 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 9 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 10 1 0.01 0.09 0.06 0.08 -0.21 -0.23 -0.01 0.07 0.02 11 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 12 1 0.01 -0.09 0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 13 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 14 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 15 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 17 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 21 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5157 1558.3348 1589.4431 Red. masses -- 1.3475 2.6247 3.3582 Frc consts -- 1.8719 3.7554 4.9986 IR Inten -- 7.8779 3.2424 9.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.03 0.03 0.01 -0.02 0.01 0.00 -0.02 2 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 0.04 -0.08 -0.15 3 1 0.42 -0.23 0.08 -0.42 0.07 0.00 0.25 -0.02 -0.04 4 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 -0.01 0.00 0.02 5 1 0.42 0.23 0.08 -0.42 -0.07 0.00 -0.25 -0.02 0.04 6 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 -0.04 -0.08 0.15 7 6 0.00 -0.02 -0.02 0.03 -0.08 -0.05 -0.09 0.08 0.19 8 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 0.17 0.09 -0.23 9 6 0.00 0.08 0.03 -0.02 0.21 0.07 0.08 -0.11 -0.20 10 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 0.44 0.11 11 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 -0.08 -0.11 0.20 12 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 0.44 -0.11 13 6 0.00 0.02 -0.02 0.03 0.08 -0.05 0.09 0.08 -0.19 14 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 -0.17 0.09 0.23 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.05 0.00 0.00 0.11 -0.01 0.01 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 -0.03 0.00 -0.02 21 1 -0.05 0.02 0.05 -0.03 0.03 0.10 0.03 0.00 0.02 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8641 1913.3652 3034.4558 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0259 271.4911 16.8440 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 -0.05 0.02 -0.01 2 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 0.25 3 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.18 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 5 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.18 6 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 -0.25 7 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 15 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 18 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 21 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6123 3076.2704 3095.5010 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8548 9.0366 30.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 2 1 0.57 -0.20 0.25 0.16 -0.06 0.05 0.23 -0.09 0.08 3 1 -0.03 -0.09 -0.25 0.05 0.24 0.63 0.05 0.23 0.61 4 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 5 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 6 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3185.4237 3189.8645 3200.6269 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6081 1.0670 10.2780 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 8 1 0.08 0.53 0.03 0.10 0.64 0.04 0.07 0.45 0.03 9 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 10 1 -0.21 -0.23 0.34 -0.13 -0.14 0.20 0.25 0.26 -0.40 11 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 12 1 0.21 -0.23 -0.34 -0.13 0.14 0.20 -0.25 0.26 0.40 13 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 14 1 -0.08 0.53 -0.03 0.10 -0.64 0.04 -0.07 0.45 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 21 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -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 -- 3212.0456 3250.6571 3265.0266 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6833 0.8539 0.6251 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.25 0.42 0.51 0.25 -0.42 -0.50 21 1 0.00 0.00 0.00 0.25 0.42 -0.51 0.25 0.42 -0.50 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 1474.396602128.876002790.63243 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84774 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.3 (Joules/Mol) 113.73956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.26 181.47 236.75 252.48 (Kelvin) 300.15 348.68 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.72 1051.43 1074.69 1093.16 1171.64 1206.63 1218.99 1242.62 1286.03 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.63 1515.13 1529.49 1559.70 1603.64 1707.88 1715.59 1778.85 1822.80 1857.79 1897.41 1928.55 1973.42 2024.70 2067.09 2132.87 2181.35 2209.26 2242.09 2286.85 2667.29 2752.90 4365.90 4389.15 4426.06 4453.73 4583.11 4589.50 4604.98 4621.41 4676.96 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187770D-66 -66.726374 -153.643155 Total V=0 0.441778D+17 16.645204 38.326999 Vib (Bot) 0.189771D-80 -80.721770 -185.868744 Vib (Bot) 1 0.346274D+01 0.539420 1.242060 Vib (Bot) 2 0.172760D+01 0.237444 0.546735 Vib (Bot) 3 0.161785D+01 0.208938 0.481098 Vib (Bot) 4 0.122685D+01 0.088793 0.204453 Vib (Bot) 5 0.114632D+01 0.059306 0.136557 Vib (Bot) 6 0.952614D+00 -0.021083 -0.048546 Vib (Bot) 7 0.808239D+00 -0.092460 -0.212898 Vib (Bot) 8 0.500170D+00 -0.300882 -0.692807 Vib (Bot) 9 0.432823D+00 -0.363690 -0.837427 Vib (Bot) 10 0.424914D+00 -0.371698 -0.855867 Vib (Bot) 11 0.295425D+00 -0.529553 -1.219340 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260339 Vib (Bot) 13 0.253483D+00 -0.596050 -1.372457 Vib (Bot) 14 0.248454D+00 -0.604754 -1.392498 Vib (V=0) 0.446486D+03 2.649808 6.101409 Vib (V=0) 1 0.399865D+01 0.601914 1.385958 Vib (V=0) 2 0.229850D+01 0.361445 0.832258 Vib (V=0) 3 0.219335D+01 0.341108 0.785430 Vib (V=0) 4 0.182483D+01 0.261222 0.601486 Vib (V=0) 5 0.175062D+01 0.243192 0.559970 Vib (V=0) 6 0.157586D+01 0.197517 0.454801 Vib (V=0) 7 0.145039D+01 0.161486 0.371836 Vib (V=0) 8 0.120723D+01 0.081789 0.188326 Vib (V=0) 9 0.116131D+01 0.064949 0.149552 Vib (V=0) 10 0.115616D+01 0.063020 0.145108 Vib (V=0) 11 0.108075D+01 0.033727 0.077659 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105945D+07 6.025080 13.873260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001742 -0.000000292 -0.000006975 2 1 0.000000215 -0.000000119 -0.000010274 3 1 0.000005131 0.000000061 -0.000006400 4 6 0.000001927 0.000000169 -0.000007498 5 1 0.000005542 -0.000000218 -0.000006215 6 1 0.000000061 0.000000107 -0.000010477 7 6 -0.000000857 -0.000000029 -0.000002774 8 1 -0.000001388 -0.000000070 -0.000001905 9 6 -0.000006071 0.000000719 -0.000001341 10 1 -0.000008836 -0.000000108 0.000000890 11 6 -0.000006049 0.000000473 -0.000000193 12 1 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File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:09:55 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------- ENDO_PART_2_631G ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3929442873,0.7867125056,-0.5135860099 H,0,-3.3392592219,1.150320727,-0.0917806174 H,0,-2.3494038266,1.1870506721,-1.5319727555 C,0,-2.3969694227,-0.7714964367,-0.5203310704 H,0,-2.3555184521,-1.163218817,-1.5421500714 H,0,-3.3451414591,-1.1338482495,-0.1016272627 C,0,-1.278697965,1.3666170385,0.3335402635 H,0,-1.1252231308,2.44120416,0.2676531378 C,0,-0.8683881614,0.6965410364,1.4816755616 H,0,-0.337133538,1.2314821199,2.2642741263 C,0,-0.8719956167,-0.7065118809,1.4755817619 H,0,-0.3435144204,-1.250953546,2.2534919752 C,0,-1.2857221646,-1.3644672723,0.3216772571 H,0,-1.1377938016,-2.4392198699,0.2464628761 C,0,1.5234905809,1.1381930627,-0.25746571 C,0,0.3703220407,0.6998807649,-1.0741658641 C,0,0.3667200187,-0.6940803146,-1.0801985293 C,0,1.5175964677,-1.1453968991,-0.2673511555 O,0,2.0991089141,-0.0075532984,0.3047258168 H,0,-0.0278996386,1.3502627238,-1.8412524168 H,0,-0.0348296336,-1.3357260934,-1.8528881521 O,0,1.9611243689,2.2367132653,-0.0432480331 O,0,1.9495416994,-2.2479781784,-0.0626623881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.8209 calculate D2E/DX2 analytically ! ! R6 R(1,20) 2.7701 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.8007 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0951 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.098 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.8209 calculate D2E/DX2 analytically ! ! R12 R(4,21) 2.7702 calculate D2E/DX2 analytically ! ! R13 R(5,17) 2.8007 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3912 calculate D2E/DX2 analytically ! ! R16 R(7,15) 2.8729 calculate D2E/DX2 analytically ! ! R17 R(7,16) 2.2684 calculate D2E/DX2 analytically ! ! R18 R(7,20) 2.5089 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.9982 calculate D2E/DX2 analytically ! ! R20 R(8,16) 2.6588 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.0867 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4031 calculate D2E/DX2 analytically ! ! R23 R(9,15) 2.9901 calculate D2E/DX2 analytically ! ! R24 R(9,16) 2.8402 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0867 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.3912 calculate D2E/DX2 analytically ! ! R27 R(11,17) 2.8402 calculate D2E/DX2 analytically ! ! R28 R(11,18) 2.9901 calculate D2E/DX2 analytically ! ! R29 R(13,14) 1.0875 calculate D2E/DX2 analytically ! ! R30 R(13,17) 2.2683 calculate D2E/DX2 analytically ! ! R31 R(13,18) 2.8729 calculate D2E/DX2 analytically ! ! R32 R(13,21) 2.5088 calculate D2E/DX2 analytically ! ! R33 R(14,17) 2.6588 calculate D2E/DX2 analytically ! ! R34 R(14,18) 2.9982 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4795 calculate D2E/DX2 analytically ! ! R36 R(15,19) 1.4 calculate D2E/DX2 analytically ! ! R37 R(15,22) 1.2017 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R39 R(16,20) 1.0817 calculate D2E/DX2 analytically ! ! R40 R(17,18) 1.4795 calculate D2E/DX2 analytically ! ! R41 R(17,21) 1.0817 calculate D2E/DX2 analytically ! ! R42 R(18,19) 1.4 calculate D2E/DX2 analytically ! ! R43 R(18,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.6907 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.3041 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 106.9951 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 158.5548 calculate D2E/DX2 analytically ! ! A5 A(2,1,20) 148.4903 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 111.2009 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 110.5358 calculate D2E/DX2 analytically ! ! A8 A(3,1,20) 56.3574 calculate D2E/DX2 analytically ! ! A9 A(4,1,7) 112.7724 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 88.3318 calculate D2E/DX2 analytically ! ! A11 A(4,1,20) 101.7455 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 111.2007 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 109.3041 calculate D2E/DX2 analytically ! ! A14 A(1,4,13) 112.7726 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 88.3316 calculate D2E/DX2 analytically ! ! A16 A(1,4,21) 101.7451 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 105.6909 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 110.5361 calculate D2E/DX2 analytically ! ! A19 A(5,4,21) 56.3598 calculate D2E/DX2 analytically ! ! A20 A(6,4,13) 106.9947 calculate D2E/DX2 analytically ! ! A21 A(6,4,17) 158.5536 calculate D2E/DX2 analytically ! ! A22 A(6,4,21) 148.4911 calculate D2E/DX2 analytically ! ! A23 A(1,7,8) 116.6238 calculate D2E/DX2 analytically ! ! A24 A(1,7,9) 119.6021 calculate D2E/DX2 analytically ! ! A25 A(1,7,15) 124.8811 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 118.9666 calculate D2E/DX2 analytically ! ! A27 A(8,7,20) 83.3135 calculate D2E/DX2 analytically ! ! A28 A(9,7,20) 124.4155 calculate D2E/DX2 analytically ! ! A29 A(15,7,20) 48.3091 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.0938 calculate D2E/DX2 analytically ! ! A31 A(7,9,11) 118.5084 calculate D2E/DX2 analytically ! ! A32 A(10,9,11) 119.7789 calculate D2E/DX2 analytically ! ! A33 A(10,9,15) 87.4263 calculate D2E/DX2 analytically ! ! A34 A(10,9,16) 115.7394 calculate D2E/DX2 analytically ! ! A35 A(11,9,15) 98.4666 calculate D2E/DX2 analytically ! ! A36 A(11,9,16) 89.9077 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.7788 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.5083 calculate D2E/DX2 analytically ! ! A39 A(9,11,17) 89.9089 calculate D2E/DX2 analytically ! ! A40 A(9,11,18) 98.4679 calculate D2E/DX2 analytically ! ! A41 A(12,11,13) 120.0941 calculate D2E/DX2 analytically ! ! A42 A(12,11,17) 115.7388 calculate D2E/DX2 analytically ! ! A43 A(12,11,18) 87.4254 calculate D2E/DX2 analytically ! ! A44 A(4,13,11) 119.6014 calculate D2E/DX2 analytically ! ! A45 A(4,13,14) 116.6237 calculate D2E/DX2 analytically ! ! A46 A(4,13,18) 124.8832 calculate D2E/DX2 analytically ! ! A47 A(11,13,14) 118.9665 calculate D2E/DX2 analytically ! ! A48 A(11,13,21) 124.4165 calculate D2E/DX2 analytically ! ! A49 A(14,13,21) 83.3128 calculate D2E/DX2 analytically ! ! A50 A(18,13,21) 48.3098 calculate D2E/DX2 analytically ! ! A51 A(7,15,19) 112.5494 calculate D2E/DX2 analytically ! ! A52 A(7,15,22) 104.2322 calculate D2E/DX2 analytically ! ! A53 A(8,15,9) 41.8958 calculate D2E/DX2 analytically ! ! A54 A(8,15,19) 130.4319 calculate D2E/DX2 analytically ! ! A55 A(8,15,22) 83.8707 calculate D2E/DX2 analytically ! ! A56 A(9,15,19) 88.5362 calculate D2E/DX2 analytically ! ! A57 A(9,15,22) 108.8232 calculate D2E/DX2 analytically ! ! A58 A(16,15,19) 107.438 calculate D2E/DX2 analytically ! ! A59 A(16,15,22) 130.7726 calculate D2E/DX2 analytically ! ! A60 A(19,15,22) 121.7876 calculate D2E/DX2 analytically ! ! A61 A(1,16,8) 47.8215 calculate D2E/DX2 analytically ! ! A62 A(1,16,9) 52.6979 calculate D2E/DX2 analytically ! ! A63 A(1,16,15) 130.1426 calculate D2E/DX2 analytically ! ! A64 A(1,16,17) 91.6681 calculate D2E/DX2 analytically ! ! A65 A(3,16,7) 49.0319 calculate D2E/DX2 analytically ! ! A66 A(3,16,8) 54.7144 calculate D2E/DX2 analytically ! ! A67 A(3,16,9) 73.9649 calculate D2E/DX2 analytically ! ! A68 A(3,16,15) 142.7121 calculate D2E/DX2 analytically ! ! A69 A(3,16,17) 99.8301 calculate D2E/DX2 analytically ! ! A70 A(3,16,20) 54.6881 calculate D2E/DX2 analytically ! ! A71 A(7,16,17) 107.1415 calculate D2E/DX2 analytically ! ! A72 A(8,16,9) 45.6781 calculate D2E/DX2 analytically ! ! A73 A(8,16,17) 130.9686 calculate D2E/DX2 analytically ! ! A74 A(8,16,20) 75.9377 calculate D2E/DX2 analytically ! ! A75 A(9,16,17) 90.0912 calculate D2E/DX2 analytically ! ! A76 A(9,16,20) 118.5752 calculate D2E/DX2 analytically ! ! A77 A(15,16,17) 107.497 calculate D2E/DX2 analytically ! ! A78 A(15,16,20) 120.0192 calculate D2E/DX2 analytically ! ! A79 A(17,16,20) 126.6732 calculate D2E/DX2 analytically ! ! A80 A(4,17,11) 52.698 calculate D2E/DX2 analytically ! ! A81 A(4,17,14) 47.8219 calculate D2E/DX2 analytically ! ! A82 A(4,17,16) 91.6685 calculate D2E/DX2 analytically ! ! A83 A(4,17,18) 130.1428 calculate D2E/DX2 analytically ! ! A84 A(5,17,11) 73.9648 calculate D2E/DX2 analytically ! ! A85 A(5,17,13) 49.0316 calculate D2E/DX2 analytically ! ! A86 A(5,17,14) 54.7143 calculate D2E/DX2 analytically ! ! A87 A(5,17,16) 99.8302 calculate D2E/DX2 analytically ! ! A88 A(5,17,18) 142.7123 calculate D2E/DX2 analytically ! ! A89 A(5,17,21) 54.6887 calculate D2E/DX2 analytically ! ! A90 A(11,17,14) 45.6787 calculate D2E/DX2 analytically ! ! A91 A(11,17,16) 90.0922 calculate D2E/DX2 analytically ! ! A92 A(11,17,21) 118.5755 calculate D2E/DX2 analytically ! ! A93 A(13,17,16) 107.1425 calculate D2E/DX2 analytically ! ! A94 A(14,17,16) 130.97 calculate D2E/DX2 analytically ! ! A95 A(14,17,21) 75.9373 calculate D2E/DX2 analytically ! ! A96 A(16,17,18) 107.4969 calculate D2E/DX2 analytically ! ! A97 A(16,17,21) 126.6728 calculate D2E/DX2 analytically ! ! A98 A(18,17,21) 120.0192 calculate D2E/DX2 analytically ! ! A99 A(11,18,14) 41.8962 calculate D2E/DX2 analytically ! ! A100 A(11,18,19) 88.5368 calculate D2E/DX2 analytically ! ! A101 A(11,18,23) 108.8224 calculate D2E/DX2 analytically ! ! A102 A(13,18,19) 112.55 calculate D2E/DX2 analytically ! ! A103 A(13,18,23) 104.2318 calculate D2E/DX2 analytically ! ! A104 A(14,18,19) 130.4329 calculate D2E/DX2 analytically ! ! A105 A(14,18,23) 83.8702 calculate D2E/DX2 analytically ! ! A106 A(17,18,19) 107.438 calculate D2E/DX2 analytically ! ! A107 A(17,18,23) 130.7724 calculate D2E/DX2 analytically ! ! A108 A(19,18,23) 121.7878 calculate D2E/DX2 analytically ! ! A109 A(15,19,18) 109.2841 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 116.3076 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0025 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -118.8789 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,17) -167.536 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,21) 174.555 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.0024 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -116.3125 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,13) 124.8111 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,17) 76.154 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,21) 58.245 calculate D2E/DX2 analytically ! ! D11 D(7,1,4,5) -124.8156 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,6) 118.8743 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,13) -0.0021 calculate D2E/DX2 analytically ! ! D14 D(7,1,4,17) -48.6592 calculate D2E/DX2 analytically ! ! D15 D(7,1,4,21) -66.5682 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,5) -76.1564 calculate D2E/DX2 analytically ! ! D17 D(16,1,4,6) 167.5336 calculate D2E/DX2 analytically ! ! D18 D(16,1,4,13) 48.6572 calculate D2E/DX2 analytically ! ! D19 D(16,1,4,17) 0.0 calculate D2E/DX2 analytically ! ! D20 D(16,1,4,21) -17.9089 calculate D2E/DX2 analytically ! ! D21 D(20,1,4,5) -58.2475 calculate D2E/DX2 analytically ! ! D22 D(20,1,4,6) -174.5575 calculate D2E/DX2 analytically ! ! D23 D(20,1,4,13) 66.566 calculate D2E/DX2 analytically ! ! D24 D(20,1,4,17) 17.9089 calculate D2E/DX2 analytically ! ! D25 D(20,1,4,21) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,1,7,8) -68.5023 calculate D2E/DX2 analytically ! ! D27 D(2,1,7,9) 86.7088 calculate D2E/DX2 analytically ! ! D28 D(2,1,7,15) -173.0915 calculate D2E/DX2 analytically ! ! D29 D(3,1,7,8) 46.11 calculate D2E/DX2 analytically ! ! D30 D(3,1,7,9) -158.679 calculate D2E/DX2 analytically ! ! D31 D(3,1,7,15) -58.4793 calculate D2E/DX2 analytically ! ! D32 D(4,1,7,8) 171.2854 calculate D2E/DX2 analytically ! ! D33 D(4,1,7,9) -33.5036 calculate D2E/DX2 analytically ! ! D34 D(4,1,7,15) 66.6961 calculate D2E/DX2 analytically ! ! D35 D(2,1,16,8) -3.0316 calculate D2E/DX2 analytically ! ! D36 D(2,1,16,9) 57.2995 calculate D2E/DX2 analytically ! ! D37 D(2,1,16,15) 31.4327 calculate D2E/DX2 analytically ! ! D38 D(2,1,16,17) 146.1429 calculate D2E/DX2 analytically ! ! D39 D(4,1,16,8) -149.1745 calculate D2E/DX2 analytically ! ! D40 D(4,1,16,9) -88.8434 calculate D2E/DX2 analytically ! ! D41 D(4,1,16,15) -114.7103 calculate D2E/DX2 analytically ! ! D42 D(4,1,16,17) 0.0 calculate D2E/DX2 analytically ! ! D43 D(1,4,13,11) 33.5068 calculate D2E/DX2 analytically ! ! D44 D(1,4,13,14) -171.2842 calculate D2E/DX2 analytically ! ! D45 D(1,4,13,18) -66.6938 calculate D2E/DX2 analytically ! ! D46 D(5,4,13,11) 158.6823 calculate D2E/DX2 analytically ! ! D47 D(5,4,13,14) -46.1088 calculate D2E/DX2 analytically ! ! D48 D(5,4,13,18) 58.4817 calculate D2E/DX2 analytically ! ! D49 D(6,4,13,11) -86.7053 calculate D2E/DX2 analytically ! ! D50 D(6,4,13,14) 68.5036 calculate D2E/DX2 analytically ! ! D51 D(6,4,13,18) 173.0941 calculate D2E/DX2 analytically ! ! D52 D(1,4,17,11) 88.8444 calculate D2E/DX2 analytically ! ! D53 D(1,4,17,14) 149.1761 calculate D2E/DX2 analytically ! ! D54 D(1,4,17,16) 0.0 calculate D2E/DX2 analytically ! ! D55 D(1,4,17,18) 114.7104 calculate D2E/DX2 analytically ! ! D56 D(6,4,17,11) -57.293 calculate D2E/DX2 analytically ! ! D57 D(6,4,17,14) 3.0387 calculate D2E/DX2 analytically ! ! D58 D(6,4,17,16) -146.1374 calculate D2E/DX2 analytically ! ! D59 D(6,4,17,18) -31.4269 calculate D2E/DX2 analytically ! ! D60 D(1,7,9,10) -159.1369 calculate D2E/DX2 analytically ! ! D61 D(1,7,9,11) 35.3948 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,10) -4.5038 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,11) -169.9721 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,10) 98.083 calculate D2E/DX2 analytically ! ! D65 D(20,7,9,11) -67.3853 calculate D2E/DX2 analytically ! ! D66 D(1,7,15,19) -89.573 calculate D2E/DX2 analytically ! ! D67 D(1,7,15,22) 136.4989 calculate D2E/DX2 analytically ! ! D68 D(20,7,15,19) -124.7226 calculate D2E/DX2 analytically ! ! D69 D(20,7,15,22) 101.3494 calculate D2E/DX2 analytically ! ! D70 D(16,7,20,1) 115.4464 calculate D2E/DX2 analytically ! ! D71 D(7,8,15,16) 53.3591 calculate D2E/DX2 analytically ! ! D72 D(7,9,11,12) 165.5151 calculate D2E/DX2 analytically ! ! D73 D(7,9,11,13) -0.0001 calculate D2E/DX2 analytically ! ! D74 D(7,9,11,17) 45.5529 calculate D2E/DX2 analytically ! ! D75 D(7,9,11,18) 73.6317 calculate D2E/DX2 analytically ! ! D76 D(10,9,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(10,9,11,13) -165.5153 calculate D2E/DX2 analytically ! ! D78 D(10,9,11,17) -119.9624 calculate D2E/DX2 analytically ! ! D79 D(10,9,11,18) -91.8835 calculate D2E/DX2 analytically ! ! D80 D(15,9,11,12) 91.8836 calculate D2E/DX2 analytically ! ! D81 D(15,9,11,13) -73.6315 calculate D2E/DX2 analytically ! ! D82 D(15,9,11,17) -28.0786 calculate D2E/DX2 analytically ! ! D83 D(15,9,11,18) 0.0003 calculate D2E/DX2 analytically ! ! D84 D(16,9,11,12) 119.9621 calculate D2E/DX2 analytically ! ! D85 D(16,9,11,13) -45.5531 calculate D2E/DX2 analytically ! ! D86 D(16,9,11,17) -0.0001 calculate D2E/DX2 analytically ! ! D87 D(16,9,11,18) 28.0787 calculate D2E/DX2 analytically ! ! D88 D(10,9,15,8) -95.0217 calculate D2E/DX2 analytically ! ! D89 D(10,9,15,19) 84.9172 calculate D2E/DX2 analytically ! ! D90 D(10,9,15,22) -38.3132 calculate D2E/DX2 analytically ! ! D91 D(11,9,15,8) 145.2464 calculate D2E/DX2 analytically ! ! D92 D(11,9,15,19) -34.8147 calculate D2E/DX2 analytically ! ! D93 D(11,9,15,22) -158.0451 calculate D2E/DX2 analytically ! ! D94 D(10,9,16,1) -144.5649 calculate D2E/DX2 analytically ! ! D95 D(10,9,16,3) -136.3869 calculate D2E/DX2 analytically ! ! D96 D(10,9,16,8) -80.403 calculate D2E/DX2 analytically ! ! D97 D(10,9,16,17) 123.4074 calculate D2E/DX2 analytically ! ! D98 D(10,9,16,20) -103.6739 calculate D2E/DX2 analytically ! ! D99 D(11,9,16,1) 92.028 calculate D2E/DX2 analytically ! ! D100 D(11,9,16,3) 100.2059 calculate D2E/DX2 analytically ! ! D101 D(11,9,16,8) 156.1899 calculate D2E/DX2 analytically ! ! D102 D(11,9,16,17) 0.0003 calculate D2E/DX2 analytically ! ! D103 D(11,9,16,20) 132.919 calculate D2E/DX2 analytically ! ! D104 D(9,11,13,4) -35.3957 calculate D2E/DX2 analytically ! ! D105 D(9,11,13,14) 169.9734 calculate D2E/DX2 analytically ! ! D106 D(9,11,13,21) 67.387 calculate D2E/DX2 analytically ! ! D107 D(12,11,13,4) 159.1361 calculate D2E/DX2 analytically ! ! D108 D(12,11,13,14) 4.5052 calculate D2E/DX2 analytically ! ! D109 D(12,11,13,21) -98.0812 calculate D2E/DX2 analytically ! ! D110 D(9,11,17,4) -92.0271 calculate D2E/DX2 analytically ! ! D111 D(9,11,17,5) -100.2052 calculate D2E/DX2 analytically ! ! D112 D(9,11,17,14) -156.1892 calculate D2E/DX2 analytically ! ! D113 D(9,11,17,16) 0.0003 calculate D2E/DX2 analytically ! ! D114 D(9,11,17,21) -132.9188 calculate D2E/DX2 analytically ! ! D115 D(12,11,17,4) 144.5654 calculate D2E/DX2 analytically ! ! D116 D(12,11,17,5) 136.3873 calculate D2E/DX2 analytically ! ! D117 D(12,11,17,14) 80.4033 calculate D2E/DX2 analytically ! ! D118 D(12,11,17,16) -123.4072 calculate D2E/DX2 analytically ! ! D119 D(12,11,17,21) 103.6737 calculate D2E/DX2 analytically ! ! D120 D(9,11,18,14) -145.246 calculate D2E/DX2 analytically ! ! D121 D(9,11,18,19) 34.8141 calculate D2E/DX2 analytically ! ! D122 D(9,11,18,23) 158.0449 calculate D2E/DX2 analytically ! ! D123 D(12,11,18,14) 95.0223 calculate D2E/DX2 analytically ! ! D124 D(12,11,18,19) -84.9175 calculate D2E/DX2 analytically ! ! D125 D(12,11,18,23) 38.3132 calculate D2E/DX2 analytically ! ! D126 D(4,13,18,19) 89.5713 calculate D2E/DX2 analytically ! ! D127 D(4,13,18,23) -136.5003 calculate D2E/DX2 analytically ! ! D128 D(21,13,18,19) 124.7221 calculate D2E/DX2 analytically ! ! D129 D(21,13,18,23) -101.3494 calculate D2E/DX2 analytically ! ! D130 D(17,13,21,4) -115.4462 calculate D2E/DX2 analytically ! ! D131 D(13,14,17,18) 114.6011 calculate D2E/DX2 analytically ! ! D132 D(19,15,16,1) 102.2657 calculate D2E/DX2 analytically ! ! D133 D(19,15,16,3) 129.6529 calculate D2E/DX2 analytically ! ! D134 D(19,15,16,17) -5.5398 calculate D2E/DX2 analytically ! ! D135 D(19,15,16,20) -160.4154 calculate D2E/DX2 analytically ! ! D136 D(22,15,16,1) -77.241 calculate D2E/DX2 analytically ! ! D137 D(22,15,16,3) -49.8539 calculate D2E/DX2 analytically ! ! D138 D(22,15,16,17) 174.9535 calculate D2E/DX2 analytically ! ! D139 D(22,15,16,20) 20.0778 calculate D2E/DX2 analytically ! ! D140 D(7,15,19,18) 63.9303 calculate D2E/DX2 analytically ! ! D141 D(8,15,19,18) 77.4312 calculate D2E/DX2 analytically ! ! D142 D(9,15,19,18) 77.3776 calculate D2E/DX2 analytically ! ! D143 D(16,15,19,18) 9.1551 calculate D2E/DX2 analytically ! ! D144 D(22,15,19,18) -171.2843 calculate D2E/DX2 analytically ! ! D145 D(1,16,17,4) 0.0 calculate D2E/DX2 analytically ! ! D146 D(1,16,17,5) 21.0531 calculate D2E/DX2 analytically ! ! D147 D(1,16,17,11) -52.6828 calculate D2E/DX2 analytically ! ! D148 D(1,16,17,13) -28.9384 calculate D2E/DX2 analytically ! ! D149 D(1,16,17,14) -30.1924 calculate D2E/DX2 analytically ! ! D150 D(1,16,17,18) -133.2701 calculate D2E/DX2 analytically ! ! D151 D(1,16,17,21) 74.0125 calculate D2E/DX2 analytically ! ! D152 D(3,16,17,4) -21.0531 calculate D2E/DX2 analytically ! ! D153 D(3,16,17,5) 0.0 calculate D2E/DX2 analytically ! ! D154 D(3,16,17,11) -73.7359 calculate D2E/DX2 analytically ! ! D155 D(3,16,17,13) -49.9915 calculate D2E/DX2 analytically ! ! D156 D(3,16,17,14) -51.2455 calculate D2E/DX2 analytically ! ! D157 D(3,16,17,18) -154.3232 calculate D2E/DX2 analytically ! ! D158 D(3,16,17,21) 52.9593 calculate D2E/DX2 analytically ! ! D159 D(7,16,17,4) 28.9387 calculate D2E/DX2 analytically ! ! D160 D(7,16,17,5) 49.9918 calculate D2E/DX2 analytically ! ! D161 D(7,16,17,11) -23.7441 calculate D2E/DX2 analytically ! ! D162 D(7,16,17,13) 0.0003 calculate D2E/DX2 analytically ! ! D163 D(7,16,17,14) -1.2537 calculate D2E/DX2 analytically ! ! D164 D(7,16,17,18) -104.3314 calculate D2E/DX2 analytically ! ! D165 D(7,16,17,21) 102.9512 calculate D2E/DX2 analytically ! ! D166 D(8,16,17,4) 30.1931 calculate D2E/DX2 analytically ! ! D167 D(8,16,17,5) 51.2462 calculate D2E/DX2 analytically ! ! D168 D(8,16,17,11) -22.4897 calculate D2E/DX2 analytically ! ! D169 D(8,16,17,13) 1.2547 calculate D2E/DX2 analytically ! ! D170 D(8,16,17,14) 0.0007 calculate D2E/DX2 analytically ! ! D171 D(8,16,17,18) -103.077 calculate D2E/DX2 analytically ! ! D172 D(8,16,17,21) 104.2056 calculate D2E/DX2 analytically ! ! D173 D(9,16,17,4) 52.6827 calculate D2E/DX2 analytically ! ! D174 D(9,16,17,5) 73.7358 calculate D2E/DX2 analytically ! ! D175 D(9,16,17,11) -0.0001 calculate D2E/DX2 analytically ! ! D176 D(9,16,17,13) 23.7443 calculate D2E/DX2 analytically ! ! D177 D(9,16,17,14) 22.4903 calculate D2E/DX2 analytically ! ! D178 D(9,16,17,18) -80.5874 calculate D2E/DX2 analytically ! ! D179 D(9,16,17,21) 126.6951 calculate D2E/DX2 analytically ! ! D180 D(15,16,17,4) 133.2699 calculate D2E/DX2 analytically ! ! D181 D(15,16,17,5) 154.3229 calculate D2E/DX2 analytically ! ! D182 D(15,16,17,11) 80.587 calculate D2E/DX2 analytically ! ! D183 D(15,16,17,13) 104.3314 calculate D2E/DX2 analytically ! ! D184 D(15,16,17,14) 103.0774 calculate D2E/DX2 analytically ! ! D185 D(15,16,17,18) -0.0002 calculate D2E/DX2 analytically ! ! D186 D(15,16,17,21) -152.7177 calculate D2E/DX2 analytically ! ! D187 D(20,16,17,4) -74.0115 calculate D2E/DX2 analytically ! ! D188 D(20,16,17,5) -52.9584 calculate D2E/DX2 analytically ! ! D189 D(20,16,17,11) -126.6943 calculate D2E/DX2 analytically ! ! D190 D(20,16,17,13) -102.9499 calculate D2E/DX2 analytically ! ! D191 D(20,16,17,14) -104.2039 calculate D2E/DX2 analytically ! ! D192 D(20,16,17,18) 152.7184 calculate D2E/DX2 analytically ! ! D193 D(20,16,17,21) 0.001 calculate D2E/DX2 analytically ! ! D194 D(4,17,18,19) -102.2658 calculate D2E/DX2 analytically ! ! D195 D(4,17,18,23) 77.2405 calculate D2E/DX2 analytically ! ! D196 D(5,17,18,19) -129.6527 calculate D2E/DX2 analytically ! ! D197 D(5,17,18,23) 49.8536 calculate D2E/DX2 analytically ! ! D198 D(16,17,18,19) 5.5402 calculate D2E/DX2 analytically ! ! D199 D(16,17,18,23) -174.9535 calculate D2E/DX2 analytically ! ! D200 D(21,17,18,19) 160.4146 calculate D2E/DX2 analytically ! ! D201 D(21,17,18,23) -20.0791 calculate D2E/DX2 analytically ! ! D202 D(11,18,19,15) -77.3778 calculate D2E/DX2 analytically ! ! D203 D(13,18,19,15) -63.9299 calculate D2E/DX2 analytically ! ! D204 D(14,18,19,15) -77.4305 calculate D2E/DX2 analytically ! ! D205 D(17,18,19,15) -9.1553 calculate D2E/DX2 analytically ! ! D206 D(23,18,19,15) 171.2846 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 -2.392944 0.786713 -0.513586 2 1 0 -3.339259 1.150321 -0.091781 3 1 0 -2.349404 1.187051 -1.531973 4 6 0 -2.396969 -0.771496 -0.520331 5 1 0 -2.355518 -1.163219 -1.542150 6 1 0 -3.345141 -1.133848 -0.101627 7 6 0 -1.278698 1.366617 0.333540 8 1 0 -1.125223 2.441204 0.267653 9 6 0 -0.868388 0.696541 1.481676 10 1 0 -0.337134 1.231482 2.264274 11 6 0 -0.871996 -0.706512 1.475582 12 1 0 -0.343514 -1.250954 2.253492 13 6 0 -1.285722 -1.364467 0.321677 14 1 0 -1.137794 -2.439220 0.246463 15 6 0 1.523491 1.138193 -0.257466 16 6 0 0.370322 0.699881 -1.074166 17 6 0 0.366720 -0.694080 -1.080199 18 6 0 1.517596 -1.145397 -0.267351 19 8 0 2.099109 -0.007553 0.304726 20 1 0 -0.027900 1.350263 -1.841252 21 1 0 -0.034830 -1.335726 -1.852888 22 8 0 1.961124 2.236713 -0.043248 23 8 0 1.949542 -2.247978 -0.062662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098018 0.000000 3 H 1.095116 1.747946 0.000000 4 C 1.558229 2.182876 2.204901 0.000000 5 H 2.204898 2.902375 2.350299 1.095116 0.000000 6 H 2.182875 2.284198 2.902405 1.098017 1.747948 7 C 1.515077 2.115087 2.158424 2.559523 3.328337 8 H 2.225937 2.587958 2.512006 3.543967 4.216738 9 C 2.512662 2.964268 3.393536 2.915429 3.848868 10 H 3.484349 3.817111 4.296824 4.001109 4.929233 11 C 2.915440 3.462924 3.848857 2.512655 3.393542 12 H 4.001121 4.498990 4.929219 3.484344 4.296831 13 C 2.559527 3.272938 3.328315 1.515079 2.158429 14 H 3.543969 4.224412 4.216713 2.225937 2.512005 15 C 3.940507 4.865587 4.077507 4.368755 4.689736 16 C 2.820892 3.863803 2.800684 3.182701 3.334720 17 C 3.182694 4.255945 3.334679 2.820891 2.800727 18 C 4.368754 5.374960 4.689698 3.940511 4.077554 19 O 4.634548 5.574382 4.958811 4.634549 4.958853 20 H 2.770149 3.750431 2.347695 3.443717 3.438730 21 H 3.443716 4.494573 3.438698 2.770157 2.347746 22 O 4.613202 5.410792 4.679610 5.316946 5.695582 23 O 5.316941 6.286549 5.695545 4.613200 4.679651 6 7 8 9 10 6 H 0.000000 7 C 3.272902 0.000000 8 H 4.224382 1.087489 0.000000 9 C 3.462872 1.391248 2.140949 0.000000 10 H 4.498932 2.152333 2.463942 1.086671 0.000000 11 C 2.964229 2.401568 3.381025 1.403071 2.159614 12 H 3.817075 3.378233 4.264581 2.159613 2.482467 13 C 2.115084 2.731119 3.809437 2.401566 3.378233 14 H 2.587962 3.809440 4.880486 3.381024 4.264583 15 C 5.374945 2.872930 2.998211 2.990109 3.135251 16 C 4.255944 2.268356 2.658823 2.840201 3.453733 17 C 3.863795 2.992078 3.724595 3.165836 3.922843 18 C 4.865575 3.806645 4.487141 3.484932 3.936839 19 O 5.574363 3.646746 4.048963 3.269097 3.363081 20 H 4.494574 2.508882 2.615675 3.489359 4.118869 21 H 3.750444 3.691928 4.466638 3.993025 4.861375 22 O 6.286537 3.375720 3.108700 3.564220 3.408392 23 O 5.410774 4.862490 5.617092 4.358429 4.769713 11 12 13 14 15 11 C 0.000000 12 H 1.086671 0.000000 13 C 1.391248 2.152336 0.000000 14 H 2.140948 2.463944 1.087489 0.000000 15 C 3.484931 3.936831 3.806625 4.487122 0.000000 16 C 3.165834 3.922834 2.992055 3.724571 1.479498 17 C 2.840173 3.453698 2.268312 2.658779 2.317808 18 C 2.990081 3.135207 2.872898 2.998179 2.283619 19 O 3.269084 3.363056 3.646722 4.048943 1.400047 20 H 3.993020 4.861365 3.691902 4.466609 2.227143 21 H 3.489337 4.118838 2.508843 2.615627 3.330767 22 O 4.358439 4.769716 4.862477 5.617079 1.201732 23 O 3.564181 3.408333 3.375684 3.108661 3.418424 16 17 18 19 20 16 C 0.000000 17 C 1.393979 0.000000 18 C 2.317809 1.479501 0.000000 19 O 2.321747 2.321746 1.400042 0.000000 20 H 1.081665 2.216814 3.330772 3.312560 0.000000 21 H 2.216811 1.081666 2.227146 3.312557 2.686023 22 O 2.440348 3.493844 3.418422 2.275271 2.823974 23 O 3.493844 2.440349 1.201732 2.275269 4.474483 21 22 23 21 H 0.000000 22 O 4.474478 0.000000 23 O 2.823976 4.484748 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 2.397430 -0.779116 -0.580001 2 1 0 3.357005 -1.142103 -0.188722 3 1 0 2.323966 -1.175152 -1.598351 4 6 0 2.397432 0.779112 -0.579999 5 1 0 2.324012 1.175147 -1.598353 6 1 0 3.356991 1.142095 -0.188678 7 6 0 1.310846 -1.365558 0.297995 8 1 0 1.158073 -2.440243 0.232062 9 6 0 0.933949 -0.701521 1.460997 10 1 0 0.428016 -1.241216 2.256997 11 6 0 0.933933 0.701549 1.460979 12 1 0 0.427986 1.241251 2.256964 13 6 0 1.310817 1.365561 0.297958 14 1 0 1.158041 2.440243 0.232004 15 6 0 -1.508548 -1.141814 -0.206666 16 6 0 -0.381789 -0.696993 -1.056055 17 6 0 -0.381786 0.696985 -1.056052 18 6 0 -1.508551 1.141805 -0.206664 19 8 0 -2.069634 -0.000002 0.377782 20 1 0 -0.005452 -1.343018 -1.837735 21 1 0 -0.005458 1.343005 -1.837740 22 8 0 -1.936783 -2.242377 0.015895 23 8 0 -1.936780 2.242371 0.015899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240541 0.8477437 0.6467141 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3694037230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. SCF Done: E(RB3LYP) = -612.683396768 A.U. after 1 cycles Convg = 0.3602D-08 -V/T = 2.0092 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422507. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.87D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 66 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.39D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.59D-15 1.09D-08. Inverted reduced A of dimension 418 with in-core refinement. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14544 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48969 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01825 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45561 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61788 Alpha virt. eigenvalues -- 0.62011 0.63279 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94390 0.97258 0.99762 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14948 1.15945 1.18250 1.19679 1.23766 Alpha virt. eigenvalues -- 1.24276 1.31787 1.35072 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38494 1.40377 1.43687 1.45295 1.48598 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52384 1.61584 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71425 1.72024 1.73008 1.76304 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79645 1.80456 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85991 1.86527 1.89842 Alpha virt. eigenvalues -- 1.92884 1.95318 1.96029 1.98630 2.01078 Alpha virt. eigenvalues -- 2.04059 2.05344 2.07178 2.08685 2.08814 Alpha virt. eigenvalues -- 2.13517 2.14459 2.22479 2.22562 2.26000 Alpha virt. eigenvalues -- 2.26700 2.29474 2.29540 2.31464 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41450 2.42271 2.46731 Alpha virt. eigenvalues -- 2.52135 2.57991 2.58156 2.62351 2.64350 Alpha virt. eigenvalues -- 2.65796 2.67078 2.67365 2.69212 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83419 2.89749 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03256 3.08486 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03891 4.09581 4.10947 4.17762 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40755 4.41730 4.50918 4.54858 Alpha virt. eigenvalues -- 4.55468 4.74085 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061507 0.375138 0.364448 0.327556 -0.029469 -0.032128 2 H 0.375138 0.570711 -0.037924 -0.032128 0.004233 -0.011444 3 H 0.364448 -0.037924 0.587031 -0.029468 -0.009550 0.004233 4 C 0.327556 -0.032128 -0.029468 5.061507 0.364448 0.375139 5 H -0.029469 0.004233 -0.009550 0.364448 0.587030 -0.037924 6 H -0.032128 -0.011444 0.004233 0.375139 -0.037924 0.570711 7 C 0.372818 -0.035599 -0.033835 -0.031955 0.001401 0.001682 8 H -0.045641 -0.000719 -0.001301 0.004711 -0.000143 -0.000094 9 C -0.031222 -0.005806 0.003594 -0.028368 0.000743 0.001668 10 H 0.005056 -0.000088 -0.000151 -0.000087 0.000012 -0.000002 11 C -0.028368 0.001668 0.000743 -0.031222 0.003594 -0.005806 12 H -0.000087 -0.000002 0.000012 0.005056 -0.000151 -0.000088 13 C -0.031954 0.001682 0.001400 0.372818 -0.033834 -0.035599 14 H 0.004711 -0.000094 -0.000143 -0.045640 -0.001301 -0.000718 15 C 0.000742 -0.000028 0.000255 0.000133 -0.000019 0.000002 16 C -0.012748 0.002101 -0.005208 -0.010361 0.001199 0.000187 17 C -0.010361 0.000187 0.001199 -0.012749 -0.005207 0.002101 18 C 0.000133 0.000002 -0.000019 0.000742 0.000255 -0.000028 19 O -0.000007 0.000000 0.000000 -0.000007 0.000000 0.000000 20 H -0.003140 0.000061 0.004557 -0.000388 -0.000242 0.000014 21 H -0.000388 0.000014 -0.000242 -0.003140 0.004557 0.000061 22 O 0.000089 -0.000001 0.000004 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 7 8 9 10 11 12 1 C 0.372818 -0.045641 -0.031222 0.005056 -0.028368 -0.000087 2 H -0.035599 -0.000719 -0.005806 -0.000088 0.001668 -0.000002 3 H -0.033835 -0.001301 0.003594 -0.000151 0.000743 0.000012 4 C -0.031955 0.004711 -0.028368 -0.000087 -0.031222 0.005056 5 H 0.001401 -0.000143 0.000743 0.000012 0.003594 -0.000151 6 H 0.001682 -0.000094 0.001668 -0.000002 -0.005806 -0.000088 7 C 4.989201 0.364727 0.546452 -0.047015 -0.042801 0.005500 8 H 0.364727 0.559471 -0.038225 -0.006575 0.006671 -0.000121 9 C 0.546452 -0.038225 4.895982 0.372197 0.512289 -0.045388 10 H -0.047015 -0.006575 0.372197 0.557649 -0.045388 -0.006169 11 C -0.042801 0.006671 0.512289 -0.045388 4.895991 0.372197 12 H 0.005500 -0.000121 -0.045388 -0.006169 0.372197 0.557647 13 C -0.021651 0.000227 -0.042802 0.005500 0.546447 -0.047015 14 H 0.000227 -0.000004 0.006671 -0.000121 -0.038225 -0.006575 15 C -0.005499 -0.000207 -0.002570 0.001552 -0.000913 -0.000066 16 C 0.100676 -0.013642 -0.003738 0.000664 -0.030023 -0.000076 17 C -0.018695 0.001416 -0.030022 -0.000076 -0.003740 0.000664 18 C 0.000234 -0.000021 -0.000913 -0.000066 -0.002570 0.001552 19 O -0.002028 0.000070 0.003591 -0.000306 0.003592 -0.000306 20 H -0.009884 -0.000242 0.000292 -0.000073 0.000618 0.000007 21 H 0.000943 -0.000042 0.000618 0.000007 0.000292 -0.000073 22 O -0.002597 0.002777 -0.002276 0.000300 0.000144 0.000002 23 O 0.000023 0.000000 0.000144 0.000002 -0.002276 0.000300 13 14 15 16 17 18 1 C -0.031954 0.004711 0.000742 -0.012748 -0.010361 0.000133 2 H 0.001682 -0.000094 -0.000028 0.002101 0.000187 0.000002 3 H 0.001400 -0.000143 0.000255 -0.005208 0.001199 -0.000019 4 C 0.372818 -0.045640 0.000133 -0.010361 -0.012749 0.000742 5 H -0.033834 -0.001301 -0.000019 0.001199 -0.005207 0.000255 6 H -0.035599 -0.000718 0.000002 0.000187 0.002101 -0.000028 7 C -0.021651 0.000227 -0.005499 0.100676 -0.018695 0.000234 8 H 0.000227 -0.000004 -0.000207 -0.013642 0.001416 -0.000021 9 C -0.042802 0.006671 -0.002570 -0.003738 -0.030022 -0.000913 10 H 0.005500 -0.000121 0.001552 0.000664 -0.000076 -0.000066 11 C 0.546447 -0.038225 -0.000913 -0.030023 -0.003740 -0.002570 12 H -0.047015 -0.006575 -0.000066 -0.000076 0.000664 0.001552 13 C 4.989212 0.364727 0.000234 -0.018696 0.100680 -0.005500 14 H 0.364727 0.559471 -0.000021 0.001416 -0.013644 -0.000207 15 C 0.000234 -0.000021 4.305760 0.325401 -0.030438 -0.025546 16 C -0.018696 0.001416 0.325401 5.397108 0.368476 -0.030439 17 C 0.100680 -0.013644 -0.030438 0.368476 5.397116 0.325397 18 C -0.005500 -0.000207 -0.025546 -0.030439 0.325397 4.305761 19 O -0.002028 0.000070 0.215543 -0.099415 -0.099416 0.215545 20 H 0.000943 -0.000042 -0.026620 0.356128 -0.030382 0.003712 21 H -0.009886 -0.000242 0.003712 -0.030382 0.356128 -0.026620 22 O 0.000023 0.000000 0.610138 -0.074189 0.003664 0.000059 23 O -0.002597 0.002778 0.000059 0.003664 -0.074189 0.610137 19 20 21 22 23 1 C -0.000007 -0.003140 -0.000388 0.000089 0.000000 2 H 0.000000 0.000061 0.000014 -0.000001 0.000000 3 H 0.000000 0.004557 -0.000242 0.000004 0.000000 4 C -0.000007 -0.000388 -0.003140 0.000000 0.000089 5 H 0.000000 -0.000242 0.004557 0.000000 0.000004 6 H 0.000000 0.000014 0.000061 0.000000 -0.000001 7 C -0.002028 -0.009884 0.000943 -0.002597 0.000023 8 H 0.000070 -0.000242 -0.000042 0.002777 0.000000 9 C 0.003591 0.000292 0.000618 -0.002276 0.000144 10 H -0.000306 -0.000073 0.000007 0.000300 0.000002 11 C 0.003592 0.000618 0.000292 0.000144 -0.002276 12 H -0.000306 0.000007 -0.000073 0.000002 0.000300 13 C -0.002028 0.000943 -0.009886 0.000023 -0.002597 14 H 0.000070 -0.000042 -0.000242 0.000000 0.002778 15 C 0.215543 -0.026620 0.003712 0.610138 0.000059 16 C -0.099415 0.356128 -0.030382 -0.074189 0.003664 17 C -0.099416 -0.030382 0.356128 0.003664 -0.074189 18 C 0.215545 0.003712 -0.026620 0.000059 0.610137 19 O 8.360694 0.002655 0.002655 -0.065070 -0.065070 20 H 0.002655 0.527680 -0.002602 0.000418 -0.000034 21 H 0.002655 -0.002602 0.527679 -0.000034 0.000418 22 O -0.065070 0.000418 -0.000034 7.984611 -0.000027 23 O -0.065070 -0.000034 0.000418 -0.000027 7.984612 Mulliken atomic charges: 1 1 C -0.286686 2 H 0.168036 3 H 0.150363 4 C -0.286684 5 H 0.150363 6 H 0.168036 7 C -0.132326 8 H 0.166904 9 C -0.112912 10 H 0.163180 11 C -0.112912 12 H 0.163181 13 C -0.132331 14 H 0.166905 15 C 0.628395 16 C -0.228104 17 C -0.228108 18 C 0.628397 19 O -0.470764 20 H 0.176566 21 H 0.176568 22 O -0.458034 23 O -0.458034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031713 4 C 0.031715 7 C 0.034579 9 C 0.050268 11 C 0.050269 13 C 0.034574 15 C 0.628395 16 C -0.051538 17 C -0.051540 18 C 0.628397 19 O -0.470764 22 O -0.458034 23 O -0.458034 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.074761 2 H -0.024410 3 H -0.020086 4 C 0.074765 5 H -0.020088 6 H -0.024410 7 C 0.114597 8 H 0.003847 9 C -0.096313 10 H 0.048041 11 C -0.096312 12 H 0.048043 13 C 0.114584 14 H 0.003849 15 C 1.079642 16 C -0.140910 17 C -0.140886 18 C 1.079631 19 O -0.752022 20 H 0.043498 21 H 0.043497 22 O -0.706662 23 O -0.706656 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030265 2 H 0.000000 3 H 0.000000 4 C 0.030267 5 H 0.000000 6 H 0.000000 7 C 0.118443 8 H 0.000000 9 C -0.048271 10 H 0.000000 11 C -0.048269 12 H 0.000000 13 C 0.118433 14 H 0.000000 15 C 1.079642 16 C -0.097412 17 C -0.097389 18 C 1.079631 19 O -0.752022 20 H 0.000000 21 H 0.000000 22 O -0.706662 23 O -0.706656 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1919.9098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9142 Y= 0.0000 Z= -1.5516 Tot= 6.1143 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1741 YY= -82.0842 ZZ= -69.1610 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7010 YY= -4.6111 ZZ= 8.3121 XY= -0.0001 XZ= 0.6970 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7879 YYY= 0.0001 ZZZ= 1.7515 XYY= 27.6194 XXY= 0.0000 XXZ= -9.5771 XZZ= -7.9237 YZZ= 0.0000 YYZ= -1.0035 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7304 YYYY= -846.9416 ZZZZ= -371.7372 XXXY= -0.0005 XXXZ= 3.5581 YYYX= -0.0007 YYYZ= -0.0003 ZZZX= -14.3656 ZZZY= -0.0002 XXYY= -393.4694 XXZZ= -282.7916 YYZZ= -183.2089 XXYZ= 0.0000 YYXZ= -1.2254 ZZXY= 0.0000 N-N= 8.133694037230D+02 E-N=-3.054109866182D+03 KE= 6.071004828193D+02 Exact polarizability: 116.716 0.000 120.936 1.898 0.000 93.072 Approx polarizability: 182.088 0.000 232.690 16.761 0.001 170.737 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 --- -447.0472 -14.2586 -0.0001 0.0009 0.0011 4.5103 Low frequencies --- 11.2912 59.6518 118.3566 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0466 59.6383 118.3350 Red. masses -- 7.5737 4.5307 6.0166 Frc consts -- 0.8918 0.0095 0.0496 IR Inten -- 1.4403 1.2845 0.2314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 2 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 3 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 4 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 5 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 6 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 7 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 8 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 9 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 10 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 11 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 12 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 13 6 0.28 0.09 0.24 0.05 0.02 -0.15 -0.18 0.02 -0.08 14 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 15 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 16 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 17 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 18 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 19 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 20 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 21 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.1307 164.5502 175.4835 Red. masses -- 6.9821 4.9136 15.1601 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0320 0.0021 2.3966 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 2 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 3 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 0.02 0.00 0.02 4 6 0.04 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 5 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 6 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 7 6 0.14 0.00 0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 8 1 0.15 -0.01 0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 9 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 10 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 11 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 12 1 0.36 0.00 0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 13 6 0.14 0.00 0.05 -0.23 -0.13 -0.12 -0.01 0.00 0.00 14 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 15 6 -0.12 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 16 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 18 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 19 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 20 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 21 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 22 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 23 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 7 8 9 A A A Frequencies -- 208.6118 242.3426 365.1853 Red. masses -- 1.9732 3.9025 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0722 2.7889 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 2 1 0.03 0.22 0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 3 1 0.40 -0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 4 6 -0.09 0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 5 1 -0.40 -0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 6 1 -0.03 0.22 -0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 7 6 -0.05 0.02 -0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 8 1 -0.03 0.02 -0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 9 6 -0.05 -0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 10 1 -0.11 -0.05 -0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 11 6 0.05 -0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 12 1 0.11 -0.05 0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 13 6 0.05 0.02 0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 14 1 0.03 0.02 0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 15 6 -0.02 -0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 6 0.02 -0.03 0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 17 6 -0.02 -0.03 -0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 18 6 0.02 -0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 20 1 -0.01 -0.04 0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 21 1 0.01 -0.04 -0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 22 8 -0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0531 414.8543 537.5413 Red. masses -- 9.1847 6.2821 4.5706 Frc consts -- 0.9055 0.6370 0.7781 IR Inten -- 7.9880 1.0990 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.07 0.04 -0.08 -0.02 -0.15 0.16 0.11 2 1 0.02 0.00 -0.23 0.04 -0.07 -0.03 -0.21 0.10 0.18 3 1 -0.20 0.00 -0.05 0.02 -0.06 -0.03 -0.11 0.10 0.13 4 6 -0.05 0.00 -0.07 -0.04 -0.08 0.02 0.15 0.16 -0.11 5 1 -0.20 0.00 -0.05 -0.02 -0.06 0.03 0.11 0.10 -0.13 6 1 0.02 0.00 -0.23 -0.04 -0.07 0.03 0.21 0.10 -0.18 7 6 0.05 0.00 0.06 0.02 -0.02 -0.03 -0.13 -0.03 0.09 8 1 0.12 -0.02 0.11 0.04 -0.03 0.04 0.06 -0.05 -0.08 9 6 -0.06 0.00 0.02 0.11 -0.02 0.03 0.06 -0.16 0.20 10 1 -0.10 -0.02 -0.01 0.23 -0.07 0.07 0.23 -0.06 0.38 11 6 -0.06 0.00 0.02 -0.11 -0.02 -0.03 -0.06 -0.16 -0.20 12 1 -0.10 0.02 -0.01 -0.23 -0.07 -0.07 -0.23 -0.06 -0.38 13 6 0.05 0.00 0.06 -0.02 -0.02 0.03 0.13 -0.03 -0.09 14 1 0.12 0.02 0.11 -0.04 -0.03 -0.04 -0.06 -0.05 0.08 15 6 0.08 0.02 -0.09 0.12 0.07 0.13 -0.01 0.02 0.00 16 6 0.18 -0.02 -0.07 0.25 -0.03 0.29 -0.02 -0.02 0.01 17 6 0.18 0.02 -0.07 -0.25 -0.03 -0.29 0.02 -0.02 -0.01 18 6 0.08 -0.02 -0.09 -0.12 0.07 -0.13 0.01 0.02 0.00 19 8 0.20 0.00 -0.24 0.00 0.06 0.00 0.00 0.03 0.00 20 1 0.26 0.01 -0.06 0.20 -0.14 0.36 -0.04 -0.04 0.02 21 1 0.26 -0.01 -0.06 -0.20 -0.14 -0.36 0.04 -0.04 -0.02 22 8 -0.25 0.22 0.24 0.03 0.06 -0.14 0.03 0.00 -0.02 23 8 -0.25 -0.22 0.24 -0.03 0.06 0.14 -0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.2468 593.1920 600.6156 Red. masses -- 3.0960 6.0100 4.7772 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4126 0.1649 5.9010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 -0.03 0.04 0.01 2 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 0.01 0.00 -0.12 3 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 -0.15 0.05 0.02 4 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 0.03 0.04 -0.01 5 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 0.15 0.05 -0.02 6 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 -0.01 0.00 0.12 7 6 -0.07 0.05 -0.10 0.02 0.31 0.01 0.01 -0.02 0.06 8 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 -0.01 -0.04 9 6 0.23 0.04 0.03 -0.10 0.03 0.21 -0.08 -0.05 0.03 10 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 -0.17 0.01 0.01 11 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 0.08 -0.05 -0.03 12 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 0.17 0.01 -0.01 13 6 0.07 0.05 0.10 0.02 -0.31 0.01 -0.01 -0.02 -0.06 14 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 -0.01 0.04 15 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 0.15 -0.11 -0.08 16 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 0.20 0.12 -0.02 17 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 -0.20 0.12 0.02 18 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 -0.15 -0.11 0.08 19 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 -0.13 0.00 20 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 0.40 0.33 -0.10 21 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 -0.40 0.33 0.10 22 8 -0.04 0.00 0.05 -0.01 -0.09 0.02 -0.15 0.06 0.10 23 8 0.04 0.00 -0.05 -0.01 0.09 0.02 0.15 0.06 -0.10 16 17 18 A A A Frequencies -- 625.2109 717.7791 730.7808 Red. masses -- 9.3284 8.0406 4.1076 Frc consts -- 2.1484 2.4407 1.2925 IR Inten -- 3.6273 22.4925 17.3996 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 2 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 3 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 4 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 5 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 6 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 7 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 8 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 9 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 10 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 11 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 12 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 13 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 14 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 15 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 16 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 17 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 18 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 19 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 20 1 -0.26 -0.22 0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 21 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 19 20 21 A A A Frequencies -- 746.9456 759.7853 814.3284 Red. masses -- 1.2785 8.4071 1.2311 Frc consts -- 0.4203 2.8594 0.4810 IR Inten -- 15.5465 1.8920 30.7568 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 2 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 3 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 4 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 5 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 6 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 7 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 8 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 9 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 10 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 11 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 12 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 13 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 14 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 15 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 16 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 17 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 18 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 19 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 20 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 21 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 22 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6494 847.2397 863.6664 Red. masses -- 2.7126 1.5549 1.3079 Frc consts -- 1.1241 0.6576 0.5748 IR Inten -- 0.6748 0.5538 20.6851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 2 1 -0.06 -0.09 -0.14 -0.14 0.02 0.16 -0.07 0.25 0.20 3 1 -0.32 0.40 0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 4 6 -0.08 -0.16 0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 5 1 -0.32 -0.40 0.07 -0.11 0.01 0.01 0.14 0.17 0.06 6 1 -0.06 0.09 -0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 7 6 0.05 0.11 -0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 8 1 0.26 0.09 -0.12 0.46 -0.16 0.33 0.14 0.01 0.03 9 6 0.04 0.01 -0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 10 1 0.05 -0.04 -0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 11 6 0.04 -0.01 -0.07 0.05 0.04 0.09 0.04 -0.01 0.01 12 1 0.05 0.04 -0.10 -0.26 -0.02 -0.06 -0.27 -0.03 -0.17 13 6 0.05 -0.11 -0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 14 1 0.26 -0.09 -0.12 -0.46 -0.16 -0.33 0.14 -0.01 0.03 15 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 16 6 -0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 17 6 -0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 18 6 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 19 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 20 1 0.08 -0.04 0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 21 1 0.08 0.04 0.08 0.00 0.04 0.00 -0.34 -0.13 -0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8357 902.4645 915.4806 Red. masses -- 8.3366 3.5731 2.5866 Frc consts -- 3.9242 1.7146 1.2772 IR Inten -- 4.5949 135.7835 13.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 2 1 0.00 0.08 0.00 -0.14 -0.10 0.13 0.18 0.16 -0.14 3 1 -0.01 -0.02 0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 4 6 -0.03 -0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 5 1 -0.01 0.02 0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 6 1 0.00 -0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 7 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 8 1 0.06 -0.01 0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 9 6 0.03 0.01 0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 10 1 -0.17 0.04 -0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 11 6 0.03 -0.01 0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 12 1 -0.17 -0.04 -0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 13 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 14 1 0.06 0.01 0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 15 6 -0.01 -0.08 0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 16 6 0.31 -0.04 -0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 17 6 0.31 0.04 -0.28 0.01 0.02 0.03 -0.06 0.01 0.01 18 6 -0.01 0.08 0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 19 8 -0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 20 1 0.29 -0.15 -0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 21 1 0.29 0.15 -0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 22 8 -0.07 -0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 -0.07 0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0469 983.4956 988.9952 Red. masses -- 1.4660 1.7896 1.2803 Frc consts -- 0.7617 1.0199 0.7378 IR Inten -- 0.3003 5.7647 4.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.07 0.04 0.02 0.02 -0.04 0.00 2 1 0.01 0.11 0.04 -0.09 0.07 0.08 -0.04 -0.17 0.01 3 1 0.20 0.12 -0.10 0.04 0.04 0.01 -0.01 0.01 -0.02 4 6 -0.02 0.03 0.05 0.07 0.04 -0.02 0.02 0.04 0.00 5 1 -0.20 0.12 0.10 -0.04 0.04 -0.01 -0.01 -0.01 -0.02 6 1 -0.01 0.11 -0.04 0.09 0.07 -0.08 -0.04 0.17 0.01 7 6 -0.03 -0.08 0.01 0.00 -0.09 0.00 -0.07 0.02 -0.01 8 1 -0.24 -0.05 -0.01 -0.05 -0.08 0.03 0.35 -0.07 0.41 9 6 0.01 0.03 0.00 0.13 0.04 -0.02 0.05 0.03 0.00 10 1 0.04 0.09 0.06 -0.51 0.12 -0.37 -0.27 0.11 -0.16 11 6 -0.01 0.03 0.00 -0.13 0.04 0.02 0.05 -0.03 0.00 12 1 -0.04 0.09 -0.06 0.51 0.12 0.37 -0.27 -0.11 -0.16 13 6 0.03 -0.08 -0.01 0.00 -0.09 0.00 -0.07 -0.02 -0.01 14 1 0.24 -0.05 0.01 0.05 -0.08 -0.03 0.35 0.07 0.41 15 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.07 0.01 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 17 6 0.07 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.02 -0.01 18 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 20 1 0.39 -0.19 0.38 -0.10 0.06 -0.09 0.03 -0.18 0.14 21 1 -0.39 -0.19 -0.38 0.10 0.06 0.09 0.03 0.18 0.14 22 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4581 1029.0878 1053.0658 Red. masses -- 1.6597 2.6730 1.8127 Frc consts -- 1.0263 1.6678 1.1844 IR Inten -- 1.7064 2.4740 7.7568 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.08 0.04 0.15 -0.05 0.07 0.01 0.13 2 1 -0.02 -0.03 0.07 0.04 0.17 -0.03 0.22 -0.07 -0.32 3 1 0.16 -0.02 -0.10 0.21 0.31 -0.13 -0.35 0.13 0.11 4 6 -0.04 -0.03 0.08 0.04 -0.15 -0.05 -0.07 0.01 -0.13 5 1 -0.16 -0.02 0.10 0.21 -0.31 -0.13 0.35 0.13 -0.11 6 1 0.02 -0.03 -0.07 0.04 -0.17 -0.03 -0.22 -0.07 0.32 7 6 -0.04 0.07 -0.02 -0.05 -0.13 -0.04 -0.08 -0.02 -0.05 8 1 0.44 -0.02 0.26 0.25 -0.17 -0.24 0.21 -0.07 0.16 9 6 0.00 -0.05 0.10 -0.01 -0.10 0.13 0.05 0.00 -0.03 10 1 -0.37 0.05 -0.07 -0.23 -0.06 0.04 -0.02 0.01 -0.07 11 6 0.00 -0.05 -0.10 -0.01 0.10 0.13 -0.05 0.00 0.03 12 1 0.37 0.05 0.07 -0.23 0.06 0.04 0.02 0.01 0.07 13 6 0.04 0.07 0.02 -0.05 0.13 -0.04 0.08 -0.02 0.05 14 1 -0.44 -0.02 -0.26 0.25 0.17 -0.24 -0.21 -0.07 -0.16 15 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 16 6 -0.03 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.04 17 6 0.03 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 18 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.10 -0.05 0.11 0.01 -0.15 0.11 0.26 -0.02 0.10 21 1 -0.10 -0.05 -0.11 0.01 0.15 0.11 -0.26 -0.02 -0.10 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 34 35 36 A A A Frequencies -- 1063.0477 1084.0498 1114.5848 Red. masses -- 1.2494 2.4698 1.7506 Frc consts -- 0.8319 1.7100 1.2813 IR Inten -- 6.4596 35.3662 0.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.04 0.00 -0.03 0.04 0.11 -0.03 2 1 -0.03 -0.08 0.01 -0.07 0.02 0.08 0.10 0.27 -0.06 3 1 0.03 0.07 -0.03 0.10 -0.04 -0.03 0.11 0.16 -0.05 4 6 0.01 -0.01 -0.01 0.04 0.00 0.03 0.04 -0.11 -0.03 5 1 0.03 -0.07 -0.03 -0.10 -0.04 0.03 0.11 -0.16 -0.05 6 1 -0.03 0.08 0.01 0.07 0.02 -0.08 0.10 -0.27 -0.06 7 6 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.04 0.01 0.07 8 1 0.12 -0.03 0.08 -0.05 0.02 -0.04 -0.26 0.03 0.24 9 6 0.01 -0.02 0.01 -0.01 0.00 0.01 0.01 0.10 -0.05 10 1 -0.05 -0.02 -0.03 -0.01 -0.01 0.01 -0.03 0.44 0.14 11 6 0.01 0.02 0.01 0.01 0.00 -0.01 0.01 -0.10 -0.05 12 1 -0.05 0.02 -0.03 0.01 -0.01 -0.01 -0.03 -0.44 0.14 13 6 -0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.01 0.07 14 1 0.12 0.03 0.08 0.05 0.02 0.04 -0.26 -0.03 0.24 15 6 0.03 -0.01 -0.01 -0.11 0.09 0.13 0.00 0.00 0.00 16 6 -0.03 0.07 0.02 0.09 -0.07 -0.11 0.00 0.00 0.00 17 6 -0.03 -0.07 0.02 -0.09 -0.07 0.11 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.11 0.09 -0.13 0.00 0.00 0.00 19 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 20 1 0.31 0.56 -0.21 0.54 0.28 -0.18 0.00 0.02 -0.01 21 1 0.31 -0.56 -0.21 -0.54 0.28 0.18 0.00 -0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0397 1192.3968 1236.3668 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0126 IR Inten -- 1.0506 2.0904 19.0488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 0.00 0.04 2 1 0.04 0.11 -0.01 0.03 0.00 -0.03 0.29 0.43 -0.24 3 1 0.03 0.05 -0.03 -0.15 -0.27 0.12 -0.18 -0.23 0.14 4 6 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.04 5 1 -0.03 0.05 0.03 -0.15 0.27 0.12 -0.18 0.23 0.14 6 1 -0.04 0.11 0.01 0.03 0.00 -0.03 0.29 -0.43 -0.24 7 6 -0.03 0.04 0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.03 8 1 -0.28 0.05 0.47 0.25 -0.02 -0.32 0.02 -0.03 0.12 9 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 0.01 -0.02 0.00 10 1 0.07 -0.36 -0.21 -0.08 0.41 0.23 0.02 -0.18 -0.10 11 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 0.01 0.02 0.00 12 1 -0.07 -0.36 0.21 -0.08 -0.41 0.23 0.02 0.18 -0.10 13 6 0.03 0.04 -0.06 0.00 0.00 -0.02 -0.04 0.01 -0.03 14 1 0.28 0.05 -0.47 0.25 0.02 -0.32 0.02 0.03 0.12 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.03 0.01 -0.03 0.06 0.02 0.01 0.08 0.04 0.00 21 1 0.03 0.01 0.03 0.06 -0.02 0.01 0.08 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9080 1291.2304 1318.7709 Red. masses -- 7.5847 1.0896 1.9935 Frc consts -- 7.1727 1.0703 2.0427 IR Inten -- 254.4410 1.4086 3.5683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 0.06 0.13 -0.04 2 1 0.11 0.18 -0.09 0.18 0.49 -0.13 -0.16 -0.29 0.13 3 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 -0.24 -0.42 0.19 4 6 0.00 0.01 0.02 0.04 -0.01 0.04 0.06 -0.13 -0.04 5 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 -0.24 0.42 0.19 6 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 -0.16 0.29 0.13 7 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 -0.07 -0.02 0.08 8 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 -0.04 -0.01 -0.03 9 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.03 -0.06 -0.06 10 1 0.02 -0.09 -0.04 0.01 0.03 0.02 0.05 -0.15 -0.12 11 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.03 0.06 -0.06 12 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 0.05 0.15 -0.12 13 6 0.01 0.01 -0.03 0.02 0.00 0.02 -0.07 0.02 0.08 14 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 -0.04 0.01 -0.03 15 6 0.31 -0.18 -0.28 0.00 0.00 0.00 0.01 -0.01 -0.02 16 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 0.02 0.04 0.01 17 6 -0.14 0.07 0.10 0.00 0.00 0.01 0.02 -0.04 0.01 18 6 0.31 0.18 -0.28 0.00 0.00 0.00 0.01 0.01 -0.02 19 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 -0.13 -0.06 0.02 21 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 -0.13 0.06 0.02 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1340.4108 1371.5978 1407.2420 Red. masses -- 1.8404 1.3197 1.5851 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5790 0.4873 2.6842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.05 0.08 -0.04 -0.07 -0.05 0.06 2 1 0.02 0.02 -0.01 -0.15 -0.29 0.11 0.08 0.19 -0.09 3 1 -0.03 -0.08 0.03 -0.19 -0.35 0.15 0.12 0.24 -0.06 4 6 -0.01 0.01 0.01 -0.05 0.08 0.04 0.07 -0.05 -0.06 5 1 0.03 -0.08 -0.03 0.19 -0.35 -0.15 -0.12 0.24 0.06 6 1 -0.02 0.02 0.01 0.15 -0.29 -0.11 -0.08 0.19 0.09 7 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.07 0.04 -0.08 8 1 0.01 0.00 0.00 -0.18 -0.01 0.27 -0.18 0.05 0.32 9 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.06 -0.01 10 1 0.01 -0.01 -0.01 -0.04 0.24 0.13 -0.06 0.39 0.25 11 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 -0.06 0.01 12 1 -0.01 -0.01 0.01 0.04 0.24 -0.13 0.06 0.39 -0.25 13 6 0.01 0.00 0.00 -0.02 -0.01 0.03 -0.07 0.04 0.08 14 1 -0.01 0.00 0.00 0.18 -0.01 -0.27 0.18 0.05 -0.32 15 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.07 0.12 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 0.12 -0.07 -0.12 -0.01 0.00 0.01 0.01 0.00 -0.01 18 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 0.03 -0.01 21 1 -0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 0.03 0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.6980 1482.4173 1516.1168 Red. masses -- 3.0453 1.9541 1.1118 Frc consts -- 3.7035 2.5301 1.5058 IR Inten -- 26.2536 3.3227 3.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.01 -0.04 -0.02 0.03 -0.04 -0.03 2 1 0.14 0.24 -0.06 0.08 0.10 -0.05 -0.07 0.23 0.42 3 1 0.09 0.22 -0.12 0.12 0.14 -0.10 -0.44 0.22 -0.07 4 6 0.00 0.07 0.00 0.01 0.04 -0.02 -0.03 -0.04 0.03 5 1 0.09 -0.22 -0.12 0.12 -0.14 -0.10 0.44 0.22 0.07 6 1 0.14 -0.24 -0.06 0.08 -0.10 -0.05 0.07 0.23 -0.42 7 6 -0.06 0.06 0.05 -0.08 0.01 0.13 0.00 0.01 0.02 8 1 0.22 0.03 -0.14 0.27 0.00 -0.46 0.02 0.01 -0.03 9 6 0.01 -0.07 -0.04 0.02 0.09 -0.05 0.01 -0.01 -0.03 10 1 0.01 0.09 0.06 0.08 -0.21 -0.23 -0.01 0.07 0.02 11 6 0.01 0.07 -0.04 0.02 -0.09 -0.05 -0.01 -0.01 0.03 12 1 0.01 -0.09 0.06 0.08 0.21 -0.23 0.01 0.07 -0.02 13 6 -0.06 -0.06 0.05 -0.08 -0.01 0.13 0.00 0.01 -0.02 14 1 0.22 -0.03 -0.14 0.27 0.00 -0.46 -0.02 0.01 0.03 15 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.05 0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 17 6 0.05 -0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.35 -0.15 0.18 0.06 0.03 -0.07 0.01 0.00 0.00 21 1 -0.35 0.15 0.18 0.06 -0.03 -0.07 -0.01 0.00 0.00 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5156 1558.3348 1589.4432 Red. masses -- 1.3475 2.6247 3.3582 Frc consts -- 1.8719 3.7554 4.9986 IR Inten -- 7.8779 3.2424 9.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.03 0.03 0.01 -0.02 0.01 0.00 -0.02 2 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 0.04 -0.08 -0.15 3 1 0.42 -0.23 0.08 -0.42 0.07 0.00 0.25 -0.02 -0.04 4 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 -0.01 0.00 0.02 5 1 0.42 0.23 0.08 -0.42 -0.07 0.00 -0.25 -0.02 0.04 6 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 -0.04 -0.08 0.15 7 6 0.00 -0.02 -0.02 0.03 -0.08 -0.05 -0.09 0.08 0.19 8 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 0.17 0.09 -0.23 9 6 0.00 0.08 0.03 -0.02 0.21 0.07 0.08 -0.11 -0.20 10 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 0.44 0.11 11 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 -0.08 -0.11 0.20 12 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 0.44 -0.11 13 6 0.00 0.02 -0.02 0.03 0.08 -0.05 0.09 0.08 -0.19 14 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 -0.17 0.09 0.23 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.05 0.00 0.00 0.11 -0.01 0.01 0.00 0.00 17 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 -0.03 0.00 -0.02 21 1 -0.05 0.02 0.05 -0.03 0.03 0.10 0.03 0.00 0.02 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8642 1913.3652 3034.4558 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8349 27.0304 5.8054 IR Inten -- 570.0258 271.4910 16.8439 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 -0.05 0.02 -0.01 2 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 0.25 3 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.18 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 5 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.18 6 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 -0.25 7 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 15 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 18 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 20 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 21 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6123 3076.2704 3095.5010 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8547 9.0366 30.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 -0.02 -0.01 -0.06 2 1 0.57 -0.20 0.25 0.16 -0.06 0.05 0.23 -0.09 0.08 3 1 -0.03 -0.09 -0.25 0.05 0.24 0.63 0.05 0.23 0.61 4 6 -0.04 -0.03 0.00 0.02 -0.01 0.06 -0.02 0.01 -0.06 5 1 -0.03 0.09 -0.25 -0.05 0.24 -0.63 0.05 -0.23 0.61 6 1 0.57 0.20 0.25 -0.16 -0.06 -0.05 0.23 0.09 0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3185.4237 3189.8644 3200.6269 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6081 1.0670 10.2780 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.00 8 1 0.08 0.53 0.03 0.10 0.64 0.04 0.07 0.45 0.03 9 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.04 10 1 -0.21 -0.23 0.34 -0.13 -0.14 0.20 0.25 0.26 -0.40 11 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.04 12 1 0.21 -0.23 -0.34 -0.13 0.14 0.20 -0.25 0.26 0.40 13 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 14 1 -0.08 0.53 -0.03 0.10 -0.64 0.04 -0.07 0.45 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 21 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -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 -- 3212.0456 3250.6571 3265.0266 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9023 IR Inten -- 5.6833 0.8539 0.6251 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.25 0.42 0.51 0.25 -0.42 -0.50 21 1 0.00 0.00 0.00 0.25 0.42 -0.51 0.25 0.42 -0.50 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 1474.396602128.876002790.63243 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22405 0.84774 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475886.3 (Joules/Mol) 113.73956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.26 181.47 236.75 252.48 (Kelvin) 300.15 348.68 525.42 588.54 596.88 773.40 794.56 853.47 864.15 899.54 1032.72 1051.43 1074.69 1093.16 1171.64 1206.63 1218.99 1242.62 1286.03 1298.44 1317.17 1351.08 1415.03 1422.94 1473.96 1480.63 1515.12 1529.49 1559.70 1603.64 1707.88 1715.59 1778.85 1822.80 1857.79 1897.41 1928.55 1973.42 2024.70 2067.09 2132.87 2181.35 2209.26 2242.09 2286.85 2667.29 2752.90 4365.90 4389.15 4426.06 4453.73 4583.11 4589.50 4604.98 4621.41 4676.96 4697.64 Zero-point correction= 0.181256 (Hartree/Particle) Thermal correction to Energy= 0.191610 Thermal correction to Enthalpy= 0.192554 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502141 Sum of electronic and thermal Energies= -612.491787 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.955 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187770D-66 -66.726375 -153.643156 Total V=0 0.441777D+17 16.645203 38.326996 Vib (Bot) 0.189771D-80 -80.721771 -185.868746 Vib (Bot) 1 0.346273D+01 0.539419 1.242058 Vib (Bot) 2 0.172760D+01 0.237444 0.546734 Vib (Bot) 3 0.161785D+01 0.208938 0.481097 Vib (Bot) 4 0.122685D+01 0.088793 0.204453 Vib (Bot) 5 0.114632D+01 0.059306 0.136556 Vib (Bot) 6 0.952614D+00 -0.021083 -0.048546 Vib (Bot) 7 0.808239D+00 -0.092460 -0.212898 Vib (Bot) 8 0.500170D+00 -0.300882 -0.692807 Vib (Bot) 9 0.432823D+00 -0.363690 -0.837427 Vib (Bot) 10 0.424914D+00 -0.371699 -0.855868 Vib (Bot) 11 0.295425D+00 -0.529553 -1.219340 Vib (Bot) 12 0.283558D+00 -0.547358 -1.260339 Vib (Bot) 13 0.253483D+00 -0.596050 -1.372457 Vib (Bot) 14 0.248454D+00 -0.604754 -1.392498 Vib (V=0) 0.446485D+03 2.649807 6.101406 Vib (V=0) 1 0.399865D+01 0.601913 1.385956 Vib (V=0) 2 0.229850D+01 0.361445 0.832258 Vib (V=0) 3 0.219335D+01 0.341108 0.785430 Vib (V=0) 4 0.182483D+01 0.261222 0.601486 Vib (V=0) 5 0.175062D+01 0.243192 0.559969 Vib (V=0) 6 0.157586D+01 0.197517 0.454801 Vib (V=0) 7 0.145039D+01 0.161486 0.371836 Vib (V=0) 8 0.120723D+01 0.081789 0.188326 Vib (V=0) 9 0.116131D+01 0.064949 0.149552 Vib (V=0) 10 0.115616D+01 0.063020 0.145108 Vib (V=0) 11 0.108075D+01 0.033727 0.077660 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105945D+07 6.025080 13.873260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001720 -0.000000287 -0.000006947 2 1 0.000000233 -0.000000125 -0.000010286 3 1 0.000005134 0.000000065 -0.000006421 4 6 0.000001886 0.000000171 -0.000007498 5 1 0.000005549 -0.000000221 -0.000006227 6 1 0.000000076 0.000000109 -0.000010484 7 6 -0.000000846 -0.000000045 -0.000002710 8 1 -0.000001389 -0.000000069 -0.000001915 9 6 -0.000006061 0.000000680 -0.000001376 10 1 -0.000008847 -0.000000116 0.000000875 11 6 -0.000006030 0.000000549 -0.000000158 12 1 -0.000008910 -0.000000150 0.000000892 13 6 -0.000002089 -0.000000578 -0.000003125 14 1 -0.000001266 0.000000109 -0.000002038 15 6 0.000000854 -0.000000316 0.000007821 16 6 0.000003990 -0.000000390 0.000004539 17 6 0.000002958 0.000000421 0.000003512 18 6 0.000000601 -0.000000431 0.000007934 19 8 -0.000001127 0.000000544 0.000010080 20 1 0.000006674 -0.000000047 0.000001976 21 1 0.000007047 0.000000024 0.000002059 22 8 -0.000000064 0.000000181 0.000009896 23 8 -0.000000094 -0.000000078 0.000009597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010484 RMS 0.000004361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000465 RMS 0.000000072 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 --- -0.00862 0.00032 0.00101 0.00162 0.00257 Eigenvalues --- 0.00308 0.00511 0.00520 0.00557 0.00575 Eigenvalues --- 0.00744 0.00780 0.00949 0.00983 0.01106 Eigenvalues --- 0.01144 0.01226 0.01447 0.01580 0.01832 Eigenvalues --- 0.01933 0.02005 0.02085 0.02220 0.02291 Eigenvalues --- 0.02479 0.02867 0.03240 0.03446 0.03607 Eigenvalues --- 0.04460 0.04509 0.05683 0.05857 0.06205 Eigenvalues --- 0.06454 0.07192 0.07226 0.07538 0.10004 Eigenvalues --- 0.10755 0.12710 0.13779 0.16686 0.18656 Eigenvalues --- 0.21254 0.23005 0.23724 0.25035 0.25116 Eigenvalues --- 0.25457 0.25965 0.26233 0.27113 0.28954 Eigenvalues --- 0.30118 0.32770 0.33107 0.36115 0.36180 Eigenvalues --- 0.40997 0.90119 0.91375 Eigenvectors required to have negative eigenvalues: R30 R17 R20 R33 R32 1 0.30987 0.30943 0.21437 0.21358 0.15899 R18 R31 R16 R11 R27 1 0.15866 0.15504 0.15469 0.14004 0.13993 Angle between quadratic step and forces= 74.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R2 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R3 2.94463 0.00000 0.00000 0.00000 0.00000 2.94462 R4 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R5 5.33071 0.00000 0.00000 0.00000 0.00000 5.33072 R6 5.23482 0.00000 0.00000 0.00001 0.00001 5.23483 R7 5.29253 0.00000 0.00000 0.00005 0.00005 5.29258 R8 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R9 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R10 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R11 5.33071 0.00000 0.00000 0.00001 0.00001 5.33072 R12 5.23484 0.00000 0.00000 -0.00001 -0.00001 5.23483 R13 5.29261 0.00000 0.00000 -0.00003 -0.00003 5.29258 R14 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R15 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R16 5.42905 0.00000 0.00000 -0.00001 -0.00001 5.42904 R17 4.28657 0.00000 0.00000 -0.00003 -0.00003 4.28654 R18 4.74110 0.00000 0.00000 -0.00003 -0.00003 4.74107 R19 5.66580 0.00000 0.00000 -0.00001 -0.00001 5.66578 R20 5.02445 0.00000 0.00000 -0.00003 -0.00003 5.02441 R21 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R22 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R23 5.65049 0.00000 0.00000 -0.00001 -0.00001 5.65048 R24 5.36720 0.00000 0.00000 -0.00002 -0.00002 5.36718 R25 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R26 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R27 5.36715 0.00000 0.00000 0.00003 0.00003 5.36718 R28 5.65043 0.00000 0.00000 0.00004 0.00004 5.65048 R29 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R30 4.28649 0.00000 0.00000 0.00005 0.00005 4.28654 R31 5.42899 0.00000 0.00000 0.00005 0.00005 5.42904 R32 4.74103 0.00000 0.00000 0.00004 0.00004 4.74107 R33 5.02436 0.00000 0.00000 0.00005 0.00005 5.02441 R34 5.66574 0.00000 0.00000 0.00005 0.00005 5.66578 R35 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R36 2.64570 0.00000 0.00000 0.00000 0.00000 2.64570 R37 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R38 2.63424 0.00000 0.00000 0.00000 0.00000 2.63424 R39 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R40 2.79585 0.00000 0.00000 0.00000 0.00000 2.79585 R41 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R42 2.64570 0.00000 0.00000 0.00001 0.00001 2.64570 R43 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 A1 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A2 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A3 1.86742 0.00000 0.00000 -0.00001 -0.00001 1.86741 A4 2.76730 0.00000 0.00000 -0.00001 -0.00001 2.76729 A5 2.59164 0.00000 0.00000 0.00001 0.00001 2.59165 A6 1.94082 0.00000 0.00000 0.00000 0.00000 1.94082 A7 1.92921 0.00000 0.00000 0.00000 0.00000 1.92922 A8 0.98362 0.00000 0.00000 0.00002 0.00002 0.98365 A9 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A10 1.54168 0.00000 0.00000 0.00000 0.00000 1.54168 A11 1.77579 0.00000 0.00000 0.00000 0.00000 1.77579 A12 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A13 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A14 1.96825 0.00000 0.00000 0.00000 0.00000 1.96825 A15 1.54168 0.00000 0.00000 0.00000 0.00000 1.54168 A16 1.77579 0.00000 0.00000 0.00000 0.00000 1.77579 A17 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A18 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A19 0.98366 0.00000 0.00000 -0.00002 -0.00002 0.98365 A20 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A21 2.76728 0.00000 0.00000 0.00001 0.00001 2.76729 A22 2.59166 0.00000 0.00000 0.00000 0.00000 2.59165 A23 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A24 2.08745 0.00000 0.00000 -0.00001 -0.00001 2.08744 A25 2.17959 0.00000 0.00000 0.00001 0.00001 2.17960 A26 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A27 1.45410 0.00000 0.00000 -0.00001 -0.00001 1.45409 A28 2.17146 0.00000 0.00000 0.00001 0.00001 2.17147 A29 0.84315 0.00000 0.00000 0.00000 0.00000 0.84316 A30 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A31 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A32 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A33 1.52588 0.00000 0.00000 -0.00001 -0.00001 1.52587 A34 2.02003 0.00000 0.00000 -0.00001 -0.00001 2.02003 A35 1.71857 0.00000 0.00000 0.00001 0.00001 1.71858 A36 1.56919 0.00000 0.00000 0.00001 0.00001 1.56920 A37 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A38 2.06836 0.00000 0.00000 0.00000 0.00000 2.06836 A39 1.56921 0.00000 0.00000 -0.00001 -0.00001 1.56920 A40 1.71859 0.00000 0.00000 -0.00001 -0.00001 1.71858 A41 2.09604 0.00000 0.00000 0.00000 0.00000 2.09603 A42 2.02002 0.00000 0.00000 0.00000 0.00000 2.02003 A43 1.52586 0.00000 0.00000 0.00001 0.00001 1.52587 A44 2.08744 0.00000 0.00000 0.00001 0.00001 2.08744 A45 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A46 2.17962 0.00000 0.00000 -0.00002 -0.00002 2.17960 A47 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A48 2.17148 0.00000 0.00000 -0.00001 -0.00001 2.17147 A49 1.45408 0.00000 0.00000 0.00001 0.00001 1.45409 A50 0.84316 0.00000 0.00000 -0.00001 -0.00001 0.84316 A51 1.96436 0.00000 0.00000 0.00001 0.00001 1.96437 A52 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A53 0.73122 0.00000 0.00000 0.00000 0.00000 0.73122 A54 2.27647 0.00000 0.00000 0.00001 0.00001 2.27648 A55 1.46382 0.00000 0.00000 0.00000 0.00000 1.46381 A56 1.54525 0.00000 0.00000 0.00001 0.00001 1.54526 A57 1.89932 0.00000 0.00000 -0.00001 -0.00001 1.89931 A58 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A59 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A60 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A61 0.83464 0.00000 0.00000 0.00000 0.00000 0.83464 A62 0.91975 0.00000 0.00000 0.00000 0.00000 0.91975 A63 2.27142 0.00000 0.00000 0.00001 0.00001 2.27142 A64 1.59991 0.00000 0.00000 0.00000 0.00000 1.59991 A65 0.85577 0.00000 0.00000 0.00000 0.00000 0.85576 A66 0.95495 0.00000 0.00000 0.00000 0.00000 0.95494 A67 1.29093 0.00000 0.00000 0.00000 0.00000 1.29093 A68 2.49080 0.00000 0.00000 0.00000 0.00000 2.49080 A69 1.74236 0.00000 0.00000 0.00000 0.00000 1.74237 A70 0.95449 0.00000 0.00000 0.00000 0.00000 0.95449 A71 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A72 0.79723 0.00000 0.00000 0.00000 0.00000 0.79724 A73 2.28583 0.00000 0.00000 0.00001 0.00001 2.28584 A74 1.32536 0.00000 0.00000 0.00000 0.00000 1.32536 A75 1.57239 0.00000 0.00000 0.00001 0.00001 1.57240 A76 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A77 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A78 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A79 2.21087 0.00000 0.00000 0.00000 0.00000 2.21086 A80 0.91975 0.00000 0.00000 0.00000 0.00000 0.91975 A81 0.83465 0.00000 0.00000 0.00000 0.00000 0.83464 A82 1.59992 0.00000 0.00000 0.00000 0.00000 1.59991 A83 2.27142 0.00000 0.00000 0.00000 0.00000 2.27142 A84 1.29093 0.00000 0.00000 0.00000 0.00000 1.29093 A85 0.85576 0.00000 0.00000 0.00000 0.00000 0.85576 A86 0.95495 0.00000 0.00000 0.00000 0.00000 0.95494 A87 1.74237 0.00000 0.00000 0.00000 0.00000 1.74237 A88 2.49080 0.00000 0.00000 0.00000 0.00000 2.49080 A89 0.95450 0.00000 0.00000 -0.00001 -0.00001 0.95449 A90 0.79724 0.00000 0.00000 -0.00001 -0.00001 0.79724 A91 1.57241 0.00000 0.00000 -0.00001 -0.00001 1.57240 A92 2.06953 0.00000 0.00000 0.00000 0.00000 2.06953 A93 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A94 2.28586 0.00000 0.00000 -0.00001 -0.00001 2.28584 A95 1.32536 0.00000 0.00000 0.00000 0.00000 1.32536 A96 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A97 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A98 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A99 0.73123 0.00000 0.00000 -0.00001 -0.00001 0.73122 A100 1.54526 0.00000 0.00000 0.00000 0.00000 1.54526 A101 1.89931 0.00000 0.00000 0.00001 0.00001 1.89931 A102 1.96437 0.00000 0.00000 0.00000 0.00000 1.96437 A103 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A104 2.27648 0.00000 0.00000 0.00000 0.00000 2.27648 A105 1.46381 0.00000 0.00000 0.00000 0.00000 1.46381 A106 1.87515 0.00000 0.00000 0.00000 0.00000 1.87515 A107 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A108 2.12560 0.00000 0.00000 0.00000 0.00000 2.12560 A109 1.90737 0.00000 0.00000 0.00000 0.00000 1.90737 D1 2.02995 0.00000 0.00000 0.00004 0.00004 2.02999 D2 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D3 -2.07483 0.00000 0.00000 0.00004 0.00004 -2.07479 D4 -2.92406 0.00000 0.00000 0.00002 0.00002 -2.92403 D5 3.04656 0.00000 0.00000 0.00002 0.00002 3.04658 D6 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D7 -2.03004 0.00000 0.00000 0.00004 0.00004 -2.02999 D8 2.17836 0.00000 0.00000 0.00004 0.00004 2.17841 D9 1.32914 0.00000 0.00000 0.00002 0.00002 1.32916 D10 1.01657 0.00000 0.00000 0.00002 0.00002 1.01659 D11 -2.17844 0.00000 0.00000 0.00003 0.00003 -2.17841 D12 2.07475 0.00000 0.00000 0.00004 0.00004 2.07478 D13 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D14 -0.84926 0.00000 0.00000 0.00002 0.00002 -0.84925 D15 -1.16183 0.00000 0.00000 0.00002 0.00002 -1.16182 D16 -1.32918 0.00000 0.00000 0.00002 0.00002 -1.32916 D17 2.92401 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0.00000 0.00000 0.00001 0.00001 -0.35044 D202 -1.35050 0.00000 0.00000 0.00001 0.00001 -1.35049 D203 -1.11579 0.00000 0.00000 0.00000 0.00000 -1.11578 D204 -1.35142 0.00000 0.00000 0.00000 0.00000 -1.35141 D205 -0.15979 0.00000 0.00000 0.00001 0.00001 -0.15978 D206 2.98948 0.00000 0.00000 0.00000 0.00000 2.98948 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.232743D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5151 -DE/DX = 0.0 ! ! R5 R(1,16) 2.8209 -DE/DX = 0.0 ! ! R6 R(1,20) 2.7701 -DE/DX = 0.0 ! ! R7 R(3,16) 2.8007 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0951 -DE/DX = 0.0 ! ! R9 R(4,6) 1.098 -DE/DX = 0.0 ! ! R10 R(4,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,17) 2.8209 -DE/DX = 0.0 ! ! R12 R(4,21) 2.7702 -DE/DX = 0.0 ! ! R13 R(5,17) 2.8007 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3912 -DE/DX = 0.0 ! ! R16 R(7,15) 2.8729 -DE/DX = 0.0 ! ! R17 R(7,16) 2.2684 -DE/DX = 0.0 ! ! R18 R(7,20) 2.5089 -DE/DX = 0.0 ! ! R19 R(8,15) 2.9982 -DE/DX = 0.0 ! ! R20 R(8,16) 2.6588 -DE/DX = 0.0 ! ! R21 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4031 -DE/DX = 0.0 ! ! R23 R(9,15) 2.9901 -DE/DX = 0.0 ! ! R24 R(9,16) 2.8402 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0867 -DE/DX = 0.0 ! ! R26 R(11,13) 1.3912 -DE/DX = 0.0 ! ! R27 R(11,17) 2.8402 -DE/DX = 0.0 ! ! R28 R(11,18) 2.9901 -DE/DX = 0.0 ! ! R29 R(13,14) 1.0875 -DE/DX = 0.0 ! ! R30 R(13,17) 2.2683 -DE/DX = 0.0 ! ! R31 R(13,18) 2.8729 -DE/DX = 0.0 ! ! R32 R(13,21) 2.5088 -DE/DX = 0.0 ! ! R33 R(14,17) 2.6588 -DE/DX = 0.0 ! ! R34 R(14,18) 2.9982 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4795 -DE/DX = 0.0 ! ! R36 R(15,19) 1.4 -DE/DX = 0.0 ! ! R37 R(15,22) 1.2017 -DE/DX = 0.0 ! ! R38 R(16,17) 1.394 -DE/DX = 0.0 ! ! R39 R(16,20) 1.0817 -DE/DX = 0.0 ! ! R40 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R41 R(17,21) 1.0817 -DE/DX = 0.0 ! ! R42 R(18,19) 1.4 -DE/DX = 0.0 ! ! R43 R(18,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.6907 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3041 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.9951 -DE/DX = 0.0 ! ! A4 A(2,1,16) 158.5548 -DE/DX = 0.0 ! ! A5 A(2,1,20) 148.4903 -DE/DX = 0.0 ! ! A6 A(3,1,4) 111.2009 -DE/DX = 0.0 ! ! A7 A(3,1,7) 110.5358 -DE/DX = 0.0 ! ! A8 A(3,1,20) 56.3574 -DE/DX = 0.0 ! ! A9 A(4,1,7) 112.7724 -DE/DX = 0.0 ! ! A10 A(4,1,16) 88.3318 -DE/DX = 0.0 ! ! A11 A(4,1,20) 101.7455 -DE/DX = 0.0 ! ! A12 A(1,4,5) 111.2007 -DE/DX = 0.0 ! ! A13 A(1,4,6) 109.3041 -DE/DX = 0.0 ! ! A14 A(1,4,13) 112.7726 -DE/DX = 0.0 ! ! A15 A(1,4,17) 88.3316 -DE/DX = 0.0 ! ! A16 A(1,4,21) 101.7451 -DE/DX = 0.0 ! ! A17 A(5,4,6) 105.6909 -DE/DX = 0.0 ! ! A18 A(5,4,13) 110.5361 -DE/DX = 0.0 ! ! A19 A(5,4,21) 56.3598 -DE/DX = 0.0 ! ! A20 A(6,4,13) 106.9947 -DE/DX = 0.0 ! ! A21 A(6,4,17) 158.5536 -DE/DX = 0.0 ! ! A22 A(6,4,21) 148.4911 -DE/DX = 0.0 ! ! A23 A(1,7,8) 116.6238 -DE/DX = 0.0 ! ! A24 A(1,7,9) 119.6021 -DE/DX = 0.0 ! ! A25 A(1,7,15) 124.8811 -DE/DX = 0.0 ! ! A26 A(8,7,9) 118.9666 -DE/DX = 0.0 ! ! A27 A(8,7,20) 83.3135 -DE/DX = 0.0 ! ! A28 A(9,7,20) 124.4155 -DE/DX = 0.0 ! ! A29 A(15,7,20) 48.3091 -DE/DX = 0.0 ! ! A30 A(7,9,10) 120.0938 -DE/DX = 0.0 ! ! A31 A(7,9,11) 118.5084 -DE/DX = 0.0 ! ! A32 A(10,9,11) 119.7789 -DE/DX = 0.0 ! ! A33 A(10,9,15) 87.4263 -DE/DX = 0.0 ! ! A34 A(10,9,16) 115.7394 -DE/DX = 0.0 ! ! A35 A(11,9,15) 98.4666 -DE/DX = 0.0 ! ! A36 A(11,9,16) 89.9077 -DE/DX = 0.0 ! ! A37 A(9,11,12) 119.7788 -DE/DX = 0.0 ! ! A38 A(9,11,13) 118.5083 -DE/DX = 0.0 ! ! A39 A(9,11,17) 89.9089 -DE/DX = 0.0 ! ! A40 A(9,11,18) 98.4679 -DE/DX = 0.0 ! ! A41 A(12,11,13) 120.0941 -DE/DX = 0.0 ! ! A42 A(12,11,17) 115.7388 -DE/DX = 0.0 ! ! A43 A(12,11,18) 87.4254 -DE/DX = 0.0 ! ! A44 A(4,13,11) 119.6014 -DE/DX = 0.0 ! ! A45 A(4,13,14) 116.6237 -DE/DX = 0.0 ! ! A46 A(4,13,18) 124.8832 -DE/DX = 0.0 ! ! A47 A(11,13,14) 118.9665 -DE/DX = 0.0 ! ! A48 A(11,13,21) 124.4165 -DE/DX = 0.0 ! ! A49 A(14,13,21) 83.3128 -DE/DX = 0.0 ! ! A50 A(18,13,21) 48.3098 -DE/DX = 0.0 ! ! A51 A(7,15,19) 112.5494 -DE/DX = 0.0 ! ! A52 A(7,15,22) 104.2322 -DE/DX = 0.0 ! ! A53 A(8,15,9) 41.8958 -DE/DX = 0.0 ! ! A54 A(8,15,19) 130.4319 -DE/DX = 0.0 ! ! A55 A(8,15,22) 83.8707 -DE/DX = 0.0 ! ! A56 A(9,15,19) 88.5362 -DE/DX = 0.0 ! ! A57 A(9,15,22) 108.8232 -DE/DX = 0.0 ! ! A58 A(16,15,19) 107.438 -DE/DX = 0.0 ! ! A59 A(16,15,22) 130.7726 -DE/DX = 0.0 ! ! A60 A(19,15,22) 121.7876 -DE/DX = 0.0 ! ! A61 A(1,16,8) 47.8215 -DE/DX = 0.0 ! ! A62 A(1,16,9) 52.6979 -DE/DX = 0.0 ! ! A63 A(1,16,15) 130.1426 -DE/DX = 0.0 ! ! A64 A(1,16,17) 91.6681 -DE/DX = 0.0 ! ! A65 A(3,16,7) 49.0319 -DE/DX = 0.0 ! ! A66 A(3,16,8) 54.7144 -DE/DX = 0.0 ! ! A67 A(3,16,9) 73.9649 -DE/DX = 0.0 ! ! A68 A(3,16,15) 142.7121 -DE/DX = 0.0 ! ! A69 A(3,16,17) 99.8301 -DE/DX = 0.0 ! ! A70 A(3,16,20) 54.6881 -DE/DX = 0.0 ! ! A71 A(7,16,17) 107.1415 -DE/DX = 0.0 ! ! A72 A(8,16,9) 45.6781 -DE/DX = 0.0 ! ! A73 A(8,16,17) 130.9686 -DE/DX = 0.0 ! ! A74 A(8,16,20) 75.9377 -DE/DX = 0.0 ! ! A75 A(9,16,17) 90.0912 -DE/DX = 0.0 ! ! A76 A(9,16,20) 118.5752 -DE/DX = 0.0 ! ! A77 A(15,16,17) 107.497 -DE/DX = 0.0 ! ! A78 A(15,16,20) 120.0192 -DE/DX = 0.0 ! ! A79 A(17,16,20) 126.6732 -DE/DX = 0.0 ! ! A80 A(4,17,11) 52.698 -DE/DX = 0.0 ! ! A81 A(4,17,14) 47.8219 -DE/DX = 0.0 ! ! A82 A(4,17,16) 91.6685 -DE/DX = 0.0 ! ! A83 A(4,17,18) 130.1428 -DE/DX = 0.0 ! ! A84 A(5,17,11) 73.9648 -DE/DX = 0.0 ! ! A85 A(5,17,13) 49.0316 -DE/DX = 0.0 ! ! A86 A(5,17,14) 54.7143 -DE/DX = 0.0 ! ! A87 A(5,17,16) 99.8302 -DE/DX = 0.0 ! ! A88 A(5,17,18) 142.7123 -DE/DX = 0.0 ! ! A89 A(5,17,21) 54.6887 -DE/DX = 0.0 ! ! A90 A(11,17,14) 45.6787 -DE/DX = 0.0 ! ! A91 A(11,17,16) 90.0922 -DE/DX = 0.0 ! ! A92 A(11,17,21) 118.5755 -DE/DX = 0.0 ! ! A93 A(13,17,16) 107.1425 -DE/DX = 0.0 ! ! A94 A(14,17,16) 130.97 -DE/DX = 0.0 ! ! A95 A(14,17,21) 75.9373 -DE/DX = 0.0 ! ! A96 A(16,17,18) 107.4969 -DE/DX = 0.0 ! ! A97 A(16,17,21) 126.6728 -DE/DX = 0.0 ! ! A98 A(18,17,21) 120.0192 -DE/DX = 0.0 ! ! A99 A(11,18,14) 41.8962 -DE/DX = 0.0 ! ! A100 A(11,18,19) 88.5368 -DE/DX = 0.0 ! ! A101 A(11,18,23) 108.8224 -DE/DX = 0.0 ! ! A102 A(13,18,19) 112.55 -DE/DX = 0.0 ! ! A103 A(13,18,23) 104.2318 -DE/DX = 0.0 ! ! A104 A(14,18,19) 130.4329 -DE/DX = 0.0 ! ! A105 A(14,18,23) 83.8702 -DE/DX = 0.0 ! ! A106 A(17,18,19) 107.438 -DE/DX = 0.0 ! ! A107 A(17,18,23) 130.7724 -DE/DX = 0.0 ! ! A108 A(19,18,23) 121.7878 -DE/DX = 0.0 ! ! A109 A(15,19,18) 109.2841 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 116.3076 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0025 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -118.8789 -DE/DX = 0.0 ! ! D4 D(2,1,4,17) -167.536 -DE/DX = 0.0 ! ! D5 D(2,1,4,21) 174.555 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.0024 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -116.3125 -DE/DX = 0.0 ! ! D8 D(3,1,4,13) 124.8111 -DE/DX = 0.0 ! ! D9 D(3,1,4,17) 76.154 -DE/DX = 0.0 ! ! D10 D(3,1,4,21) 58.245 -DE/DX = 0.0 ! ! D11 D(7,1,4,5) -124.8156 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) 118.8743 -DE/DX = 0.0 ! ! D13 D(7,1,4,13) -0.0021 -DE/DX = 0.0 ! ! D14 D(7,1,4,17) -48.6592 -DE/DX = 0.0 ! ! D15 D(7,1,4,21) -66.5682 -DE/DX = 0.0 ! ! D16 D(16,1,4,5) -76.1564 -DE/DX = 0.0 ! ! D17 D(16,1,4,6) 167.5336 -DE/DX = 0.0 ! ! D18 D(16,1,4,13) 48.6572 -DE/DX = 0.0 ! ! D19 D(16,1,4,17) 0.0 -DE/DX = 0.0 ! ! D20 D(16,1,4,21) -17.9089 -DE/DX = 0.0 ! ! D21 D(20,1,4,5) -58.2475 -DE/DX = 0.0 ! ! D22 D(20,1,4,6) -174.5575 -DE/DX = 0.0 ! ! D23 D(20,1,4,13) 66.566 -DE/DX = 0.0 ! ! D24 D(20,1,4,17) 17.9089 -DE/DX = 0.0 ! ! D25 D(20,1,4,21) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,1,7,8) -68.5023 -DE/DX = 0.0 ! ! D27 D(2,1,7,9) 86.7088 -DE/DX = 0.0 ! ! D28 D(2,1,7,15) -173.0915 -DE/DX = 0.0 ! ! D29 D(3,1,7,8) 46.11 -DE/DX = 0.0 ! ! D30 D(3,1,7,9) -158.679 -DE/DX = 0.0 ! ! D31 D(3,1,7,15) -58.4793 -DE/DX = 0.0 ! ! D32 D(4,1,7,8) 171.2854 -DE/DX = 0.0 ! ! D33 D(4,1,7,9) -33.5036 -DE/DX = 0.0 ! ! D34 D(4,1,7,15) 66.6961 -DE/DX = 0.0 ! ! D35 D(2,1,16,8) -3.0316 -DE/DX = 0.0 ! ! D36 D(2,1,16,9) 57.2995 -DE/DX = 0.0 ! ! D37 D(2,1,16,15) 31.4327 -DE/DX = 0.0 ! ! D38 D(2,1,16,17) 146.1429 -DE/DX = 0.0 ! ! D39 D(4,1,16,8) -149.1745 -DE/DX = 0.0 ! ! D40 D(4,1,16,9) -88.8434 -DE/DX = 0.0 ! ! D41 D(4,1,16,15) -114.7103 -DE/DX = 0.0 ! ! D42 D(4,1,16,17) 0.0 -DE/DX = 0.0 ! ! D43 D(1,4,13,11) 33.5068 -DE/DX = 0.0 ! ! D44 D(1,4,13,14) -171.2842 -DE/DX = 0.0 ! ! D45 D(1,4,13,18) -66.6938 -DE/DX = 0.0 ! ! D46 D(5,4,13,11) 158.6823 -DE/DX = 0.0 ! ! D47 D(5,4,13,14) -46.1088 -DE/DX = 0.0 ! ! D48 D(5,4,13,18) 58.4817 -DE/DX = 0.0 ! ! D49 D(6,4,13,11) -86.7053 -DE/DX = 0.0 ! ! D50 D(6,4,13,14) 68.5036 -DE/DX = 0.0 ! ! D51 D(6,4,13,18) 173.0941 -DE/DX = 0.0 ! ! D52 D(1,4,17,11) 88.8444 -DE/DX = 0.0 ! ! D53 D(1,4,17,14) 149.1761 -DE/DX = 0.0 ! ! D54 D(1,4,17,16) 0.0 -DE/DX = 0.0 ! ! D55 D(1,4,17,18) 114.7104 -DE/DX = 0.0 ! ! D56 D(6,4,17,11) -57.293 -DE/DX = 0.0 ! ! D57 D(6,4,17,14) 3.0387 -DE/DX = 0.0 ! ! D58 D(6,4,17,16) -146.1374 -DE/DX = 0.0 ! ! D59 D(6,4,17,18) -31.4269 -DE/DX = 0.0 ! ! D60 D(1,7,9,10) -159.1369 -DE/DX = 0.0 ! ! D61 D(1,7,9,11) 35.3948 -DE/DX = 0.0 ! ! D62 D(8,7,9,10) -4.5038 -DE/DX = 0.0 ! ! D63 D(8,7,9,11) -169.9721 -DE/DX = 0.0 ! ! D64 D(20,7,9,10) 98.083 -DE/DX = 0.0 ! ! D65 D(20,7,9,11) -67.3853 -DE/DX = 0.0 ! ! D66 D(1,7,15,19) -89.573 -DE/DX = 0.0 ! ! D67 D(1,7,15,22) 136.4989 -DE/DX = 0.0 ! ! D68 D(20,7,15,19) -124.7226 -DE/DX = 0.0 ! ! D69 D(20,7,15,22) 101.3494 -DE/DX = 0.0 ! ! D70 D(16,7,20,1) 115.4464 -DE/DX = 0.0 ! ! D71 D(7,8,15,16) 53.3591 -DE/DX = 0.0 ! ! D72 D(7,9,11,12) 165.5151 -DE/DX = 0.0 ! ! D73 D(7,9,11,13) -0.0001 -DE/DX = 0.0 ! ! D74 D(7,9,11,17) 45.5529 -DE/DX = 0.0 ! ! D75 D(7,9,11,18) 73.6317 -DE/DX = 0.0 ! ! D76 D(10,9,11,12) -0.0001 -DE/DX = 0.0 ! ! D77 D(10,9,11,13) -165.5153 -DE/DX = 0.0 ! ! D78 D(10,9,11,17) -119.9624 -DE/DX = 0.0 ! ! D79 D(10,9,11,18) -91.8835 -DE/DX = 0.0 ! ! D80 D(15,9,11,12) 91.8836 -DE/DX = 0.0 ! ! D81 D(15,9,11,13) -73.6315 -DE/DX = 0.0 ! ! D82 D(15,9,11,17) -28.0786 -DE/DX = 0.0 ! ! D83 D(15,9,11,18) 0.0003 -DE/DX = 0.0 ! ! D84 D(16,9,11,12) 119.9621 -DE/DX = 0.0 ! ! D85 D(16,9,11,13) -45.5531 -DE/DX = 0.0 ! ! D86 D(16,9,11,17) -0.0001 -DE/DX = 0.0 ! ! D87 D(16,9,11,18) 28.0787 -DE/DX = 0.0 ! ! D88 D(10,9,15,8) -95.0217 -DE/DX = 0.0 ! ! D89 D(10,9,15,19) 84.9172 -DE/DX = 0.0 ! ! D90 D(10,9,15,22) -38.3132 -DE/DX = 0.0 ! ! D91 D(11,9,15,8) 145.2464 -DE/DX = 0.0 ! ! D92 D(11,9,15,19) -34.8147 -DE/DX = 0.0 ! ! D93 D(11,9,15,22) -158.0451 -DE/DX = 0.0 ! ! D94 D(10,9,16,1) -144.5649 -DE/DX = 0.0 ! ! D95 D(10,9,16,3) -136.3869 -DE/DX = 0.0 ! ! D96 D(10,9,16,8) -80.403 -DE/DX = 0.0 ! ! D97 D(10,9,16,17) 123.4074 -DE/DX = 0.0 ! ! D98 D(10,9,16,20) -103.6739 -DE/DX = 0.0 ! ! D99 D(11,9,16,1) 92.028 -DE/DX = 0.0 ! ! D100 D(11,9,16,3) 100.2059 -DE/DX = 0.0 ! ! D101 D(11,9,16,8) 156.1899 -DE/DX = 0.0 ! ! D102 D(11,9,16,17) 0.0003 -DE/DX = 0.0 ! ! D103 D(11,9,16,20) 132.919 -DE/DX = 0.0 ! ! D104 D(9,11,13,4) -35.3957 -DE/DX = 0.0 ! ! D105 D(9,11,13,14) 169.9734 -DE/DX = 0.0 ! ! D106 D(9,11,13,21) 67.387 -DE/DX = 0.0 ! ! D107 D(12,11,13,4) 159.1361 -DE/DX = 0.0 ! ! D108 D(12,11,13,14) 4.5052 -DE/DX = 0.0 ! ! D109 D(12,11,13,21) -98.0812 -DE/DX = 0.0 ! ! D110 D(9,11,17,4) -92.0271 -DE/DX = 0.0 ! ! D111 D(9,11,17,5) -100.2052 -DE/DX = 0.0 ! ! D112 D(9,11,17,14) -156.1892 -DE/DX = 0.0 ! ! D113 D(9,11,17,16) 0.0003 -DE/DX = 0.0 ! ! D114 D(9,11,17,21) -132.9188 -DE/DX = 0.0 ! ! D115 D(12,11,17,4) 144.5654 -DE/DX = 0.0 ! ! D116 D(12,11,17,5) 136.3873 -DE/DX = 0.0 ! ! D117 D(12,11,17,14) 80.4033 -DE/DX = 0.0 ! ! D118 D(12,11,17,16) -123.4072 -DE/DX = 0.0 ! ! D119 D(12,11,17,21) 103.6737 -DE/DX = 0.0 ! ! D120 D(9,11,18,14) -145.246 -DE/DX = 0.0 ! ! D121 D(9,11,18,19) 34.8141 -DE/DX = 0.0 ! ! D122 D(9,11,18,23) 158.0449 -DE/DX = 0.0 ! ! D123 D(12,11,18,14) 95.0223 -DE/DX = 0.0 ! ! D124 D(12,11,18,19) -84.9175 -DE/DX = 0.0 ! ! D125 D(12,11,18,23) 38.3132 -DE/DX = 0.0 ! ! D126 D(4,13,18,19) 89.5713 -DE/DX = 0.0 ! ! D127 D(4,13,18,23) -136.5003 -DE/DX = 0.0 ! ! D128 D(21,13,18,19) 124.7221 -DE/DX = 0.0 ! ! D129 D(21,13,18,23) -101.3494 -DE/DX = 0.0 ! ! D130 D(17,13,21,4) -115.4462 -DE/DX = 0.0 ! ! D131 D(13,14,17,18) 114.6011 -DE/DX = 0.0 ! ! D132 D(19,15,16,1) 102.2657 -DE/DX = 0.0 ! ! D133 D(19,15,16,3) 129.6529 -DE/DX = 0.0 ! ! D134 D(19,15,16,17) -5.5398 -DE/DX = 0.0 ! ! D135 D(19,15,16,20) -160.4154 -DE/DX = 0.0 ! ! D136 D(22,15,16,1) -77.241 -DE/DX = 0.0 ! ! D137 D(22,15,16,3) -49.8539 -DE/DX = 0.0 ! ! D138 D(22,15,16,17) 174.9535 -DE/DX = 0.0 ! ! D139 D(22,15,16,20) 20.0778 -DE/DX = 0.0 ! ! D140 D(7,15,19,18) 63.9303 -DE/DX = 0.0 ! ! D141 D(8,15,19,18) 77.4312 -DE/DX = 0.0 ! ! D142 D(9,15,19,18) 77.3776 -DE/DX = 0.0 ! ! D143 D(16,15,19,18) 9.1551 -DE/DX = 0.0 ! ! D144 D(22,15,19,18) -171.2843 -DE/DX = 0.0 ! ! D145 D(1,16,17,4) 0.0 -DE/DX = 0.0 ! ! D146 D(1,16,17,5) 21.0531 -DE/DX = 0.0 ! ! D147 D(1,16,17,11) -52.6828 -DE/DX = 0.0 ! ! D148 D(1,16,17,13) -28.9384 -DE/DX = 0.0 ! ! D149 D(1,16,17,14) -30.1924 -DE/DX = 0.0 ! ! D150 D(1,16,17,18) -133.2701 -DE/DX = 0.0 ! ! D151 D(1,16,17,21) 74.0125 -DE/DX = 0.0 ! ! D152 D(3,16,17,4) -21.0531 -DE/DX = 0.0 ! ! D153 D(3,16,17,5) 0.0 -DE/DX = 0.0 ! ! D154 D(3,16,17,11) -73.7359 -DE/DX = 0.0 ! ! D155 D(3,16,17,13) -49.9915 -DE/DX = 0.0 ! ! D156 D(3,16,17,14) -51.2455 -DE/DX = 0.0 ! ! D157 D(3,16,17,18) -154.3232 -DE/DX = 0.0 ! ! D158 D(3,16,17,21) 52.9593 -DE/DX = 0.0 ! ! D159 D(7,16,17,4) 28.9387 -DE/DX = 0.0 ! ! D160 D(7,16,17,5) 49.9918 -DE/DX = 0.0 ! ! D161 D(7,16,17,11) -23.7441 -DE/DX = 0.0 ! ! D162 D(7,16,17,13) 0.0003 -DE/DX = 0.0 ! ! D163 D(7,16,17,14) -1.2537 -DE/DX = 0.0 ! ! D164 D(7,16,17,18) -104.3314 -DE/DX = 0.0 ! ! D165 D(7,16,17,21) 102.9512 -DE/DX = 0.0 ! ! D166 D(8,16,17,4) 30.1931 -DE/DX = 0.0 ! ! D167 D(8,16,17,5) 51.2462 -DE/DX = 0.0 ! ! D168 D(8,16,17,11) -22.4897 -DE/DX = 0.0 ! ! D169 D(8,16,17,13) 1.2547 -DE/DX = 0.0 ! ! D170 D(8,16,17,14) 0.0007 -DE/DX = 0.0 ! ! D171 D(8,16,17,18) -103.077 -DE/DX = 0.0 ! ! D172 D(8,16,17,21) 104.2056 -DE/DX = 0.0 ! ! D173 D(9,16,17,4) 52.6827 -DE/DX = 0.0 ! ! D174 D(9,16,17,5) 73.7358 -DE/DX = 0.0 ! ! D175 D(9,16,17,11) -0.0001 -DE/DX = 0.0 ! ! D176 D(9,16,17,13) 23.7443 -DE/DX = 0.0 ! ! D177 D(9,16,17,14) 22.4903 -DE/DX = 0.0 ! ! D178 D(9,16,17,18) -80.5874 -DE/DX = 0.0 ! ! D179 D(9,16,17,21) 126.6951 -DE/DX = 0.0 ! ! D180 D(15,16,17,4) 133.2699 -DE/DX = 0.0 ! ! D181 D(15,16,17,5) 154.3229 -DE/DX = 0.0 ! ! D182 D(15,16,17,11) 80.587 -DE/DX = 0.0 ! ! D183 D(15,16,17,13) 104.3314 -DE/DX = 0.0 ! ! D184 D(15,16,17,14) 103.0774 -DE/DX = 0.0 ! ! D185 D(15,16,17,18) -0.0002 -DE/DX = 0.0 ! ! D186 D(15,16,17,21) -152.7177 -DE/DX = 0.0 ! ! D187 D(20,16,17,4) -74.0115 -DE/DX = 0.0 ! ! D188 D(20,16,17,5) -52.9584 -DE/DX = 0.0 ! ! D189 D(20,16,17,11) -126.6943 -DE/DX = 0.0 ! ! D190 D(20,16,17,13) -102.9499 -DE/DX = 0.0 ! ! D191 D(20,16,17,14) -104.2039 -DE/DX = 0.0 ! ! D192 D(20,16,17,18) 152.7184 -DE/DX = 0.0 ! ! D193 D(20,16,17,21) 0.001 -DE/DX = 0.0 ! ! D194 D(4,17,18,19) -102.2658 -DE/DX = 0.0 ! ! D195 D(4,17,18,23) 77.2405 -DE/DX = 0.0 ! ! D196 D(5,17,18,19) -129.6527 -DE/DX = 0.0 ! ! D197 D(5,17,18,23) 49.8536 -DE/DX = 0.0 ! ! D198 D(16,17,18,19) 5.5402 -DE/DX = 0.0 ! ! D199 D(16,17,18,23) -174.9535 -DE/DX = 0.0 ! ! D200 D(21,17,18,19) 160.4146 -DE/DX = 0.0 ! ! D201 D(21,17,18,23) -20.0791 -DE/DX = 0.0 ! ! D202 D(11,18,19,15) -77.3778 -DE/DX = 0.0 ! ! D203 D(13,18,19,15) -63.9299 -DE/DX = 0.0 ! ! D204 D(14,18,19,15) -77.4305 -DE/DX = 0.0 ! ! D205 D(17,18,19,15) -9.1553 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:14:22 2013.