Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385396/Gau-586958.inp" -scrdir="/scratch/webmo-1704971/385396/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 586960. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jun-2026 ****************************************** ----------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413 ----------------------------------------------- 1/18=20,19=15,26=3,38=1,112=413000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- C11H13O3N piperonal O-NMe acetal conformer 3 413 K -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 6 A8 7 D7 0 C 10 B10 5 A9 6 D8 0 O 4 B11 5 A10 6 D9 0 H 11 B12 12 A11 4 D10 0 H 11 B13 12 A12 4 D11 0 H 3 B14 4 A13 5 D12 0 O 1 B15 2 A14 3 D13 0 C 16 B16 1 A15 2 D14 0 C 17 B17 16 A16 1 D15 0 N 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 20 B21 19 A20 18 D19 0 H 20 B22 19 A21 18 D20 0 H 18 B23 17 A22 16 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 1 D23 0 H 17 B26 16 A25 1 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.5079 B2 1.40715 B3 1.37113 B4 1.39017 B5 1.37344 B6 1.4042 B7 1.08374 B8 1.08185 B9 1.37365 B10 1.43326 B11 1.37646 B12 1.08925 B13 1.09617 B14 1.08121 B15 1.42837 B16 1.43594 B17 1.52506 B18 1.4582 B19 1.45179 B20 1.09071 B21 1.09123 B22 1.10402 B23 1.09164 B24 1.10424 B25 1.09347 B26 1.09212 B27 1.10763 A1 119.44835 A2 117.07971 A3 122.19946 A4 121.78257 A5 116.60975 A6 118.98144 A7 121.56896 A8 128.51459 A9 105.41475 A10 109.44536 A11 109.47036 A12 109.45195 A13 122.01894 A14 110.84193 A15 109.0031 A16 104.7626 A17 101.38049 A18 114.68415 A19 109.79205 A20 109.53337 A21 112.62677 A22 113.17642 A23 110.85935 A24 108.73562 A25 109.31506 A26 108.64262 D1 -179.55791 D2 0.099 D3 0.07816 D4 -0.14014 D5 179.88483 D6 179.58154 D7 -178.18636 D8 -172.48406 D9 -178.29081 D10 133.82915 D11 -103.56799 D12 -179.95172 D13 64.38941 D14 -142.84971 D15 -5.15289 D16 27.97318 D17 -165.55184 D18 179.25308 D19 -62.17441 D20 58.36238 D21 147.13622 D22 -90.89828 D23 114.57782 D24 -126.45831 D25 -176.65762 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 estimate D2E/DX2 ! ! R2 R(1,16) 1.4284 estimate D2E/DX2 ! ! R3 R(1,19) 1.4623 estimate D2E/DX2 ! ! R4 R(1,28) 1.1076 estimate D2E/DX2 ! ! R5 R(2,3) 1.4071 estimate D2E/DX2 ! ! R6 R(2,7) 1.3894 estimate D2E/DX2 ! ! R7 R(3,4) 1.3711 estimate D2E/DX2 ! ! R8 R(3,15) 1.0812 estimate D2E/DX2 ! ! R9 R(4,5) 1.3902 estimate D2E/DX2 ! ! R10 R(4,12) 1.3765 estimate D2E/DX2 ! ! R11 R(5,6) 1.3734 estimate D2E/DX2 ! ! R12 R(5,10) 1.3737 estimate D2E/DX2 ! ! R13 R(6,7) 1.4042 estimate D2E/DX2 ! ! R14 R(6,9) 1.0819 estimate D2E/DX2 ! ! R15 R(7,8) 1.0837 estimate D2E/DX2 ! ! R16 R(10,11) 1.4333 estimate D2E/DX2 ! ! R17 R(11,12) 1.4307 estimate D2E/DX2 ! ! R18 R(11,13) 1.0892 estimate D2E/DX2 ! ! R19 R(11,14) 1.0962 estimate D2E/DX2 ! ! R20 R(16,17) 1.4359 estimate D2E/DX2 ! ! R21 R(17,18) 1.5251 estimate D2E/DX2 ! ! R22 R(17,26) 1.0935 estimate D2E/DX2 ! ! R23 R(17,27) 1.0921 estimate D2E/DX2 ! ! R24 R(18,19) 1.4582 estimate D2E/DX2 ! ! R25 R(18,24) 1.0916 estimate D2E/DX2 ! ! R26 R(18,25) 1.1042 estimate D2E/DX2 ! ! R27 R(19,20) 1.4518 estimate D2E/DX2 ! ! R28 R(20,21) 1.0907 estimate D2E/DX2 ! ! R29 R(20,22) 1.0912 estimate D2E/DX2 ! ! R30 R(20,23) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,16) 110.8419 estimate D2E/DX2 ! ! A2 A(2,1,19) 113.8872 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.6426 estimate D2E/DX2 ! ! A4 A(16,1,19) 104.3239 estimate D2E/DX2 ! ! A5 A(16,1,28) 108.3574 estimate D2E/DX2 ! ! A6 A(19,1,28) 110.6263 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.4483 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0971 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.4514 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.0797 estimate D2E/DX2 ! ! A11 A(2,3,15) 120.9013 estimate D2E/DX2 ! ! A12 A(4,3,15) 122.0189 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.1995 estimate D2E/DX2 ! ! A14 A(3,4,12) 128.3316 estimate D2E/DX2 ! ! A15 A(5,4,12) 109.4454 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.7826 estimate D2E/DX2 ! ! A17 A(4,5,10) 109.6793 estimate D2E/DX2 ! ! A18 A(6,5,10) 128.5146 estimate D2E/DX2 ! ! A19 A(5,6,7) 116.6098 estimate D2E/DX2 ! ! A20 A(5,6,9) 121.569 estimate D2E/DX2 ! ! A21 A(7,6,9) 121.8207 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.8768 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.1416 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.9814 estimate D2E/DX2 ! ! A25 A(5,10,11) 105.4148 estimate D2E/DX2 ! ! A26 A(10,11,12) 107.5935 estimate D2E/DX2 ! ! A27 A(10,11,13) 109.3764 estimate D2E/DX2 ! ! A28 A(10,11,14) 109.2681 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.4519 estimate D2E/DX2 ! ! A31 A(13,11,14) 111.5921 estimate D2E/DX2 ! ! A32 A(4,12,11) 105.4889 estimate D2E/DX2 ! ! A33 A(1,16,17) 109.0031 estimate D2E/DX2 ! ! A34 A(16,17,18) 104.7626 estimate D2E/DX2 ! ! A35 A(16,17,26) 108.7356 estimate D2E/DX2 ! ! A36 A(16,17,27) 109.3151 estimate D2E/DX2 ! ! A37 A(18,17,26) 111.8573 estimate D2E/DX2 ! ! A38 A(18,17,27) 112.9473 estimate D2E/DX2 ! ! A39 A(26,17,27) 109.0591 estimate D2E/DX2 ! ! A40 A(17,18,19) 101.3805 estimate D2E/DX2 ! ! A41 A(17,18,24) 113.1764 estimate D2E/DX2 ! ! A42 A(17,18,25) 110.8593 estimate D2E/DX2 ! ! A43 A(19,18,24) 111.1925 estimate D2E/DX2 ! ! A44 A(19,18,25) 111.8431 estimate D2E/DX2 ! ! A45 A(24,18,25) 108.3395 estimate D2E/DX2 ! ! A46 A(1,19,18) 103.6886 estimate D2E/DX2 ! ! A47 A(1,19,20) 114.3769 estimate D2E/DX2 ! ! A48 A(18,19,20) 114.6842 estimate D2E/DX2 ! ! A49 A(19,20,21) 109.792 estimate D2E/DX2 ! ! A50 A(19,20,22) 109.5334 estimate D2E/DX2 ! ! A51 A(19,20,23) 112.6268 estimate D2E/DX2 ! ! A52 A(21,20,22) 108.1136 estimate D2E/DX2 ! ! A53 A(21,20,23) 108.3983 estimate D2E/DX2 ! ! A54 A(22,20,23) 108.2617 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 64.3894 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -114.9631 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -52.8769 estimate D2E/DX2 ! ! D4 D(19,1,2,7) 127.7707 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -176.6576 estimate D2E/DX2 ! ! D6 D(28,1,2,7) 3.9899 estimate D2E/DX2 ! ! D7 D(2,1,16,17) -142.8497 estimate D2E/DX2 ! ! D8 D(19,1,16,17) -19.8661 estimate D2E/DX2 ! ! D9 D(28,1,16,17) 98.0254 estimate D2E/DX2 ! ! D10 D(2,1,19,18) 159.0314 estimate D2E/DX2 ! ! D11 D(2,1,19,20) -75.3589 estimate D2E/DX2 ! ! D12 D(16,1,19,18) 38.0547 estimate D2E/DX2 ! ! D13 D(16,1,19,20) 163.6644 estimate D2E/DX2 ! ! D14 D(28,1,19,18) -78.2678 estimate D2E/DX2 ! ! D15 D(28,1,19,20) 47.3419 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.5579 estimate D2E/DX2 ! ! D17 D(1,2,3,15) 0.4922 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -0.2078 estimate D2E/DX2 ! ! D19 D(7,2,3,15) 179.8423 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 179.4946 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.3623 estimate D2E/DX2 ! ! D22 D(3,2,7,6) 0.1487 estimate D2E/DX2 ! ! D23 D(3,2,7,8) -179.7082 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.099 estimate D2E/DX2 ! ! D25 D(2,3,4,12) 178.1382 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -179.9517 estimate D2E/DX2 ! ! D27 D(15,3,4,12) -1.9125 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0782 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 178.4547 estimate D2E/DX2 ! ! D30 D(12,4,5,6) -178.2908 estimate D2E/DX2 ! ! D31 D(12,4,5,10) 0.0857 estimate D2E/DX2 ! ! D32 D(3,4,12,11) 172.3266 estimate D2E/DX2 ! ! D33 D(5,4,12,11) -9.4329 estimate D2E/DX2 ! ! D34 D(4,5,6,7) -0.1401 estimate D2E/DX2 ! ! D35 D(4,5,6,9) 179.5815 estimate D2E/DX2 ! ! D36 D(10,5,6,7) -178.1864 estimate D2E/DX2 ! ! D37 D(10,5,6,9) 1.5353 estimate D2E/DX2 ! ! D38 D(4,5,10,11) 9.2797 estimate D2E/DX2 ! ! D39 D(6,5,10,11) -172.4841 estimate D2E/DX2 ! ! D40 D(5,6,7,2) 0.0277 estimate D2E/DX2 ! ! D41 D(5,6,7,8) 179.8848 estimate D2E/DX2 ! ! D42 D(9,6,7,2) -179.6932 estimate D2E/DX2 ! ! D43 D(9,6,7,8) 0.1639 estimate D2E/DX2 ! ! D44 D(5,10,11,12) -15.0037 estimate D2E/DX2 ! ! D45 D(5,10,11,13) -133.8332 estimate D2E/DX2 ! ! D46 D(5,10,11,14) 103.7428 estimate D2E/DX2 ! ! D47 D(10,11,12,4) 15.0604 estimate D2E/DX2 ! ! D48 D(13,11,12,4) 133.8291 estimate D2E/DX2 ! ! D49 D(14,11,12,4) -103.568 estimate D2E/DX2 ! ! D50 D(1,16,17,18) -5.1529 estimate D2E/DX2 ! ! D51 D(1,16,17,26) 114.5778 estimate D2E/DX2 ! ! D52 D(1,16,17,27) -126.4583 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 27.9732 estimate D2E/DX2 ! ! D54 D(16,17,18,24) 147.1362 estimate D2E/DX2 ! ! D55 D(16,17,18,25) -90.8983 estimate D2E/DX2 ! ! D56 D(26,17,18,19) -89.6463 estimate D2E/DX2 ! ! D57 D(26,17,18,24) 29.5167 estimate D2E/DX2 ! ! D58 D(26,17,18,25) 151.4822 estimate D2E/DX2 ! ! D59 D(27,17,18,19) 146.8558 estimate D2E/DX2 ! ! D60 D(27,17,18,24) -93.9811 estimate D2E/DX2 ! ! D61 D(27,17,18,25) 27.9844 estimate D2E/DX2 ! ! D62 D(17,18,19,1) -40.1386 estimate D2E/DX2 ! ! D63 D(17,18,19,20) -165.5518 estimate D2E/DX2 ! ! D64 D(24,18,19,1) -160.7104 estimate D2E/DX2 ! ! D65 D(24,18,19,20) 73.8763 estimate D2E/DX2 ! ! D66 D(25,18,19,1) 78.0251 estimate D2E/DX2 ! ! D67 D(25,18,19,20) -47.3881 estimate D2E/DX2 ! ! D68 D(1,19,20,21) 59.636 estimate D2E/DX2 ! ! D69 D(1,19,20,22) 178.2085 estimate D2E/DX2 ! ! D70 D(1,19,20,23) -61.2547 estimate D2E/DX2 ! ! D71 D(18,19,20,21) 179.2531 estimate D2E/DX2 ! ! D72 D(18,19,20,22) -62.1744 estimate D2E/DX2 ! ! D73 D(18,19,20,23) 58.3624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 167 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507901 3 6 0 1.225342 0.000000 2.199708 4 6 0 1.168693 -0.009420 3.569631 5 6 0 -0.037253 -0.020673 4.261115 6 6 0 -1.245527 -0.024595 3.608133 7 6 0 -1.202016 -0.013585 2.204648 8 1 0 -2.133275 -0.018125 1.650375 9 1 0 -2.181944 -0.040091 4.149692 10 8 0 0.204828 -0.063203 5.612599 11 6 0 1.615955 0.144324 5.753580 12 8 0 2.211798 -0.046572 4.466955 13 1 0 2.020540 -0.586092 6.453053 14 1 0 1.798592 1.170904 6.091764 15 1 0 2.164966 0.007970 1.664856 16 8 0 0.577015 -1.203753 -0.508200 17 6 0 1.338836 -0.896194 -1.685897 18 6 0 1.078333 0.584550 -1.941531 19 7 0 0.806972 1.066114 -0.592158 20 6 0 0.199187 2.383051 -0.529184 21 1 0 0.019707 2.657618 0.511031 22 1 0 0.878289 3.119389 -0.962105 23 1 0 -0.759838 2.434721 -1.073660 24 1 0 1.933599 1.101710 -2.380558 25 1 0 0.209437 0.721401 -2.609092 26 1 0 2.394807 -1.094650 -1.482886 27 1 0 1.007468 -1.534872 -2.507485 28 1 0 -1.047732 0.061189 -0.354071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517972 1.407147 0.000000 4 C 3.756088 2.369950 1.371125 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441909 2.844198 2.414575 1.373436 7 C 2.511076 1.389419 2.427401 2.735591 2.363425 8 H 2.697207 2.138104 3.403293 3.819242 3.348026 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110291 3.562761 2.259568 1.373652 11 C 5.977945 4.545100 3.578186 2.234573 2.233333 12 O 4.984767 3.694620 2.472988 1.376459 2.258599 13 H 6.787340 5.374069 4.366553 3.061425 3.059216 14 H 6.458757 5.061398 4.104599 2.855012 2.853324 15 H 2.731096 2.170663 1.081214 2.149658 3.404578 16 O 1.428368 2.417981 3.033500 4.290131 4.952108 17 C 2.331929 3.577148 3.989232 5.332531 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313710 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455121 5.514564 6.162811 23 H 2.767303 3.629005 4.536932 5.590457 5.917002 24 H 3.258777 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967599 6.295306 6.914569 26 H 3.021971 3.984741 4.015894 5.311215 6.329446 27 H 3.107781 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137387 3.419415 4.506990 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083735 0.000000 9 H 1.081851 2.178108 2.499887 0.000000 10 O 2.474450 3.687248 4.600866 2.799519 0.000000 11 C 3.580441 4.534404 5.560523 4.126803 1.433257 12 O 3.562464 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362982 6.375146 4.823325 2.067992 14 H 4.106616 5.051369 6.049736 4.591602 2.071884 15 H 3.925411 3.410046 4.298345 5.007230 4.408161 16 O 4.653631 3.455575 3.662081 5.537321 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855866 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782152 6.611028 21 H 4.288021 3.390615 3.618429 5.036343 5.784732 22 H 5.939891 4.916454 5.073319 6.743724 7.335474 23 H 5.310680 4.115462 3.914479 5.952351 7.202518 24 H 6.873124 5.665693 5.834545 7.802920 8.260522 25 H 6.428633 5.069960 4.917139 7.209697 8.259045 26 H 6.349450 5.263434 5.610682 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089247 2.066942 0.000000 14 H 1.096171 2.071954 1.807436 0.000000 15 H 4.127672 2.803021 4.827070 4.591750 0.000000 16 O 6.488960 5.363185 7.136128 7.119746 2.951616 17 C 7.517000 6.272280 8.173334 8.060787 3.567569 18 C 7.726420 6.538482 8.528024 8.086805 3.810412 19 N 6.463168 5.367143 7.337406 6.757892 2.838649 20 C 6.818524 5.908898 7.802870 6.918407 3.784060 21 H 6.029012 5.269463 7.059222 6.043123 3.599178 22 H 7.382114 6.424659 8.367790 7.375678 4.270526 23 H 7.582976 6.759131 8.573636 7.712724 4.684343 24 H 8.196444 6.948696 8.993827 8.473680 4.197043 25 H 8.499741 7.393894 9.333387 8.856205 4.753915 26 H 7.382961 6.044217 7.961020 7.928652 3.343183 27 H 8.451932 7.232445 9.067400 9.049541 4.596585 28 H 6.663749 5.820519 7.494679 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435943 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283030 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265150 2.197253 1.091641 2.113985 2.842113 25 H 2.873165 2.178175 1.104240 2.131642 2.662179 26 H 2.065497 1.093468 2.182469 2.825512 4.221930 27 H 2.071731 1.092118 2.194829 3.236326 4.462859 28 H 2.064858 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766501 0.000000 23 H 1.780062 1.778953 0.000000 24 H 3.800674 2.682670 3.277118 0.000000 25 H 3.676968 2.985008 2.496499 1.780336 0.000000 26 H 4.867886 4.508788 4.751390 2.417132 3.056505 27 H 5.259665 4.905816 4.575685 2.797390 2.395401 28 H 2.937561 3.664948 2.496867 3.752022 2.664859 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364692 -0.112422 11 6 0 -3.982635 -0.941271 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724759 -1.504847 -0.103201 14 1 0 -4.265452 -0.844638 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613907 0.3259063 0.3131519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1007.4325496764 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 483 RedAO= T EigKep= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -707.584324888 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0040 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17306 -19.17144 -19.12477 -14.31549 -10.29440 Alpha occ. eigenvalues -- -10.25122 -10.23673 -10.23505 -10.21841 -10.20198 Alpha occ. eigenvalues -- -10.19336 -10.18083 -10.17953 -10.17759 -10.17696 Alpha occ. eigenvalues -- -1.13337 -1.05254 -1.04181 -0.91973 -0.86928 Alpha occ. eigenvalues -- -0.79042 -0.76212 -0.74840 -0.70957 -0.68065 Alpha occ. eigenvalues -- -0.63597 -0.62993 -0.61582 -0.59059 -0.53696 Alpha occ. eigenvalues -- -0.53013 -0.52530 -0.51115 -0.50376 -0.47901 Alpha occ. eigenvalues -- -0.46229 -0.45294 -0.44956 -0.43823 -0.42330 Alpha occ. eigenvalues -- -0.41534 -0.40080 -0.39680 -0.39359 -0.38840 Alpha occ. eigenvalues -- -0.37456 -0.37393 -0.36878 -0.35454 -0.33138 Alpha occ. eigenvalues -- -0.32127 -0.26675 -0.25010 -0.23479 -0.21783 Alpha virt. eigenvalues -- -0.01832 -0.00386 0.00191 0.01024 0.01555 Alpha virt. eigenvalues -- 0.02017 0.02573 0.02964 0.03770 0.03916 Alpha virt. eigenvalues -- 0.04278 0.04531 0.05485 0.06017 0.06398 Alpha virt. eigenvalues -- 0.07175 0.07431 0.08044 0.08538 0.09407 Alpha virt. eigenvalues -- 0.09612 0.10315 0.11003 0.11394 0.11869 Alpha virt. eigenvalues -- 0.12731 0.13036 0.13155 0.13733 0.14385 Alpha virt. eigenvalues -- 0.14695 0.14847 0.15260 0.15645 0.16355 Alpha virt. eigenvalues -- 0.16890 0.17226 0.17553 0.18021 0.18192 Alpha virt. eigenvalues -- 0.18796 0.19094 0.19345 0.19862 0.19948 Alpha virt. eigenvalues -- 0.20521 0.20729 0.21143 0.21443 0.22001 Alpha virt. eigenvalues -- 0.22551 0.22874 0.23573 0.23638 0.23730 Alpha virt. eigenvalues -- 0.24718 0.25299 0.25686 0.25928 0.26395 Alpha virt. eigenvalues -- 0.27235 0.27367 0.28170 0.28780 0.28976 Alpha virt. eigenvalues -- 0.29415 0.29603 0.29837 0.30432 0.30785 Alpha virt. eigenvalues -- 0.31164 0.31642 0.32138 0.32640 0.32858 Alpha virt. eigenvalues -- 0.33812 0.34331 0.34554 0.35576 0.36339 Alpha virt. eigenvalues -- 0.37620 0.37720 0.38814 0.40202 0.40533 Alpha virt. eigenvalues -- 0.40999 0.43093 0.43720 0.45387 0.46173 Alpha virt. eigenvalues -- 0.46697 0.46992 0.48143 0.48928 0.49608 Alpha virt. eigenvalues -- 0.50430 0.51269 0.51878 0.52503 0.53492 Alpha virt. eigenvalues -- 0.53556 0.55017 0.55283 0.56473 0.57097 Alpha virt. eigenvalues -- 0.58447 0.58845 0.59820 0.60358 0.61006 Alpha virt. eigenvalues -- 0.61914 0.62696 0.63745 0.64308 0.64588 Alpha virt. eigenvalues -- 0.64882 0.66138 0.66313 0.66777 0.67051 Alpha virt. eigenvalues -- 0.68303 0.68559 0.69224 0.69891 0.70113 Alpha virt. eigenvalues -- 0.70635 0.71401 0.71873 0.72419 0.73137 Alpha virt. eigenvalues -- 0.73940 0.74592 0.75562 0.76269 0.77527 Alpha virt. eigenvalues -- 0.78532 0.79851 0.80459 0.81308 0.82094 Alpha virt. eigenvalues -- 0.82435 0.83697 0.84853 0.85812 0.86404 Alpha virt. eigenvalues -- 0.87506 0.89176 0.89982 0.90821 0.91421 Alpha virt. eigenvalues -- 0.93898 0.94200 0.95281 0.96487 0.97811 Alpha virt. eigenvalues -- 0.98696 1.00641 1.01444 1.02205 1.02899 Alpha virt. eigenvalues -- 1.03914 1.05155 1.05878 1.07191 1.07991 Alpha virt. eigenvalues -- 1.09443 1.10473 1.11444 1.13065 1.13634 Alpha virt. eigenvalues -- 1.14294 1.15110 1.15453 1.17341 1.19199 Alpha virt. eigenvalues -- 1.19634 1.19817 1.20500 1.21940 1.22604 Alpha virt. eigenvalues -- 1.22938 1.23792 1.24480 1.25950 1.26914 Alpha virt. eigenvalues -- 1.28375 1.29930 1.30969 1.31459 1.33116 Alpha virt. eigenvalues -- 1.33297 1.34671 1.36610 1.36800 1.37255 Alpha virt. eigenvalues -- 1.38521 1.38720 1.42145 1.42465 1.44087 Alpha virt. eigenvalues -- 1.44728 1.46727 1.47907 1.49624 1.50166 Alpha virt. eigenvalues -- 1.51859 1.52622 1.55195 1.57231 1.58502 Alpha virt. eigenvalues -- 1.58634 1.61965 1.63863 1.64985 1.66343 Alpha virt. eigenvalues -- 1.67701 1.70374 1.71767 1.72964 1.74619 Alpha virt. eigenvalues -- 1.75187 1.75478 1.78565 1.79854 1.80833 Alpha virt. eigenvalues -- 1.82560 1.83628 1.85120 1.85626 1.86707 Alpha virt. eigenvalues -- 1.87924 1.89659 1.92336 1.95439 1.95962 Alpha virt. eigenvalues -- 1.97844 1.98135 1.99353 2.00215 2.02106 Alpha virt. eigenvalues -- 2.05919 2.06591 2.10334 2.13096 2.16100 Alpha virt. eigenvalues -- 2.18680 2.19900 2.20882 2.21551 2.22679 Alpha virt. eigenvalues -- 2.24536 2.24776 2.26509 2.27485 2.28854 Alpha virt. eigenvalues -- 2.31209 2.32680 2.36324 2.36677 2.37489 Alpha virt. eigenvalues -- 2.38771 2.40081 2.42092 2.42814 2.43867 Alpha virt. eigenvalues -- 2.46449 2.47234 2.48350 2.51429 2.53028 Alpha virt. eigenvalues -- 2.55160 2.58585 2.60666 2.61313 2.63850 Alpha virt. eigenvalues -- 2.64550 2.67515 2.70594 2.72367 2.73168 Alpha virt. eigenvalues -- 2.76578 2.78281 2.78945 2.81108 2.81897 Alpha virt. eigenvalues -- 2.85790 2.87356 2.88952 2.91995 2.92777 Alpha virt. eigenvalues -- 2.93623 2.94757 2.96628 2.99515 3.02589 Alpha virt. eigenvalues -- 3.07178 3.08240 3.10917 3.12073 3.13669 Alpha virt. eigenvalues -- 3.16752 3.18151 3.19569 3.22886 3.24539 Alpha virt. eigenvalues -- 3.25420 3.28226 3.28881 3.29665 3.30554 Alpha virt. eigenvalues -- 3.31786 3.32848 3.33915 3.34732 3.35762 Alpha virt. eigenvalues -- 3.35975 3.37025 3.38907 3.40433 3.41325 Alpha virt. eigenvalues -- 3.41892 3.42497 3.44312 3.45912 3.48325 Alpha virt. eigenvalues -- 3.50278 3.50826 3.51755 3.52958 3.53658 Alpha virt. eigenvalues -- 3.55692 3.57637 3.57932 3.58269 3.60139 Alpha virt. eigenvalues -- 3.61430 3.63047 3.64658 3.65016 3.65834 Alpha virt. eigenvalues -- 3.66371 3.68189 3.69225 3.69864 3.70569 Alpha virt. eigenvalues -- 3.73116 3.76129 3.77332 3.78096 3.81082 Alpha virt. eigenvalues -- 3.81932 3.83986 3.85959 3.87977 3.89246 Alpha virt. eigenvalues -- 3.91185 3.96040 3.96756 3.99992 4.03277 Alpha virt. eigenvalues -- 4.06624 4.07700 4.08915 4.14510 4.16076 Alpha virt. eigenvalues -- 4.17476 4.18075 4.20617 4.23844 4.27106 Alpha virt. eigenvalues -- 4.31230 4.32202 4.34836 4.44597 4.51184 Alpha virt. eigenvalues -- 4.52531 4.66577 4.79914 4.85115 4.97481 Alpha virt. eigenvalues -- 5.03022 5.06890 5.07741 5.15497 5.24128 Alpha virt. eigenvalues -- 5.27735 5.30028 5.33833 5.41864 5.46995 Alpha virt. eigenvalues -- 5.52893 5.57769 5.66737 5.69991 5.76366 Alpha virt. eigenvalues -- 5.94501 6.95715 6.97197 7.00839 7.06245 Alpha virt. eigenvalues -- 7.06948 7.10117 7.12337 7.15397 7.18304 Alpha virt. eigenvalues -- 7.30180 7.31712 7.34990 7.45013 7.51908 Alpha virt. eigenvalues -- 7.53097 23.70048 23.89471 23.92435 23.96645 Alpha virt. eigenvalues -- 24.04742 24.06700 24.10947 24.12735 24.16488 Alpha virt. eigenvalues -- 24.21184 24.25986 35.59839 50.02410 50.05943 Alpha virt. eigenvalues -- 50.09607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.695071 -3.083646 -2.710988 0.266750 -0.445335 0.514774 2 C -3.083646 11.062052 0.858624 -1.997273 -1.274033 0.091123 3 C -2.710988 0.858624 9.424305 0.825551 -0.788415 -0.980540 4 C 0.266750 -1.997273 0.825551 8.548005 0.051121 -1.214748 5 C -0.445335 -1.274033 -0.788415 0.051121 8.662887 -0.747420 6 C 0.514774 0.091123 -0.980540 -1.214748 -0.747420 7.976564 7 C 0.573507 0.294121 -0.791975 -0.987205 -0.218299 0.840012 8 H 0.015378 -0.034137 0.011085 -0.012342 0.005789 -0.079022 9 H 0.009967 0.004969 -0.012031 -0.014700 -0.044269 0.411875 10 O -0.001850 0.021386 0.048711 0.201137 0.242474 -0.458973 11 C -0.015089 -0.005283 0.051793 -0.152821 -0.102347 -0.021311 12 O 0.049864 -0.066051 -0.402761 0.156864 0.138198 0.039909 13 H -0.000114 -0.008049 -0.011809 -0.000782 0.021761 -0.007188 14 H -0.000227 0.012771 0.018306 0.008778 -0.022304 0.019181 15 H -0.037745 -0.043576 0.459341 -0.021607 -0.010649 -0.014284 16 O 0.320142 -0.000266 -0.045689 0.074989 0.032831 -0.032242 17 C -0.343700 0.028836 0.103715 0.010346 0.009969 -0.017257 18 C 0.340421 -0.325256 -0.083137 0.021920 -0.000299 0.002347 19 N -0.173891 0.000806 0.315565 0.048921 0.061471 -0.069761 20 C -0.117988 -0.023424 -0.025038 -0.027849 -0.002032 0.036968 21 H -0.011757 0.009074 0.019055 0.006138 0.005877 -0.005247 22 H 0.012044 -0.000996 0.004094 0.002209 0.000316 -0.001641 23 H -0.014671 -0.018529 -0.011394 -0.002842 -0.000611 0.004617 24 H -0.001571 0.015509 0.007703 0.000895 0.000272 -0.000385 25 H -0.018826 0.020751 -0.009585 -0.002649 -0.000059 0.001869 26 H -0.051318 0.060793 0.001611 -0.011661 -0.000610 0.000776 27 H 0.016752 -0.034310 0.008221 0.003205 0.000271 -0.000742 28 H 0.571710 -0.281013 0.004269 0.008187 0.000975 0.003810 7 8 9 10 11 12 1 C 0.573507 0.015378 0.009967 -0.001850 -0.015089 0.049864 2 C 0.294121 -0.034137 0.004969 0.021386 -0.005283 -0.066051 3 C -0.791975 0.011085 -0.012031 0.048711 0.051793 -0.402761 4 C -0.987205 -0.012342 -0.014700 0.201137 -0.152821 0.156864 5 C -0.218299 0.005789 -0.044269 0.242474 -0.102347 0.138198 6 C 0.840012 -0.079022 0.411875 -0.458973 -0.021311 0.039909 7 C 6.407629 0.417140 -0.013939 -0.121924 0.000270 0.030540 8 H 0.417140 0.586595 -0.005286 -0.000491 -0.000129 0.000259 9 H -0.013939 -0.005286 0.568628 -0.001936 0.001385 0.000058 10 O -0.121924 -0.000491 -0.001936 8.450866 0.218179 -0.023920 11 C 0.000270 -0.000129 0.001385 0.218179 4.730946 0.225015 12 O 0.030540 0.000259 0.000058 -0.023920 0.225015 8.427316 13 H 0.002626 -0.000001 -0.000008 -0.042538 0.428672 -0.043208 14 H -0.003231 0.000000 -0.000010 -0.064787 0.420577 -0.064184 15 H -0.005281 -0.000370 0.000102 0.000243 0.002025 -0.002501 16 O -0.047690 0.000148 0.000057 0.000009 -0.000097 0.000212 17 C -0.026428 0.001049 0.000010 -0.000069 0.000699 -0.000016 18 C 0.011794 0.000188 0.000040 -0.000044 -0.001353 0.000391 19 N -0.082035 0.000325 0.000102 0.000200 0.001690 0.000870 20 C 0.038018 0.001593 0.000051 -0.000157 -0.000403 -0.000515 21 H -0.006459 -0.000128 -0.000008 0.000022 0.000153 0.000057 22 H -0.005499 -0.000011 0.000000 -0.000001 0.000004 -0.000001 23 H 0.012428 0.000311 -0.000000 0.000000 -0.000020 -0.000001 24 H -0.002191 -0.000000 0.000000 -0.000000 0.000016 -0.000000 25 H 0.011963 0.000053 0.000000 0.000000 0.000001 0.000000 26 H 0.004581 -0.000005 0.000000 0.000000 0.000015 0.000002 27 H -0.003630 0.000007 0.000000 -0.000000 -0.000002 0.000001 28 H 0.009786 0.010642 -0.000044 -0.000010 -0.000190 0.000026 13 14 15 16 17 18 1 C -0.000114 -0.000227 -0.037745 0.320142 -0.343700 0.340421 2 C -0.008049 0.012771 -0.043576 -0.000266 0.028836 -0.325256 3 C -0.011809 0.018306 0.459341 -0.045689 0.103715 -0.083137 4 C -0.000782 0.008778 -0.021607 0.074989 0.010346 0.021920 5 C 0.021761 -0.022304 -0.010649 0.032831 0.009969 -0.000299 6 C -0.007188 0.019181 -0.014284 -0.032242 -0.017257 0.002347 7 C 0.002626 -0.003231 -0.005281 -0.047690 -0.026428 0.011794 8 H -0.000001 0.000000 -0.000370 0.000148 0.001049 0.000188 9 H -0.000008 -0.000010 0.000102 0.000057 0.000010 0.000040 10 O -0.042538 -0.064787 0.000243 0.000009 -0.000069 -0.000044 11 C 0.428672 0.420577 0.002025 -0.000097 0.000699 -0.001353 12 O -0.043208 -0.064184 -0.002501 0.000212 -0.000016 0.000391 13 H 0.597784 -0.064655 -0.000008 0.000001 0.000009 -0.000001 14 H -0.064655 0.622994 -0.000004 -0.000000 -0.000022 0.000002 15 H -0.000008 -0.000004 0.543686 0.003201 -0.000845 0.002024 16 O 0.000001 -0.000000 0.003201 8.152417 0.197867 -0.129144 17 C 0.000009 -0.000022 -0.000845 0.197867 5.198316 0.013596 18 C -0.000001 0.000002 0.002024 -0.129144 0.013596 5.437937 19 N 0.000010 -0.000036 0.010550 -0.037585 -0.020755 0.208682 20 C -0.000019 0.000093 0.001105 0.004350 -0.015963 -0.127239 21 H 0.000000 -0.000005 0.000009 0.000534 0.000710 0.004281 22 H -0.000000 -0.000000 0.000004 -0.000116 -0.001293 0.005380 23 H 0.000000 0.000000 0.000026 0.000374 0.001744 -0.011941 24 H -0.000000 0.000000 0.000063 0.006534 -0.021021 0.396705 25 H 0.000000 -0.000000 -0.000000 -0.003781 -0.051089 0.398071 26 H -0.000000 -0.000000 0.000144 -0.059225 0.452768 -0.068017 27 H -0.000000 0.000000 0.000016 -0.052485 0.429187 -0.035809 28 H -0.000000 0.000000 0.000146 -0.063734 0.013661 0.004112 19 20 21 22 23 24 1 C -0.173891 -0.117988 -0.011757 0.012044 -0.014671 -0.001571 2 C 0.000806 -0.023424 0.009074 -0.000996 -0.018529 0.015509 3 C 0.315565 -0.025038 0.019055 0.004094 -0.011394 0.007703 4 C 0.048921 -0.027849 0.006138 0.002209 -0.002842 0.000895 5 C 0.061471 -0.002032 0.005877 0.000316 -0.000611 0.000272 6 C -0.069761 0.036968 -0.005247 -0.001641 0.004617 -0.000385 7 C -0.082035 0.038018 -0.006459 -0.005499 0.012428 -0.002191 8 H 0.000325 0.001593 -0.000128 -0.000011 0.000311 -0.000000 9 H 0.000102 0.000051 -0.000008 0.000000 -0.000000 0.000000 10 O 0.000200 -0.000157 0.000022 -0.000001 0.000000 -0.000000 11 C 0.001690 -0.000403 0.000153 0.000004 -0.000020 0.000016 12 O 0.000870 -0.000515 0.000057 -0.000001 -0.000001 -0.000000 13 H 0.000010 -0.000019 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000036 0.000093 -0.000005 -0.000000 0.000000 0.000000 15 H 0.010550 0.001105 0.000009 0.000004 0.000026 0.000063 16 O -0.037585 0.004350 0.000534 -0.000116 0.000374 0.006534 17 C -0.020755 -0.015963 0.000710 -0.001293 0.001744 -0.021021 18 C 0.208682 -0.127239 0.004281 0.005380 -0.011941 0.396705 19 N 6.801720 0.312641 -0.045216 -0.046257 -0.052956 -0.044182 20 C 0.312641 4.970771 0.408683 0.406555 0.429872 -0.003650 21 H -0.045216 0.408683 0.541705 -0.022511 -0.038323 0.000107 22 H -0.046257 0.406555 -0.022511 0.568112 -0.042882 0.003920 23 H -0.052956 0.429872 -0.038323 -0.042882 0.603264 -0.002394 24 H -0.044182 -0.003650 0.000107 0.003920 -0.002394 0.594188 25 H -0.056577 0.016544 -0.000518 -0.002712 0.018248 -0.053752 26 H 0.002194 -0.000291 0.000028 0.000007 0.000023 -0.008113 27 H 0.008601 0.000916 0.000023 -0.000042 0.000107 0.003837 28 H -0.068217 0.022469 -0.002938 -0.001115 0.015532 -0.001279 25 26 27 28 1 C -0.018826 -0.051318 0.016752 0.571710 2 C 0.020751 0.060793 -0.034310 -0.281013 3 C -0.009585 0.001611 0.008221 0.004269 4 C -0.002649 -0.011661 0.003205 0.008187 5 C -0.000059 -0.000610 0.000271 0.000975 6 C 0.001869 0.000776 -0.000742 0.003810 7 C 0.011963 0.004581 -0.003630 0.009786 8 H 0.000053 -0.000005 0.000007 0.010642 9 H 0.000000 0.000000 0.000000 -0.000044 10 O 0.000000 0.000000 -0.000000 -0.000010 11 C 0.000001 0.000015 -0.000002 -0.000190 12 O 0.000000 0.000002 0.000001 0.000026 13 H 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000144 0.000016 0.000146 16 O -0.003781 -0.059225 -0.052485 -0.063734 17 C -0.051089 0.452768 0.429187 0.013661 18 C 0.398071 -0.068017 -0.035809 0.004112 19 N -0.056577 0.002194 0.008601 -0.068217 20 C 0.016544 -0.000291 0.000916 0.022469 21 H -0.000518 0.000028 0.000023 -0.002938 22 H -0.002712 0.000007 -0.000042 -0.001115 23 H 0.018248 0.000023 0.000107 0.015532 24 H -0.053752 -0.008113 0.003837 -0.001279 25 H 0.635341 0.007876 -0.010908 0.011356 26 H 0.007876 0.621419 -0.059930 -0.001631 27 H -0.010908 -0.059930 0.617397 0.003208 28 H 0.011356 -0.001631 0.003208 0.677469 Mulliken charges: 1 1 C -0.357665 2 C 0.715028 3 C -0.288590 4 C 0.211464 5 C 0.422471 6 C -0.293066 7 C -0.338629 8 H 0.081359 9 H 0.094986 10 O -0.466528 11 C 0.217604 12 O -0.466424 13 H 0.127517 14 H 0.116764 15 H 0.114183 16 O -0.321612 17 C 0.035973 18 C -0.065652 19 N -0.076880 20 C -0.306061 21 H 0.136651 22 H 0.122433 23 H 0.110019 24 H 0.108788 25 H 0.088382 26 H 0.108562 27 H 0.106108 28 H 0.062815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.294850 2 C 0.715028 3 C -0.174406 4 C 0.211464 5 C 0.422471 6 C -0.198079 7 C -0.257270 10 O -0.466528 11 C 0.461884 12 O -0.466424 16 O -0.321612 17 C 0.250643 18 C 0.131518 19 N -0.076880 20 C 0.063041 Electronic spatial extent (au): = 3663.9560 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7259 Y= 0.3392 Z= 1.7584 Tot= 1.9323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3257 YY= -86.1839 ZZ= -91.6078 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7135 YY= -2.1448 ZZ= -7.5687 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0361 YYY= 0.0834 ZZZ= 11.7983 XYY= -0.5893 XXY= -34.1717 XXZ= 12.9002 XZZ= -6.0008 YZZ= -2.6937 YYZ= -7.4217 XYZ= 2.8844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.1657 YYYY= -642.8310 ZZZZ= -494.0631 XXXY= 95.2331 XXXZ= -69.7905 YYYX= -25.4353 YYYZ= -11.9119 ZZZX= -1.2348 ZZZY= 2.4302 XXYY= -698.9543 XXZZ= -678.2787 YYZZ= -194.2818 XXYZ= -3.1666 YYXZ= 1.9044 ZZXY= 4.2358 N-N= 1.007432549676D+03 E-N=-3.666742067212D+03 KE= 7.047948909669D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019662 -0.000016454 0.000015084 2 6 0.000016938 0.000001180 -0.000008521 3 6 -0.000005065 0.000001967 -0.000002927 4 6 -0.000007918 0.000000897 0.000005042 5 6 0.000007850 0.000000434 0.000001383 6 6 -0.000001902 -0.000000764 -0.000005708 7 6 -0.000006470 -0.000000424 0.000003541 8 1 -0.000000352 -0.000000971 0.000001621 9 1 -0.000000886 -0.000001430 -0.000001499 10 8 0.000000246 -0.000000609 0.000002284 11 6 0.000000342 -0.000000634 -0.000003284 12 8 -0.000000255 0.000000075 0.000001870 13 1 -0.000000041 0.000000180 0.000000268 14 1 -0.000001190 0.000001320 0.000000405 15 1 -0.000000185 -0.000000101 -0.000000362 16 8 -0.000002580 0.000004381 0.000007194 17 6 0.000004275 0.000007188 -0.000010283 18 6 -0.000002066 0.000002236 0.000005564 19 7 0.000018230 0.000003443 -0.000004345 20 6 0.000000282 0.000001123 -0.000000725 21 1 -0.000002081 -0.000002226 -0.000000719 22 1 -0.000000643 -0.000002777 -0.000000835 23 1 -0.000002035 -0.000002208 -0.000002101 24 1 0.000000552 -0.000000194 -0.000000719 25 1 -0.000001307 0.000001079 -0.000001270 26 1 0.000000547 0.000000377 0.000000444 27 1 0.000001431 0.000000362 0.000000455 28 1 0.000003946 0.000002551 -0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019662 RMS 0.000005216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011455 RMS 0.000002384 Search for a local minimum. Step number 1 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00661 0.00794 0.01007 0.01258 0.01487 Eigenvalues --- 0.01546 0.02079 0.02111 0.02157 0.02193 Eigenvalues --- 0.02236 0.02251 0.02306 0.02345 0.02647 Eigenvalues --- 0.04014 0.04571 0.05704 0.05881 0.05947 Eigenvalues --- 0.06259 0.07254 0.07562 0.07620 0.08063 Eigenvalues --- 0.08690 0.08794 0.10010 0.11132 0.11520 Eigenvalues --- 0.11702 0.11939 0.13334 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16743 Eigenvalues --- 0.19398 0.21437 0.22450 0.23489 0.23691 Eigenvalues --- 0.24554 0.24852 0.24998 0.28531 0.31562 Eigenvalues --- 0.32852 0.33218 0.33242 0.33826 0.34109 Eigenvalues --- 0.34415 0.34569 0.34624 0.34670 0.34731 Eigenvalues --- 0.34900 0.35084 0.35547 0.35772 0.35848 Eigenvalues --- 0.37038 0.38012 0.39017 0.39384 0.39815 Eigenvalues --- 0.41937 0.42077 0.44993 0.46813 0.46978 Eigenvalues --- 0.48898 0.49743 0.50142 RFO step: Lambda= 0.00000000D+00 EMin= 6.61438224D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005678 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 2.84952 -0.00001 0.00000 -0.00002 -0.00002 2.84950 R2 2.69922 -0.00000 0.00000 -0.00001 -0.00001 2.69922 R3 2.76343 0.00001 0.00000 0.00004 0.00004 2.76347 R4 2.09312 -0.00000 0.00000 -0.00001 -0.00001 2.09312 R5 2.65912 -0.00001 0.00000 -0.00001 -0.00001 2.65911 R6 2.62562 0.00001 0.00000 0.00002 0.00002 2.62564 R7 2.59105 0.00000 0.00000 0.00001 0.00001 2.59106 R8 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R9 2.62705 -0.00001 0.00000 -0.00001 -0.00001 2.62704 R10 2.60113 0.00000 0.00000 0.00000 0.00000 2.60113 R11 2.59542 0.00000 0.00000 0.00001 0.00001 2.59543 R12 2.59583 0.00000 0.00000 0.00000 0.00000 2.59583 R13 2.65356 -0.00000 0.00000 -0.00001 -0.00001 2.65355 R14 2.04440 0.00000 0.00000 0.00000 0.00000 2.04440 R15 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R16 2.70846 -0.00000 0.00000 -0.00000 -0.00000 2.70846 R17 2.70361 -0.00000 0.00000 -0.00001 -0.00001 2.70361 R18 2.05838 0.00000 0.00000 0.00000 0.00000 2.05838 R19 2.07146 0.00000 0.00000 0.00000 0.00000 2.07147 R20 2.71354 0.00001 0.00000 0.00002 0.00002 2.71356 R21 2.88195 -0.00000 0.00000 -0.00002 -0.00002 2.88193 R22 2.06636 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R23 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 R24 2.75560 -0.00001 0.00000 -0.00001 -0.00001 2.75558 R25 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R26 2.08671 0.00000 0.00000 0.00001 0.00001 2.08672 R27 2.74348 -0.00000 0.00000 -0.00001 -0.00001 2.74347 R28 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R29 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06213 R30 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A1 1.93456 0.00000 0.00000 0.00002 0.00002 1.93458 A2 1.98771 -0.00000 0.00000 -0.00001 -0.00001 1.98769 A3 1.89617 0.00000 0.00000 0.00003 0.00003 1.89620 A4 1.82080 -0.00001 0.00000 -0.00003 -0.00003 1.82077 A5 1.89119 0.00000 0.00000 0.00001 0.00001 1.89121 A6 1.93079 -0.00000 0.00000 -0.00002 -0.00002 1.93077 A7 2.08477 0.00000 0.00000 0.00002 0.00002 2.08478 A8 2.09609 -0.00000 0.00000 -0.00001 -0.00001 2.09608 A9 2.10227 -0.00000 0.00000 -0.00001 -0.00001 2.10226 A10 2.04343 0.00000 0.00000 0.00000 0.00000 2.04343 A11 2.11013 -0.00000 0.00000 -0.00001 -0.00001 2.11012 A12 2.12963 -0.00000 0.00000 0.00000 0.00000 2.12963 A13 2.13278 0.00000 0.00000 0.00001 0.00001 2.13279 A14 2.23981 -0.00000 0.00000 -0.00001 -0.00001 2.23980 A15 1.91018 0.00000 0.00000 0.00000 0.00000 1.91018 A16 2.12551 -0.00000 0.00000 -0.00001 -0.00001 2.12550 A17 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A18 2.24300 0.00000 0.00000 0.00001 0.00001 2.24301 A19 2.03522 0.00000 0.00000 0.00001 0.00001 2.03523 A20 2.12178 0.00000 0.00000 0.00001 0.00001 2.12178 A21 2.12617 -0.00000 0.00000 -0.00001 -0.00001 2.12616 A22 2.12715 0.00000 0.00000 0.00000 0.00000 2.12715 A23 2.07941 0.00000 0.00000 0.00001 0.00001 2.07943 A24 2.07662 -0.00000 0.00000 -0.00001 -0.00001 2.07661 A25 1.83983 -0.00000 0.00000 -0.00001 -0.00001 1.83983 A26 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A27 1.90898 -0.00000 0.00000 0.00000 0.00000 1.90898 A28 1.90709 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A29 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A30 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A31 1.94765 0.00000 0.00000 0.00000 0.00000 1.94765 A32 1.84113 -0.00000 0.00000 -0.00000 -0.00000 1.84113 A33 1.90246 0.00000 0.00000 0.00000 0.00000 1.90247 A34 1.82845 0.00000 0.00000 -0.00000 -0.00000 1.82845 A35 1.89779 -0.00000 0.00000 -0.00000 -0.00000 1.89779 A36 1.90791 -0.00000 0.00000 0.00000 0.00000 1.90791 A37 1.95228 -0.00000 0.00000 0.00000 0.00000 1.95228 A38 1.97130 0.00000 0.00000 0.00000 0.00000 1.97131 A39 1.90344 -0.00000 0.00000 -0.00000 -0.00000 1.90344 A40 1.76942 -0.00000 0.00000 -0.00000 -0.00000 1.76942 A41 1.97530 -0.00000 0.00000 -0.00001 -0.00001 1.97530 A42 1.93486 0.00000 0.00000 0.00001 0.00001 1.93487 A43 1.94068 0.00000 0.00000 0.00001 0.00001 1.94069 A44 1.95203 0.00000 0.00000 -0.00000 -0.00000 1.95203 A45 1.89088 -0.00000 0.00000 -0.00000 -0.00000 1.89088 A46 1.80971 0.00000 0.00000 0.00000 0.00000 1.80971 A47 1.99625 -0.00000 0.00000 -0.00004 -0.00004 1.99621 A48 2.00162 -0.00001 0.00000 -0.00007 -0.00007 2.00154 A49 1.91623 -0.00000 0.00000 0.00000 0.00000 1.91623 A50 1.91172 -0.00000 0.00000 -0.00001 -0.00001 1.91170 A51 1.96571 -0.00000 0.00000 -0.00002 -0.00002 1.96569 A52 1.88694 0.00000 0.00000 0.00003 0.00003 1.88697 A53 1.89191 0.00000 0.00000 0.00000 0.00000 1.89191 A54 1.88952 0.00000 0.00000 0.00001 0.00001 1.88953 D1 1.12381 -0.00000 0.00000 0.00006 0.00006 1.12387 D2 -2.00648 -0.00000 0.00000 0.00006 0.00006 -2.00642 D3 -0.92288 0.00000 0.00000 0.00009 0.00009 -0.92278 D4 2.23002 0.00000 0.00000 0.00009 0.00009 2.23011 D5 -3.08326 0.00000 0.00000 0.00011 0.00011 -3.08315 D6 0.06964 0.00000 0.00000 0.00011 0.00011 0.06974 D7 -2.49320 0.00000 0.00000 -0.00002 -0.00002 -2.49322 D8 -0.34673 0.00000 0.00000 -0.00004 -0.00004 -0.34677 D9 1.71087 -0.00000 0.00000 -0.00007 -0.00007 1.71080 D10 2.77562 0.00000 0.00000 0.00004 0.00004 2.77566 D11 -1.31526 -0.00000 0.00000 -0.00008 -0.00008 -1.31534 D12 0.66418 0.00000 0.00000 0.00004 0.00004 0.66422 D13 2.85648 -0.00000 0.00000 -0.00008 -0.00008 2.85641 D14 -1.36603 0.00000 0.00000 0.00005 0.00005 -1.36598 D15 0.82627 -0.00000 0.00000 -0.00007 -0.00007 0.82620 D16 -3.13388 0.00000 0.00000 0.00001 0.00001 -3.13387 D17 0.00859 -0.00000 0.00000 -0.00001 -0.00001 0.00858 D18 -0.00363 0.00000 0.00000 0.00001 0.00001 -0.00362 D19 3.13884 -0.00000 0.00000 -0.00001 -0.00001 3.13883 D20 3.13277 -0.00000 0.00000 -0.00002 -0.00002 3.13276 D21 -0.00632 0.00000 0.00000 0.00000 0.00000 -0.00632 D22 0.00260 -0.00000 0.00000 -0.00002 -0.00002 0.00258 D23 -3.13650 0.00000 0.00000 0.00000 0.00000 -3.13650 D24 0.00173 0.00000 0.00000 0.00000 0.00000 0.00173 D25 3.10910 -0.00000 0.00000 -0.00001 -0.00001 3.10908 D26 -3.14075 0.00000 0.00000 0.00002 0.00002 -3.14073 D27 -0.03338 0.00000 0.00000 0.00001 0.00001 -0.03337 D28 0.00136 -0.00000 0.00000 -0.00000 -0.00000 0.00136 D29 3.11462 -0.00000 0.00000 -0.00001 -0.00001 3.11461 D30 -3.11176 0.00000 0.00000 0.00001 0.00001 -3.11175 D31 0.00150 -0.00000 0.00000 -0.00000 -0.00000 0.00150 D32 3.00767 0.00000 0.00000 0.00001 0.00001 3.00767 D33 -0.16464 -0.00000 0.00000 -0.00001 -0.00001 -0.16464 D34 -0.00245 -0.00000 0.00000 -0.00000 -0.00000 -0.00245 D35 3.13429 -0.00000 0.00000 -0.00001 -0.00001 3.13428 D36 -3.10994 0.00000 0.00000 0.00001 0.00001 -3.10993 D37 0.02680 0.00000 0.00000 0.00000 0.00000 0.02680 D38 0.16196 0.00000 0.00000 0.00001 0.00001 0.16197 D39 -3.01041 -0.00000 0.00000 -0.00000 -0.00000 -3.01042 D40 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D41 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D42 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13622 D43 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D44 -0.26186 -0.00000 0.00000 -0.00001 -0.00001 -0.26187 D45 -2.33583 -0.00000 0.00000 -0.00001 -0.00001 -2.33584 D46 1.81065 0.00000 0.00000 -0.00001 -0.00001 1.81064 D47 0.26285 0.00000 0.00000 0.00001 0.00001 0.26287 D48 2.33576 0.00000 0.00000 0.00001 0.00001 2.33577 D49 -1.80760 0.00000 0.00000 0.00001 0.00001 -1.80759 D50 -0.08993 0.00000 0.00000 0.00003 0.00003 -0.08990 D51 1.99976 0.00000 0.00000 0.00003 0.00003 1.99979 D52 -2.20711 0.00000 0.00000 0.00003 0.00003 -2.20709 D53 0.48822 -0.00000 0.00000 -0.00000 -0.00000 0.48822 D54 2.56801 0.00000 0.00000 0.00001 0.00001 2.56802 D55 -1.58647 0.00000 0.00000 0.00000 0.00000 -1.58647 D56 -1.56462 0.00000 0.00000 0.00000 0.00000 -1.56462 D57 0.51516 0.00000 0.00000 0.00001 0.00001 0.51518 D58 2.64386 0.00000 0.00000 0.00001 0.00001 2.64387 D59 2.56312 0.00000 0.00000 0.00000 0.00000 2.56312 D60 -1.64028 0.00000 0.00000 0.00001 0.00001 -1.64027 D61 0.48842 0.00000 0.00000 0.00000 0.00000 0.48842 D62 -0.70055 -0.00000 0.00000 -0.00003 -0.00003 -0.70058 D63 -2.88942 0.00000 0.00000 0.00007 0.00007 -2.88935 D64 -2.80493 -0.00000 0.00000 -0.00002 -0.00002 -2.80495 D65 1.28939 0.00000 0.00000 0.00007 0.00007 1.28946 D66 1.36180 -0.00000 0.00000 -0.00002 -0.00002 1.36177 D67 -0.82708 0.00000 0.00000 0.00007 0.00007 -0.82701 D68 1.04084 -0.00000 0.00000 -0.00001 -0.00001 1.04083 D69 3.11032 0.00000 0.00000 0.00002 0.00002 3.11034 D70 -1.06910 -0.00000 0.00000 -0.00000 -0.00000 -1.06910 D71 3.12856 -0.00000 0.00000 -0.00010 -0.00010 3.12846 D72 -1.08515 0.00000 0.00000 -0.00007 -0.00007 -1.08522 D73 1.01862 -0.00000 0.00000 -0.00009 -0.00009 1.01853 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.724363D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4284 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4623 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4071 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3711 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0812 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3902 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3734 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3737 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4042 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4333 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4307 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0962 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4359 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5251 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0935 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0921 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4582 -DE/DX = 0.0 ! ! R25 R(18,24) 1.0916 -DE/DX = 0.0 ! ! R26 R(18,25) 1.1042 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4518 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0907 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0912 -DE/DX = 0.0 ! ! R30 R(20,23) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.8419 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.8872 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6426 -DE/DX = 0.0 ! ! A4 A(16,1,19) 104.3239 -DE/DX = 0.0 ! ! A5 A(16,1,28) 108.3574 -DE/DX = 0.0 ! ! A6 A(19,1,28) 110.6263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4483 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0971 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4514 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0797 -DE/DX = 0.0 ! ! A11 A(2,3,15) 120.9013 -DE/DX = 0.0 ! ! A12 A(4,3,15) 122.0189 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.1995 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3316 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.4454 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7826 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.6793 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.5146 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.6098 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.569 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.8207 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8768 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1416 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9814 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.4148 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5935 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.3764 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.2681 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.4519 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.5921 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.4889 -DE/DX = 0.0 ! ! A33 A(1,16,17) 109.0031 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7626 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.7356 -DE/DX = 0.0 ! ! A36 A(16,17,27) 109.3151 -DE/DX = 0.0 ! ! A37 A(18,17,26) 111.8573 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.9473 -DE/DX = 0.0 ! ! A39 A(26,17,27) 109.0591 -DE/DX = 0.0 ! ! A40 A(17,18,19) 101.3805 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.1764 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.8593 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1925 -DE/DX = 0.0 ! ! A44 A(19,18,25) 111.8431 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.3395 -DE/DX = 0.0 ! ! A46 A(1,19,18) 103.6886 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.3769 -DE/DX = 0.0 ! ! A48 A(18,19,20) 114.6842 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.792 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.5334 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.6268 -DE/DX = 0.0 ! ! A52 A(21,20,22) 108.1136 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.3983 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.2617 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 64.3894 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -114.9631 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -52.8769 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 127.7707 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -176.6576 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 3.9899 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -142.8497 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -19.8661 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 98.0254 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 159.0314 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) -75.3589 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 38.0547 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) 163.6644 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -78.2678 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 47.3419 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.5579 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 0.4922 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.2078 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.8423 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.4946 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.3623 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.1487 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.7082 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.099 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 178.1382 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.9517 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.9125 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0782 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.4547 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.2908 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0857 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 172.3266 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -9.4329 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.1401 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 179.5815 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1864 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.5353 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.2797 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -172.4841 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0277 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.8848 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.6932 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.1639 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.0037 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -133.8332 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 103.7428 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 15.0604 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 133.8291 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -103.568 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) -5.1529 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 114.5778 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -126.4583 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 27.9732 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 147.1362 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -90.8983 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -89.6463 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 29.5167 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 151.4822 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 146.8558 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -93.9811 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 27.9844 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -40.1386 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -165.5518 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -160.7104 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) 73.8763 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 78.0251 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -47.3881 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 59.636 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) 178.2085 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) -61.2547 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 179.2531 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -62.1744 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) 58.3624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.000000 0.000000 1.507901 3 6 0 1.225342 0.000000 2.199708 4 6 0 1.168693 -0.009420 3.569631 5 6 0 -0.037253 -0.020673 4.261115 6 6 0 -1.245527 -0.024595 3.608133 7 6 0 -1.202016 -0.013585 2.204648 8 1 0 -2.133275 -0.018125 1.650375 9 1 0 -2.181944 -0.040091 4.149692 10 8 0 0.204828 -0.063203 5.612599 11 6 0 1.615955 0.144324 5.753580 12 8 0 2.211798 -0.046572 4.466955 13 1 0 2.020540 -0.586092 6.453053 14 1 0 1.798592 1.170904 6.091764 15 1 0 2.164966 0.007970 1.664856 16 8 0 0.577015 -1.203753 -0.508200 17 6 0 1.338836 -0.896194 -1.685897 18 6 0 1.078333 0.584550 -1.941531 19 7 0 0.806972 1.066114 -0.592158 20 6 0 0.199187 2.383051 -0.529184 21 1 0 0.019707 2.657618 0.511031 22 1 0 0.878289 3.119389 -0.962105 23 1 0 -0.759838 2.434721 -1.073660 24 1 0 1.933599 1.101710 -2.380558 25 1 0 0.209437 0.721401 -2.609092 26 1 0 2.394807 -1.094650 -1.482886 27 1 0 1.007468 -1.534872 -2.507485 28 1 0 -1.047732 0.061189 -0.354071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517972 1.407147 0.000000 4 C 3.756088 2.369950 1.371125 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441909 2.844198 2.414575 1.373436 7 C 2.511076 1.389419 2.427401 2.735591 2.363425 8 H 2.697207 2.138104 3.403293 3.819242 3.348026 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110291 3.562761 2.259568 1.373652 11 C 5.977945 4.545100 3.578186 2.234573 2.233333 12 O 4.984767 3.694620 2.472988 1.376459 2.258599 13 H 6.787340 5.374069 4.366553 3.061425 3.059216 14 H 6.458757 5.061398 4.104599 2.855012 2.853324 15 H 2.731096 2.170663 1.081214 2.149658 3.404578 16 O 1.428368 2.417981 3.033500 4.290131 4.952108 17 C 2.331929 3.577148 3.989232 5.332531 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313710 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455121 5.514564 6.162811 23 H 2.767303 3.629005 4.536932 5.590457 5.917002 24 H 3.258777 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967599 6.295306 6.914569 26 H 3.021971 3.984741 4.015894 5.311215 6.329446 27 H 3.107781 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137387 3.419415 4.506990 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083735 0.000000 9 H 1.081851 2.178108 2.499887 0.000000 10 O 2.474450 3.687248 4.600866 2.799519 0.000000 11 C 3.580441 4.534404 5.560523 4.126803 1.433257 12 O 3.562464 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362982 6.375146 4.823325 2.067992 14 H 4.106616 5.051369 6.049736 4.591602 2.071884 15 H 3.925411 3.410046 4.298345 5.007230 4.408161 16 O 4.653631 3.455575 3.662081 5.537321 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855866 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782152 6.611028 21 H 4.288021 3.390615 3.618429 5.036343 5.784732 22 H 5.939891 4.916454 5.073319 6.743724 7.335474 23 H 5.310680 4.115462 3.914479 5.952351 7.202518 24 H 6.873124 5.665693 5.834545 7.802920 8.260522 25 H 6.428633 5.069960 4.917139 7.209697 8.259045 26 H 6.349450 5.263434 5.610682 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089247 2.066942 0.000000 14 H 1.096171 2.071954 1.807436 0.000000 15 H 4.127672 2.803021 4.827070 4.591750 0.000000 16 O 6.488960 5.363185 7.136128 7.119746 2.951616 17 C 7.517000 6.272280 8.173334 8.060787 3.567569 18 C 7.726420 6.538482 8.528024 8.086805 3.810412 19 N 6.463168 5.367143 7.337406 6.757892 2.838649 20 C 6.818524 5.908898 7.802870 6.918407 3.784060 21 H 6.029012 5.269463 7.059222 6.043123 3.599178 22 H 7.382114 6.424659 8.367790 7.375678 4.270526 23 H 7.582976 6.759131 8.573636 7.712724 4.684343 24 H 8.196444 6.948696 8.993827 8.473680 4.197043 25 H 8.499741 7.393894 9.333387 8.856205 4.753915 26 H 7.382961 6.044217 7.961020 7.928652 3.343183 27 H 8.451932 7.232445 9.067400 9.049541 4.596585 28 H 6.663749 5.820519 7.494679 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435943 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283030 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265150 2.197253 1.091641 2.113985 2.842113 25 H 2.873165 2.178175 1.104240 2.131642 2.662179 26 H 2.065497 1.093468 2.182469 2.825512 4.221930 27 H 2.071731 1.092118 2.194829 3.236326 4.462859 28 H 2.064858 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766501 0.000000 23 H 1.780062 1.778953 0.000000 24 H 3.800674 2.682670 3.277118 0.000000 25 H 3.676968 2.985008 2.496499 1.780336 0.000000 26 H 4.867886 4.508788 4.751390 2.417132 3.056505 27 H 5.259665 4.905816 4.575685 2.797390 2.395401 28 H 2.937561 3.664948 2.496867 3.752022 2.664859 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364692 -0.112422 11 6 0 -3.982635 -0.941271 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724759 -1.504847 -0.103201 14 1 0 -4.265452 -0.844638 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613907 0.3259063 0.3131519 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,6,A8,7,D7,0 C,10,B10,5,A9,6,D8,0 O,4,B11,5,A10,6,D9,0 H,11,B12,12,A11,4,D10,0 H,11,B13,12,A12,4,D11,0 H,3,B14,4,A13,5,D12,0 O,1,B15,2,A14,3,D13,0 C,16,B16,1,A15,2,D14,0 C,17,B17,16,A16,1,D15,0 N,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,20,B21,19,A20,18,D19,0 H,20,B22,19,A21,18,D20,0 H,18,B23,17,A22,16,D21,0 H,18,B24,17,A23,16,D22,0 H,17,B25,16,A24,1,D23,0 H,17,B26,16,A25,1,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.50790056 B2=1.40714665 B3=1.37112542 B4=1.39017362 B5=1.37343629 B6=1.40420246 B7=1.08373525 B8=1.08185139 B9=1.37365204 B10=1.43325684 B11=1.37645858 B12=1.08924653 B13=1.09617108 B14=1.08121436 B15=1.4283683 B16=1.43594284 B17=1.52506204 B18=1.45820041 B19=1.45178926 B20=1.09070995 B21=1.09123472 B22=1.10401688 B23=1.09164071 B24=1.10424006 B25=1.093468 B26=1.09211767 B27=1.10763388 A1=119.4483486 A2=117.0797101 A3=122.1994572 A4=121.782568 A5=116.6097524 A6=118.9814367 A7=121.5689643 A8=128.5145944 A9=105.4147523 A10=109.4453624 A11=109.47122063 A12=109.4519474 A13=122.0189351 A14=110.8419257 A15=109.0030968 A16=104.7625981 A17=101.380493 A18=114.6841516 A19=109.792046 A20=109.533374 A21=112.6267698 A22=113.1764208 A23=110.8593453 A24=108.7356234 A25=109.3150618 A26=108.6426221 D1=-179.5579064 D2=0.09900079 D3=0.07815949 D4=-0.14014442 D5=179.8848305 D6=179.5815404 D7=-178.1863645 D8=-172.484055 D9=-178.2908134 D10=133.8291487 D11=-103.5679902 D12=-179.951723 D13=64.38940721 D14=-142.8497117 D15=-5.15289112 D16=27.97317889 D17=-165.5518364 D18=179.2530788 D19=-62.17441021 D20=58.36238196 D21=147.1362182 D22=-90.89828321 D23=114.5778227 D24=-126.458314 D25=-176.6576183 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C11H13N1O3\ANZOVINO\03- Jun-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413\\C11H13O3N piperonal O-NMe acetal conformer 3 413 K\\0,1\C,0.,0.,0.\C,0.,0.,1.50 7900563\C,1.2253422563,0.,2.1997083776\C,1.1686932013,-0.0094196978,3. 5696306612\C,-0.0372526926,-0.020673432,4.261114965\C,-1.2455269215,-0 .0245949383,3.6081331487\C,-1.2020160169,-0.0135851193,2.2046481498\H, -2.1332747276,-0.0181248637,1.6503750331\H,-2.1819436615,-0.0400908748 ,4.1496919951\O,0.2048275367,-0.0632030457,5.6125987173\C,1.6159554683 ,0.1443236007,5.7535803809\O,2.2117980669,-0.046571667,4.4669545676\H, 2.0205401855,-0.5860919356,6.4530532988\H,1.7985915404,1.1709037069,6. 0917643263\H,2.1649664636,0.0079699076,1.6648557647\O,0.5770154882,-1. 2037530541,-0.5082004694\C,1.3388360061,-0.8961941077,-1.6858968813\C, 1.0783331976,0.5845502345,-1.9415307921\N,0.8069722436,1.06611382,-0.5 921575338\C,0.1991871864,2.3830510809,-0.5291843952\H,0.0197065047,2.6 576176289,0.5110310128\H,0.8782886929,3.119389156,-0.9621053957\H,-0.7 598381565,2.434720857,-1.0736602057\H,1.9335994297,1.1017101068,-2.380 5578786\H,0.2094371749,0.721401422,-2.6090917039\H,2.3948065953,-1.094 6502324,-1.4828856576\H,1.0074683629,-1.53487179,-2.5074851613\H,-1.04 77320296,0.0611894662,-0.354070966\\Version=ES64L-G16RevC.01\State=1-A \HF=-707.5843249\RMSD=4.950e-09\RMSF=5.216e-06\Dipole=0.0479627,0.7174 205,-0.2469335\Quadrupole=-1.5326419,-5.5814096,7.1140516,-0.5446759,1 .2406309,-1.1324535\PG=C01 [X(C11H13N1O3)]\\@ The archive entry for this job was punched. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 21 minutes 46.3 seconds. Elapsed time: 0 days 0 hours 21 minutes 52.2 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 13:15:41 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=413000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385396/Gau-586960.chk" -------------------------------------------------- C11H13O3N piperonal O-NMe acetal conformer 3 413 K -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.507900563 C,0,1.2253422563,0.,2.1997083776 C,0,1.1686932013,-0.0094196978,3.5696306612 C,0,-0.0372526926,-0.020673432,4.261114965 C,0,-1.2455269215,-0.0245949383,3.6081331487 C,0,-1.2020160169,-0.0135851193,2.2046481498 H,0,-2.1332747276,-0.0181248637,1.6503750331 H,0,-2.1819436615,-0.0400908748,4.1496919951 O,0,0.2048275367,-0.0632030457,5.6125987173 C,0,1.6159554683,0.1443236007,5.7535803809 O,0,2.2117980669,-0.046571667,4.4669545676 H,0,2.0205401855,-0.5860919356,6.4530532988 H,0,1.7985915404,1.1709037069,6.0917643263 H,0,2.1649664636,0.0079699076,1.6648557647 O,0,0.5770154882,-1.2037530541,-0.5082004694 C,0,1.3388360061,-0.8961941077,-1.6858968813 C,0,1.0783331976,0.5845502345,-1.9415307921 N,0,0.8069722436,1.06611382,-0.5921575338 C,0,0.1991871864,2.3830510809,-0.5291843952 H,0,0.0197065047,2.6576176289,0.5110310128 H,0,0.8782886929,3.119389156,-0.9621053957 H,0,-0.7598381565,2.434720857,-1.0736602057 H,0,1.9335994297,1.1017101068,-2.3805578786 H,0,0.2094371749,0.721401422,-2.6090917039 H,0,2.3948065953,-1.0946502324,-1.4828856576 H,0,1.0074683629,-1.53487179,-2.5074851613 H,0,-1.0477320296,0.0611894662,-0.354070966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.4284 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.4623 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.1076 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4071 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3711 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0812 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3902 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.3765 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3734 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3737 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4042 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0837 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4333 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4307 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0962 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4359 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5251 calculate D2E/DX2 analytically ! ! R22 R(17,26) 1.0935 calculate D2E/DX2 analytically ! ! R23 R(17,27) 1.0921 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4582 calculate D2E/DX2 analytically ! ! R25 R(18,24) 1.0916 calculate D2E/DX2 analytically ! ! R26 R(18,25) 1.1042 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.4518 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0907 calculate D2E/DX2 analytically ! ! R29 R(20,22) 1.0912 calculate D2E/DX2 analytically ! ! R30 R(20,23) 1.104 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 110.8419 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 113.8872 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.6426 calculate D2E/DX2 analytically ! ! A4 A(16,1,19) 104.3239 calculate D2E/DX2 analytically ! ! A5 A(16,1,28) 108.3574 calculate D2E/DX2 analytically ! ! A6 A(19,1,28) 110.6263 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.4483 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0971 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.4514 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.0797 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 120.9013 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 122.0189 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.1995 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 128.3316 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 109.4454 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.7826 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 109.6793 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 128.5146 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 116.6098 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.569 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 121.8207 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.8768 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.1416 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.9814 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 105.4148 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 107.5935 calculate D2E/DX2 analytically ! ! A27 A(10,11,13) 109.3764 calculate D2E/DX2 analytically ! ! A28 A(10,11,14) 109.2681 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 109.4519 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 111.5921 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 105.4889 calculate D2E/DX2 analytically ! ! A33 A(1,16,17) 109.0031 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 104.7626 calculate D2E/DX2 analytically ! ! A35 A(16,17,26) 108.7356 calculate D2E/DX2 analytically ! ! A36 A(16,17,27) 109.3151 calculate D2E/DX2 analytically ! ! A37 A(18,17,26) 111.8573 calculate D2E/DX2 analytically ! ! A38 A(18,17,27) 112.9473 calculate D2E/DX2 analytically ! ! A39 A(26,17,27) 109.0591 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 101.3805 calculate D2E/DX2 analytically ! ! A41 A(17,18,24) 113.1764 calculate D2E/DX2 analytically ! ! A42 A(17,18,25) 110.8593 calculate D2E/DX2 analytically ! ! A43 A(19,18,24) 111.1925 calculate D2E/DX2 analytically ! ! A44 A(19,18,25) 111.8431 calculate D2E/DX2 analytically ! ! A45 A(24,18,25) 108.3395 calculate D2E/DX2 analytically ! ! A46 A(1,19,18) 103.6886 calculate D2E/DX2 analytically ! ! A47 A(1,19,20) 114.3769 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 114.6842 calculate D2E/DX2 analytically ! ! A49 A(19,20,21) 109.792 calculate D2E/DX2 analytically ! ! A50 A(19,20,22) 109.5334 calculate D2E/DX2 analytically ! ! A51 A(19,20,23) 112.6268 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 108.1136 calculate D2E/DX2 analytically ! ! A53 A(21,20,23) 108.3983 calculate D2E/DX2 analytically ! ! A54 A(22,20,23) 108.2617 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 64.3894 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -114.9631 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -52.8769 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 127.7707 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -176.6576 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) 3.9899 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) -142.8497 calculate D2E/DX2 analytically ! ! D8 D(19,1,16,17) -19.8661 calculate D2E/DX2 analytically ! ! D9 D(28,1,16,17) 98.0254 calculate D2E/DX2 analytically ! ! D10 D(2,1,19,18) 159.0314 calculate D2E/DX2 analytically ! ! D11 D(2,1,19,20) -75.3589 calculate D2E/DX2 analytically ! ! D12 D(16,1,19,18) 38.0547 calculate D2E/DX2 analytically ! ! D13 D(16,1,19,20) 163.6644 calculate D2E/DX2 analytically ! ! D14 D(28,1,19,18) -78.2678 calculate D2E/DX2 analytically ! ! D15 D(28,1,19,20) 47.3419 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -179.5579 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) 0.4922 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -0.2078 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,15) 179.8423 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) 179.4946 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) -0.3623 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 0.1487 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.7082 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.099 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) 178.1382 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -179.9517 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,12) -1.9125 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.0782 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 178.4547 calculate D2E/DX2 analytically ! ! D30 D(12,4,5,6) -178.2908 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,10) 0.0857 calculate D2E/DX2 analytically ! ! D32 D(3,4,12,11) 172.3266 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,11) -9.4329 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,7) -0.1401 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,9) 179.5815 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,7) -178.1864 calculate D2E/DX2 analytically ! ! D37 D(10,5,6,9) 1.5353 calculate D2E/DX2 analytically ! ! D38 D(4,5,10,11) 9.2797 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -172.4841 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,2) 0.0277 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) 179.8848 calculate D2E/DX2 analytically ! ! D42 D(9,6,7,2) -179.6932 calculate D2E/DX2 analytically ! ! D43 D(9,6,7,8) 0.1639 calculate D2E/DX2 analytically ! ! D44 D(5,10,11,12) -15.0037 calculate D2E/DX2 analytically ! ! D45 D(5,10,11,13) -133.8332 calculate D2E/DX2 analytically ! ! D46 D(5,10,11,14) 103.7428 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,4) 15.0604 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,4) 133.8291 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,4) -103.568 calculate D2E/DX2 analytically ! ! D50 D(1,16,17,18) -5.1529 calculate D2E/DX2 analytically ! ! D51 D(1,16,17,26) 114.5778 calculate D2E/DX2 analytically ! ! D52 D(1,16,17,27) -126.4583 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) 27.9732 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,24) 147.1362 calculate D2E/DX2 analytically ! ! D55 D(16,17,18,25) -90.8983 calculate D2E/DX2 analytically ! ! D56 D(26,17,18,19) -89.6463 calculate D2E/DX2 analytically ! ! D57 D(26,17,18,24) 29.5167 calculate D2E/DX2 analytically ! ! D58 D(26,17,18,25) 151.4822 calculate D2E/DX2 analytically ! ! D59 D(27,17,18,19) 146.8558 calculate D2E/DX2 analytically ! ! D60 D(27,17,18,24) -93.9811 calculate D2E/DX2 analytically ! ! D61 D(27,17,18,25) 27.9844 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,1) -40.1386 calculate D2E/DX2 analytically ! ! D63 D(17,18,19,20) -165.5518 calculate D2E/DX2 analytically ! ! D64 D(24,18,19,1) -160.7104 calculate D2E/DX2 analytically ! ! D65 D(24,18,19,20) 73.8763 calculate D2E/DX2 analytically ! ! D66 D(25,18,19,1) 78.0251 calculate D2E/DX2 analytically ! ! D67 D(25,18,19,20) -47.3881 calculate D2E/DX2 analytically ! ! D68 D(1,19,20,21) 59.636 calculate D2E/DX2 analytically ! ! D69 D(1,19,20,22) 178.2085 calculate D2E/DX2 analytically ! ! D70 D(1,19,20,23) -61.2547 calculate D2E/DX2 analytically ! ! D71 D(18,19,20,21) 179.2531 calculate D2E/DX2 analytically ! ! D72 D(18,19,20,22) -62.1744 calculate D2E/DX2 analytically ! ! D73 D(18,19,20,23) 58.3624 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 6 0 0.000000 -0.000000 1.507901 3 6 0 1.225342 0.000000 2.199708 4 6 0 1.168693 -0.009420 3.569631 5 6 0 -0.037253 -0.020673 4.261115 6 6 0 -1.245527 -0.024595 3.608133 7 6 0 -1.202016 -0.013585 2.204648 8 1 0 -2.133275 -0.018125 1.650375 9 1 0 -2.181944 -0.040091 4.149692 10 8 0 0.204828 -0.063203 5.612599 11 6 0 1.615955 0.144324 5.753580 12 8 0 2.211798 -0.046572 4.466955 13 1 0 2.020540 -0.586092 6.453053 14 1 0 1.798592 1.170904 6.091764 15 1 0 2.164966 0.007970 1.664856 16 8 0 0.577015 -1.203753 -0.508200 17 6 0 1.338836 -0.896194 -1.685897 18 6 0 1.078333 0.584550 -1.941531 19 7 0 0.806972 1.066114 -0.592158 20 6 0 0.199187 2.383051 -0.529184 21 1 0 0.019707 2.657618 0.511031 22 1 0 0.878289 3.119389 -0.962105 23 1 0 -0.759838 2.434721 -1.073660 24 1 0 1.933599 1.101710 -2.380558 25 1 0 0.209437 0.721401 -2.609092 26 1 0 2.394807 -1.094650 -1.482886 27 1 0 1.007468 -1.534872 -2.507485 28 1 0 -1.047732 0.061189 -0.354071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507901 0.000000 3 C 2.517972 1.407147 0.000000 4 C 3.756088 2.369950 1.371125 0.000000 5 C 4.261328 2.753544 2.417431 1.390174 0.000000 6 C 3.817141 2.441909 2.844198 2.414575 1.373436 7 C 2.511076 1.389419 2.427401 2.735591 2.363425 8 H 2.697207 2.138104 3.403293 3.819242 3.348026 9 H 4.688542 3.426594 3.926021 3.400615 2.147671 10 O 5.616691 4.110291 3.562761 2.259568 1.373652 11 C 5.977945 4.545100 3.578186 2.234573 2.233333 12 O 4.984767 3.694620 2.472988 1.376459 2.258599 13 H 6.787340 5.374069 4.366553 3.061425 3.059216 14 H 6.458757 5.061398 4.104599 2.855012 2.853324 15 H 2.731096 2.170663 1.081214 2.149658 3.404578 16 O 1.428368 2.417981 3.033500 4.290131 4.952108 17 C 2.331929 3.577148 3.989232 5.332531 6.166612 18 C 2.296529 3.661021 4.184874 5.543813 6.331164 19 N 1.462345 2.489588 3.017639 4.313710 5.044609 20 C 2.449213 3.141389 3.765472 4.843980 5.364771 21 H 2.706376 2.838498 3.371664 4.217617 4.608646 22 H 3.380477 4.074667 4.455121 5.514564 6.162811 23 H 2.767303 3.629005 4.536932 5.590457 5.917002 24 H 3.258777 4.480255 4.763846 6.101183 7.018249 25 H 2.715077 4.184962 4.967599 6.295306 6.914569 26 H 3.021971 3.984741 4.015894 5.311215 6.329446 27 H 3.107781 4.415218 4.955903 6.267722 7.014142 28 H 1.107634 2.137387 3.419415 4.506990 4.725221 6 7 8 9 10 6 C 0.000000 7 C 1.404202 0.000000 8 H 2.149641 1.083735 0.000000 9 H 1.081851 2.178108 2.499887 0.000000 10 O 2.474450 3.687248 4.600866 2.799519 0.000000 11 C 3.580441 4.534404 5.560523 4.126803 1.433257 12 O 3.562464 4.095515 5.178184 4.405186 2.310997 13 H 4.367613 5.362982 6.375146 4.823325 2.067992 14 H 4.106616 5.051369 6.049736 4.591602 2.071884 15 H 3.925411 3.410046 4.298345 5.007230 4.408161 16 O 4.653631 3.455575 3.662081 5.537321 6.237272 17 C 5.955281 4.729828 4.894616 6.868981 7.432892 18 C 6.047326 4.769545 4.855866 6.937044 7.632003 19 N 4.800504 3.608865 3.853515 5.713357 6.335372 20 C 5.000135 3.896290 3.994559 5.782152 6.611028 21 H 4.288021 3.390615 3.618429 5.036343 5.784732 22 H 5.939891 4.916454 5.073319 6.743724 7.335474 23 H 5.310680 4.115462 3.914479 5.952351 7.202518 24 H 6.873124 5.665693 5.834545 7.802920 8.260522 25 H 6.428633 5.069960 4.917139 7.209697 8.259045 26 H 6.349450 5.263434 5.610682 7.333803 7.497052 27 H 6.690120 5.422208 5.427024 7.531582 8.291309 28 H 3.968065 2.564457 2.280898 4.645490 6.097994 11 12 13 14 15 11 C 0.000000 12 O 1.430691 0.000000 13 H 1.089247 2.066942 0.000000 14 H 1.096171 2.071954 1.807436 0.000000 15 H 4.127672 2.803021 4.827070 4.591750 0.000000 16 O 6.488960 5.363185 7.136128 7.119746 2.951616 17 C 7.517000 6.272280 8.173334 8.060787 3.567569 18 C 7.726420 6.538482 8.528024 8.086805 3.810412 19 N 6.463168 5.367143 7.337406 6.757892 2.838649 20 C 6.818524 5.908898 7.802870 6.918407 3.784060 21 H 6.029012 5.269463 7.059222 6.043123 3.599178 22 H 7.382114 6.424659 8.367790 7.375678 4.270526 23 H 7.582976 6.759131 8.573636 7.712724 4.684343 24 H 8.196444 6.948696 8.993827 8.473680 4.197043 25 H 8.499741 7.393894 9.333387 8.856205 4.753915 26 H 7.382961 6.044217 7.961020 7.928652 3.343183 27 H 8.451932 7.232445 9.067400 9.049541 4.596585 28 H 6.663749 5.820519 7.494679 7.133149 3.794777 16 17 18 19 20 16 O 0.000000 17 C 1.435943 0.000000 18 C 2.346014 1.525062 0.000000 19 N 2.283030 2.308635 1.458200 0.000000 20 C 3.606710 3.659267 2.449944 1.451789 0.000000 21 H 4.032321 4.381344 3.381325 2.090382 1.090710 22 H 4.357333 4.106201 2.724830 2.087555 1.091235 23 H 3.917322 3.984252 2.748673 2.135375 1.104017 24 H 3.265150 2.197253 1.091641 2.113985 2.842113 25 H 2.873165 2.178175 1.104240 2.131642 2.662179 26 H 2.065497 1.093468 2.182469 2.825512 4.221930 27 H 2.071731 1.092118 2.194829 3.236326 4.462859 28 H 2.064858 2.895868 2.704457 2.122849 2.641309 21 22 23 24 25 21 H 0.000000 22 H 1.766501 0.000000 23 H 1.780062 1.778953 0.000000 24 H 3.800674 2.682670 3.277118 0.000000 25 H 3.676968 2.985008 2.496499 1.780336 0.000000 26 H 4.867886 4.508788 4.751390 2.417132 3.056505 27 H 5.259665 4.905816 4.575685 2.797390 2.395401 28 H 2.937561 3.664948 2.496867 3.752022 2.664859 26 27 28 26 H 0.000000 27 H 1.779974 0.000000 28 H 3.802796 3.377640 0.000000 Stoichiometry C11H13NO3 Framework group C1[X(C11H13NO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.768338 0.451042 -0.389855 2 6 0 0.262778 0.485377 -0.313211 3 6 0 -0.438769 -0.682254 0.039679 4 6 0 -1.806583 -0.598786 0.085536 5 6 0 -2.486971 0.578702 -0.202868 6 6 0 -1.824556 1.729720 -0.553141 7 6 0 -0.423028 1.658587 -0.602577 8 1 0 0.138353 2.544163 -0.876600 9 1 0 -2.357863 2.642398 -0.783369 10 8 0 -3.840832 0.364692 -0.112422 11 6 0 -3.982635 -0.941271 0.460795 12 8 0 -2.713762 -1.595342 0.365787 13 1 0 -4.724759 -1.504847 -0.103201 14 1 0 -4.265452 -0.844638 1.515436 15 1 0 0.087400 -1.599822 0.263821 16 8 0 2.204461 -0.428891 -1.427039 17 6 0 3.390520 -1.111954 -0.992734 18 6 0 3.729485 -0.483501 0.354843 19 7 0 2.411083 -0.066249 0.817515 20 6 0 2.425992 0.862514 1.933252 21 1 0 1.404074 1.130495 2.204394 22 1 0 2.892741 0.387112 2.797504 23 1 0 2.980927 1.789656 1.706739 24 1 0 4.188723 -1.185820 1.053075 25 1 0 4.411203 0.375810 0.227598 26 1 0 3.167592 -2.178433 -0.900009 27 1 0 4.178635 -0.975704 -1.736395 28 1 0 2.134470 1.470649 -0.620510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4613907 0.3259063 0.3131519 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 513 symmetry adapted cartesian basis functions of A symmetry. There are 483 symmetry adapted basis functions of A symmetry. 483 basis functions, 734 primitive gaussians, 513 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1007.4325496764 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 483 RedAO= T EigKep= 1.89D-06 NBF= 483 NBsUse= 481 1.00D-06 EigRej= 7.41D-07 NBFU= 481 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385396/Gau-586960.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -707.584324888 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 481 NBasis= 483 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 481 NOA= 55 NOB= 55 NVA= 426 NVB= 426 **** Warning!!: The largest alpha MO coefficient is 0.11445693D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.69D-14 1.15D-09 XBig12= 1.82D+02 7.73D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.69D-14 1.15D-09 XBig12= 4.76D+01 1.48D+00. 84 vectors produced by pass 2 Test12= 2.69D-14 1.15D-09 XBig12= 6.79D-01 9.69D-02. 84 vectors produced by pass 3 Test12= 2.69D-14 1.15D-09 XBig12= 2.76D-03 4.65D-03. 84 vectors produced by pass 4 Test12= 2.69D-14 1.15D-09 XBig12= 7.77D-06 1.94D-04. 79 vectors produced by pass 5 Test12= 2.69D-14 1.15D-09 XBig12= 1.36D-08 7.12D-06. 25 vectors produced by pass 6 Test12= 2.69D-14 1.15D-09 XBig12= 2.29D-11 5.48D-07. 3 vectors produced by pass 7 Test12= 2.69D-14 1.15D-09 XBig12= 3.56D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 527 with 87 vectors. Isotropic polarizability for W= 0.000000 148.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17306 -19.17144 -19.12477 -14.31549 -10.29440 Alpha occ. eigenvalues -- -10.25122 -10.23673 -10.23505 -10.21841 -10.20198 Alpha occ. eigenvalues -- -10.19336 -10.18083 -10.17953 -10.17759 -10.17696 Alpha occ. eigenvalues -- -1.13337 -1.05254 -1.04181 -0.91973 -0.86928 Alpha occ. eigenvalues -- -0.79042 -0.76212 -0.74840 -0.70957 -0.68065 Alpha occ. eigenvalues -- -0.63597 -0.62993 -0.61582 -0.59059 -0.53696 Alpha occ. eigenvalues -- -0.53013 -0.52530 -0.51115 -0.50376 -0.47901 Alpha occ. eigenvalues -- -0.46229 -0.45294 -0.44956 -0.43823 -0.42330 Alpha occ. eigenvalues -- -0.41534 -0.40080 -0.39680 -0.39359 -0.38840 Alpha occ. eigenvalues -- -0.37456 -0.37393 -0.36878 -0.35454 -0.33138 Alpha occ. eigenvalues -- -0.32127 -0.26675 -0.25010 -0.23479 -0.21783 Alpha virt. eigenvalues -- -0.01832 -0.00386 0.00191 0.01024 0.01555 Alpha virt. eigenvalues -- 0.02017 0.02573 0.02964 0.03770 0.03916 Alpha virt. eigenvalues -- 0.04278 0.04531 0.05485 0.06017 0.06398 Alpha virt. eigenvalues -- 0.07175 0.07431 0.08044 0.08538 0.09407 Alpha virt. eigenvalues -- 0.09612 0.10315 0.11003 0.11394 0.11869 Alpha virt. eigenvalues -- 0.12731 0.13036 0.13155 0.13733 0.14385 Alpha virt. eigenvalues -- 0.14695 0.14847 0.15260 0.15645 0.16355 Alpha virt. eigenvalues -- 0.16890 0.17226 0.17553 0.18021 0.18192 Alpha virt. eigenvalues -- 0.18796 0.19094 0.19345 0.19862 0.19948 Alpha virt. eigenvalues -- 0.20521 0.20729 0.21143 0.21443 0.22001 Alpha virt. eigenvalues -- 0.22551 0.22874 0.23573 0.23638 0.23730 Alpha virt. eigenvalues -- 0.24718 0.25299 0.25686 0.25928 0.26395 Alpha virt. eigenvalues -- 0.27235 0.27367 0.28170 0.28780 0.28976 Alpha virt. eigenvalues -- 0.29415 0.29603 0.29837 0.30432 0.30785 Alpha virt. eigenvalues -- 0.31164 0.31642 0.32138 0.32640 0.32858 Alpha virt. eigenvalues -- 0.33812 0.34331 0.34554 0.35576 0.36339 Alpha virt. eigenvalues -- 0.37620 0.37720 0.38814 0.40202 0.40533 Alpha virt. eigenvalues -- 0.40999 0.43093 0.43720 0.45387 0.46173 Alpha virt. eigenvalues -- 0.46697 0.46992 0.48143 0.48928 0.49608 Alpha virt. eigenvalues -- 0.50430 0.51269 0.51878 0.52503 0.53492 Alpha virt. eigenvalues -- 0.53556 0.55017 0.55283 0.56473 0.57097 Alpha virt. eigenvalues -- 0.58447 0.58845 0.59820 0.60358 0.61006 Alpha virt. eigenvalues -- 0.61914 0.62696 0.63745 0.64308 0.64588 Alpha virt. eigenvalues -- 0.64882 0.66138 0.66313 0.66777 0.67051 Alpha virt. eigenvalues -- 0.68303 0.68559 0.69224 0.69891 0.70113 Alpha virt. eigenvalues -- 0.70635 0.71401 0.71873 0.72419 0.73137 Alpha virt. eigenvalues -- 0.73940 0.74592 0.75562 0.76269 0.77527 Alpha virt. eigenvalues -- 0.78532 0.79851 0.80459 0.81308 0.82094 Alpha virt. eigenvalues -- 0.82435 0.83697 0.84853 0.85812 0.86404 Alpha virt. eigenvalues -- 0.87506 0.89176 0.89982 0.90821 0.91421 Alpha virt. eigenvalues -- 0.93898 0.94200 0.95281 0.96487 0.97811 Alpha virt. eigenvalues -- 0.98696 1.00641 1.01444 1.02205 1.02899 Alpha virt. eigenvalues -- 1.03914 1.05155 1.05878 1.07191 1.07991 Alpha virt. eigenvalues -- 1.09443 1.10473 1.11444 1.13065 1.13634 Alpha virt. eigenvalues -- 1.14294 1.15110 1.15453 1.17340 1.19199 Alpha virt. eigenvalues -- 1.19634 1.19817 1.20500 1.21940 1.22604 Alpha virt. eigenvalues -- 1.22938 1.23792 1.24480 1.25950 1.26914 Alpha virt. eigenvalues -- 1.28375 1.29930 1.30969 1.31459 1.33116 Alpha virt. eigenvalues -- 1.33297 1.34671 1.36610 1.36800 1.37255 Alpha virt. eigenvalues -- 1.38521 1.38720 1.42145 1.42465 1.44087 Alpha virt. eigenvalues -- 1.44728 1.46727 1.47907 1.49624 1.50166 Alpha virt. eigenvalues -- 1.51859 1.52622 1.55195 1.57231 1.58502 Alpha virt. eigenvalues -- 1.58634 1.61965 1.63863 1.64985 1.66343 Alpha virt. eigenvalues -- 1.67701 1.70374 1.71767 1.72964 1.74619 Alpha virt. eigenvalues -- 1.75187 1.75478 1.78565 1.79854 1.80833 Alpha virt. eigenvalues -- 1.82560 1.83628 1.85120 1.85626 1.86707 Alpha virt. eigenvalues -- 1.87924 1.89659 1.92336 1.95439 1.95962 Alpha virt. eigenvalues -- 1.97844 1.98135 1.99353 2.00215 2.02106 Alpha virt. eigenvalues -- 2.05919 2.06591 2.10334 2.13096 2.16100 Alpha virt. eigenvalues -- 2.18680 2.19900 2.20882 2.21551 2.22679 Alpha virt. eigenvalues -- 2.24536 2.24776 2.26509 2.27485 2.28854 Alpha virt. eigenvalues -- 2.31209 2.32680 2.36324 2.36677 2.37489 Alpha virt. eigenvalues -- 2.38771 2.40081 2.42092 2.42814 2.43867 Alpha virt. eigenvalues -- 2.46449 2.47234 2.48350 2.51429 2.53028 Alpha virt. eigenvalues -- 2.55160 2.58585 2.60666 2.61313 2.63850 Alpha virt. eigenvalues -- 2.64550 2.67515 2.70594 2.72367 2.73168 Alpha virt. eigenvalues -- 2.76578 2.78281 2.78945 2.81108 2.81897 Alpha virt. eigenvalues -- 2.85790 2.87356 2.88952 2.91995 2.92777 Alpha virt. eigenvalues -- 2.93623 2.94757 2.96628 2.99515 3.02589 Alpha virt. eigenvalues -- 3.07178 3.08240 3.10917 3.12073 3.13669 Alpha virt. eigenvalues -- 3.16752 3.18151 3.19569 3.22886 3.24539 Alpha virt. eigenvalues -- 3.25420 3.28226 3.28881 3.29665 3.30554 Alpha virt. eigenvalues -- 3.31786 3.32848 3.33915 3.34732 3.35762 Alpha virt. eigenvalues -- 3.35975 3.37025 3.38907 3.40433 3.41325 Alpha virt. eigenvalues -- 3.41892 3.42497 3.44312 3.45912 3.48325 Alpha virt. eigenvalues -- 3.50278 3.50826 3.51755 3.52958 3.53658 Alpha virt. eigenvalues -- 3.55692 3.57637 3.57932 3.58269 3.60139 Alpha virt. eigenvalues -- 3.61430 3.63047 3.64658 3.65016 3.65834 Alpha virt. eigenvalues -- 3.66371 3.68189 3.69225 3.69864 3.70569 Alpha virt. eigenvalues -- 3.73116 3.76129 3.77332 3.78096 3.81082 Alpha virt. eigenvalues -- 3.81932 3.83986 3.85959 3.87977 3.89246 Alpha virt. eigenvalues -- 3.91185 3.96040 3.96756 3.99992 4.03277 Alpha virt. eigenvalues -- 4.06624 4.07700 4.08915 4.14510 4.16076 Alpha virt. eigenvalues -- 4.17476 4.18075 4.20617 4.23844 4.27106 Alpha virt. eigenvalues -- 4.31230 4.32202 4.34836 4.44597 4.51184 Alpha virt. eigenvalues -- 4.52531 4.66577 4.79914 4.85115 4.97481 Alpha virt. eigenvalues -- 5.03022 5.06890 5.07741 5.15497 5.24128 Alpha virt. eigenvalues -- 5.27735 5.30028 5.33833 5.41864 5.46995 Alpha virt. eigenvalues -- 5.52893 5.57769 5.66737 5.69991 5.76366 Alpha virt. eigenvalues -- 5.94501 6.95715 6.97197 7.00839 7.06245 Alpha virt. eigenvalues -- 7.06948 7.10117 7.12337 7.15397 7.18304 Alpha virt. eigenvalues -- 7.30180 7.31712 7.34990 7.45013 7.51908 Alpha virt. eigenvalues -- 7.53097 23.70048 23.89471 23.92435 23.96645 Alpha virt. eigenvalues -- 24.04742 24.06700 24.10947 24.12735 24.16488 Alpha virt. eigenvalues -- 24.21184 24.25986 35.59839 50.02410 50.05943 Alpha virt. eigenvalues -- 50.09607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.695072 -3.083647 -2.710989 0.266750 -0.445335 0.514774 2 C -3.083647 11.062053 0.858624 -1.997273 -1.274033 0.091123 3 C -2.710989 0.858624 9.424305 0.825551 -0.788414 -0.980540 4 C 0.266750 -1.997273 0.825551 8.548004 0.051121 -1.214747 5 C -0.445335 -1.274033 -0.788414 0.051121 8.662886 -0.747420 6 C 0.514774 0.091123 -0.980540 -1.214747 -0.747420 7.976564 7 C 0.573507 0.294121 -0.791974 -0.987205 -0.218298 0.840012 8 H 0.015378 -0.034137 0.011085 -0.012342 0.005789 -0.079022 9 H 0.009967 0.004969 -0.012031 -0.014700 -0.044269 0.411875 10 O -0.001850 0.021386 0.048711 0.201137 0.242474 -0.458973 11 C -0.015089 -0.005283 0.051793 -0.152821 -0.102347 -0.021311 12 O 0.049864 -0.066051 -0.402761 0.156864 0.138198 0.039909 13 H -0.000114 -0.008049 -0.011809 -0.000782 0.021761 -0.007188 14 H -0.000227 0.012771 0.018306 0.008778 -0.022304 0.019181 15 H -0.037745 -0.043576 0.459341 -0.021607 -0.010649 -0.014284 16 O 0.320142 -0.000266 -0.045689 0.074989 0.032831 -0.032242 17 C -0.343700 0.028836 0.103715 0.010346 0.009969 -0.017257 18 C 0.340421 -0.325256 -0.083137 0.021920 -0.000299 0.002347 19 N -0.173891 0.000806 0.315565 0.048921 0.061471 -0.069761 20 C -0.117988 -0.023424 -0.025038 -0.027849 -0.002032 0.036968 21 H -0.011757 0.009074 0.019055 0.006138 0.005877 -0.005247 22 H 0.012044 -0.000996 0.004094 0.002209 0.000316 -0.001641 23 H -0.014671 -0.018529 -0.011394 -0.002842 -0.000611 0.004617 24 H -0.001571 0.015509 0.007703 0.000895 0.000272 -0.000385 25 H -0.018826 0.020751 -0.009585 -0.002649 -0.000059 0.001869 26 H -0.051318 0.060793 0.001611 -0.011661 -0.000610 0.000776 27 H 0.016752 -0.034310 0.008221 0.003205 0.000271 -0.000742 28 H 0.571710 -0.281013 0.004269 0.008187 0.000975 0.003810 7 8 9 10 11 12 1 C 0.573507 0.015378 0.009967 -0.001850 -0.015089 0.049864 2 C 0.294121 -0.034137 0.004969 0.021386 -0.005283 -0.066051 3 C -0.791974 0.011085 -0.012031 0.048711 0.051793 -0.402761 4 C -0.987205 -0.012342 -0.014700 0.201137 -0.152821 0.156864 5 C -0.218298 0.005789 -0.044269 0.242474 -0.102347 0.138198 6 C 0.840012 -0.079022 0.411875 -0.458973 -0.021311 0.039909 7 C 6.407629 0.417140 -0.013939 -0.121924 0.000270 0.030540 8 H 0.417140 0.586595 -0.005286 -0.000491 -0.000129 0.000259 9 H -0.013939 -0.005286 0.568628 -0.001936 0.001385 0.000058 10 O -0.121924 -0.000491 -0.001936 8.450866 0.218179 -0.023920 11 C 0.000270 -0.000129 0.001385 0.218179 4.730946 0.225015 12 O 0.030540 0.000259 0.000058 -0.023920 0.225015 8.427316 13 H 0.002626 -0.000001 -0.000008 -0.042538 0.428672 -0.043208 14 H -0.003231 0.000000 -0.000010 -0.064787 0.420577 -0.064184 15 H -0.005281 -0.000370 0.000102 0.000243 0.002025 -0.002501 16 O -0.047690 0.000148 0.000057 0.000009 -0.000097 0.000212 17 C -0.026428 0.001049 0.000010 -0.000069 0.000699 -0.000016 18 C 0.011794 0.000188 0.000040 -0.000044 -0.001353 0.000391 19 N -0.082035 0.000325 0.000102 0.000200 0.001690 0.000870 20 C 0.038018 0.001593 0.000051 -0.000157 -0.000403 -0.000515 21 H -0.006459 -0.000128 -0.000008 0.000022 0.000153 0.000057 22 H -0.005499 -0.000011 0.000000 -0.000001 0.000004 -0.000001 23 H 0.012428 0.000311 -0.000000 0.000000 -0.000020 -0.000001 24 H -0.002191 -0.000000 0.000000 -0.000000 0.000016 -0.000000 25 H 0.011963 0.000053 0.000000 0.000000 0.000001 0.000000 26 H 0.004581 -0.000005 0.000000 0.000000 0.000015 0.000002 27 H -0.003630 0.000007 0.000000 -0.000000 -0.000002 0.000001 28 H 0.009786 0.010642 -0.000044 -0.000010 -0.000190 0.000026 13 14 15 16 17 18 1 C -0.000114 -0.000227 -0.037745 0.320142 -0.343700 0.340421 2 C -0.008049 0.012771 -0.043576 -0.000266 0.028836 -0.325256 3 C -0.011809 0.018306 0.459341 -0.045689 0.103715 -0.083137 4 C -0.000782 0.008778 -0.021607 0.074989 0.010346 0.021920 5 C 0.021761 -0.022304 -0.010649 0.032831 0.009969 -0.000299 6 C -0.007188 0.019181 -0.014284 -0.032242 -0.017257 0.002347 7 C 0.002626 -0.003231 -0.005281 -0.047690 -0.026428 0.011794 8 H -0.000001 0.000000 -0.000370 0.000148 0.001049 0.000188 9 H -0.000008 -0.000010 0.000102 0.000057 0.000010 0.000040 10 O -0.042538 -0.064787 0.000243 0.000009 -0.000069 -0.000044 11 C 0.428672 0.420577 0.002025 -0.000097 0.000699 -0.001353 12 O -0.043208 -0.064184 -0.002501 0.000212 -0.000016 0.000391 13 H 0.597784 -0.064655 -0.000008 0.000001 0.000009 -0.000001 14 H -0.064655 0.622994 -0.000004 -0.000000 -0.000022 0.000002 15 H -0.000008 -0.000004 0.543686 0.003201 -0.000845 0.002024 16 O 0.000001 -0.000000 0.003201 8.152417 0.197867 -0.129144 17 C 0.000009 -0.000022 -0.000845 0.197867 5.198316 0.013596 18 C -0.000001 0.000002 0.002024 -0.129144 0.013596 5.437937 19 N 0.000010 -0.000036 0.010550 -0.037585 -0.020755 0.208682 20 C -0.000019 0.000093 0.001105 0.004350 -0.015963 -0.127238 21 H 0.000000 -0.000005 0.000009 0.000534 0.000710 0.004281 22 H -0.000000 -0.000000 0.000004 -0.000116 -0.001293 0.005380 23 H 0.000000 0.000000 0.000026 0.000374 0.001744 -0.011941 24 H -0.000000 0.000000 0.000063 0.006534 -0.021021 0.396705 25 H 0.000000 -0.000000 -0.000000 -0.003781 -0.051089 0.398071 26 H -0.000000 -0.000000 0.000144 -0.059225 0.452768 -0.068017 27 H -0.000000 0.000000 0.000016 -0.052485 0.429187 -0.035809 28 H -0.000000 0.000000 0.000146 -0.063734 0.013661 0.004112 19 20 21 22 23 24 1 C -0.173891 -0.117988 -0.011757 0.012044 -0.014671 -0.001571 2 C 0.000806 -0.023424 0.009074 -0.000996 -0.018529 0.015509 3 C 0.315565 -0.025038 0.019055 0.004094 -0.011394 0.007703 4 C 0.048921 -0.027849 0.006138 0.002209 -0.002842 0.000895 5 C 0.061471 -0.002032 0.005877 0.000316 -0.000611 0.000272 6 C -0.069761 0.036968 -0.005247 -0.001641 0.004617 -0.000385 7 C -0.082035 0.038018 -0.006459 -0.005499 0.012428 -0.002191 8 H 0.000325 0.001593 -0.000128 -0.000011 0.000311 -0.000000 9 H 0.000102 0.000051 -0.000008 0.000000 -0.000000 0.000000 10 O 0.000200 -0.000157 0.000022 -0.000001 0.000000 -0.000000 11 C 0.001690 -0.000403 0.000153 0.000004 -0.000020 0.000016 12 O 0.000870 -0.000515 0.000057 -0.000001 -0.000001 -0.000000 13 H 0.000010 -0.000019 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000036 0.000093 -0.000005 -0.000000 0.000000 0.000000 15 H 0.010550 0.001105 0.000009 0.000004 0.000026 0.000063 16 O -0.037585 0.004350 0.000534 -0.000116 0.000374 0.006534 17 C -0.020755 -0.015963 0.000710 -0.001293 0.001744 -0.021021 18 C 0.208682 -0.127238 0.004281 0.005380 -0.011941 0.396705 19 N 6.801720 0.312641 -0.045216 -0.046257 -0.052956 -0.044182 20 C 0.312641 4.970771 0.408683 0.406555 0.429872 -0.003650 21 H -0.045216 0.408683 0.541705 -0.022511 -0.038323 0.000107 22 H -0.046257 0.406555 -0.022511 0.568112 -0.042882 0.003920 23 H -0.052956 0.429872 -0.038323 -0.042882 0.603264 -0.002394 24 H -0.044182 -0.003650 0.000107 0.003920 -0.002394 0.594188 25 H -0.056577 0.016544 -0.000518 -0.002712 0.018248 -0.053752 26 H 0.002194 -0.000291 0.000028 0.000007 0.000023 -0.008113 27 H 0.008601 0.000916 0.000023 -0.000042 0.000107 0.003837 28 H -0.068217 0.022469 -0.002938 -0.001115 0.015532 -0.001279 25 26 27 28 1 C -0.018826 -0.051318 0.016752 0.571710 2 C 0.020751 0.060793 -0.034310 -0.281013 3 C -0.009585 0.001611 0.008221 0.004269 4 C -0.002649 -0.011661 0.003205 0.008187 5 C -0.000059 -0.000610 0.000271 0.000975 6 C 0.001869 0.000776 -0.000742 0.003810 7 C 0.011963 0.004581 -0.003630 0.009786 8 H 0.000053 -0.000005 0.000007 0.010642 9 H 0.000000 0.000000 0.000000 -0.000044 10 O 0.000000 0.000000 -0.000000 -0.000010 11 C 0.000001 0.000015 -0.000002 -0.000190 12 O 0.000000 0.000002 0.000001 0.000026 13 H 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000144 0.000016 0.000146 16 O -0.003781 -0.059225 -0.052485 -0.063734 17 C -0.051089 0.452768 0.429187 0.013661 18 C 0.398071 -0.068017 -0.035809 0.004112 19 N -0.056577 0.002194 0.008601 -0.068217 20 C 0.016544 -0.000291 0.000916 0.022469 21 H -0.000518 0.000028 0.000023 -0.002938 22 H -0.002712 0.000007 -0.000042 -0.001115 23 H 0.018248 0.000023 0.000107 0.015532 24 H -0.053752 -0.008113 0.003837 -0.001279 25 H 0.635341 0.007876 -0.010908 0.011356 26 H 0.007876 0.621419 -0.059930 -0.001631 27 H -0.010908 -0.059930 0.617397 0.003208 28 H 0.011356 -0.001631 0.003208 0.677469 Mulliken charges: 1 1 C -0.357665 2 C 0.715027 3 C -0.288589 4 C 0.211465 5 C 0.422471 6 C -0.293066 7 C -0.338629 8 H 0.081359 9 H 0.094987 10 O -0.466528 11 C 0.217604 12 O -0.466424 13 H 0.127517 14 H 0.116764 15 H 0.114183 16 O -0.321612 17 C 0.035973 18 C -0.065652 19 N -0.076880 20 C -0.306061 21 H 0.136651 22 H 0.122433 23 H 0.110019 24 H 0.108788 25 H 0.088382 26 H 0.108562 27 H 0.106108 28 H 0.062815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.294850 2 C 0.715027 3 C -0.174406 4 C 0.211465 5 C 0.422471 6 C -0.198080 7 C -0.257270 10 O -0.466528 11 C 0.461884 12 O -0.466424 16 O -0.321612 17 C 0.250643 18 C 0.131518 19 N -0.076880 20 C 0.063041 APT charges: 1 1 C 0.895885 2 C -0.133106 3 C -0.053018 4 C 0.413740 5 C 0.477945 6 C -0.068831 7 C -0.062763 8 H 0.041905 9 H 0.054385 10 O -0.826971 11 C 0.860080 12 O -0.795681 13 H -0.030374 14 H -0.064489 15 H 0.085201 16 O -0.759990 17 C 0.486598 18 C 0.315970 19 N -0.710023 20 C 0.343698 21 H -0.003659 22 H -0.021155 23 H -0.079711 24 H -0.031386 25 H -0.095693 26 H -0.055206 27 H -0.057624 28 H -0.125725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.770160 2 C -0.133106 3 C 0.032183 4 C 0.413740 5 C 0.477945 6 C -0.014446 7 C -0.020859 10 O -0.826971 11 C 0.765216 12 O -0.795681 16 O -0.759990 17 C 0.373768 18 C 0.188891 19 N -0.710023 20 C 0.239173 Electronic spatial extent (au): = 3663.9560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7259 Y= 0.3392 Z= 1.7584 Tot= 1.9323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.3256 YY= -86.1839 ZZ= -91.6078 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7135 YY= -2.1448 ZZ= -7.5687 XY= 1.6986 XZ= 0.1465 YZ= -0.8362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0361 YYY= 0.0834 ZZZ= 11.7983 XYY= -0.5893 XXY= -34.1717 XXZ= 12.9002 XZZ= -6.0008 YZZ= -2.6937 YYZ= -7.4217 XYZ= 2.8844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.1654 YYYY= -642.8309 ZZZZ= -494.0631 XXXY= 95.2331 XXXZ= -69.7905 YYYX= -25.4353 YYYZ= -11.9119 ZZZX= -1.2348 ZZZY= 2.4302 XXYY= -698.9543 XXZZ= -678.2787 YYZZ= -194.2818 XXYZ= -3.1666 YYXZ= 1.9044 ZZXY= 4.2358 N-N= 1.007432549676D+03 E-N=-3.666742072656D+03 KE= 7.047948924254D+02 Exact polarizability: 195.070 1.956 139.095 -4.336 -5.936 110.144 Approx polarizability: 260.232 2.971 232.597 -7.423 -18.587 165.293 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 --- -3.1843 -0.0006 0.0005 0.0011 1.9259 4.9927 Low frequencies --- 29.2219 59.0554 75.4165 Diagonal vibrational polarizability: 31.7883792 27.4199764 34.4209856 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 -- 29.2210 59.0545 75.4163 Red. masses -- 4.4136 3.4437 3.5751 Frc consts -- 0.0022 0.0071 0.0120 IR Inten -- 0.1451 1.5029 3.5210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.06 0.00 0.06 0.05 0.02 0.08 -0.03 2 6 -0.00 -0.02 -0.03 0.00 0.06 0.10 0.01 0.05 -0.09 3 6 -0.01 -0.05 -0.15 0.02 0.05 0.11 0.05 0.03 -0.11 4 6 -0.01 -0.03 -0.09 0.01 0.01 0.04 0.05 -0.00 -0.06 5 6 0.01 0.02 0.08 -0.01 -0.02 -0.02 0.01 -0.01 -0.00 6 6 0.02 0.05 0.20 -0.03 -0.00 -0.00 -0.02 0.01 -0.02 7 6 0.01 0.03 0.13 -0.02 0.04 0.06 -0.02 0.04 -0.06 8 1 0.02 0.05 0.21 -0.04 0.05 0.05 -0.05 0.06 -0.04 9 1 0.03 0.09 0.33 -0.04 -0.02 -0.04 -0.05 0.00 0.03 10 8 0.00 0.04 0.11 -0.01 -0.06 -0.10 0.02 -0.04 0.07 11 6 -0.00 -0.03 -0.05 -0.01 -0.08 -0.14 0.10 -0.01 0.15 12 8 -0.02 -0.05 -0.19 0.04 -0.01 0.01 0.08 -0.02 -0.04 13 1 -0.03 0.05 -0.10 0.09 -0.11 -0.24 -0.00 -0.03 0.31 14 1 0.04 -0.16 -0.03 -0.14 -0.11 -0.17 0.29 0.04 0.20 15 1 -0.02 -0.09 -0.28 0.03 0.07 0.14 0.07 0.04 -0.13 16 8 -0.02 -0.16 0.04 -0.06 0.08 0.01 0.10 0.14 -0.06 17 6 -0.01 -0.11 0.10 -0.18 -0.13 0.00 -0.11 -0.12 0.09 18 6 0.00 0.04 0.03 -0.02 -0.10 -0.06 -0.10 -0.13 0.08 19 7 0.01 0.09 -0.00 0.05 0.04 0.02 -0.09 0.01 -0.01 20 6 0.02 0.22 -0.11 0.21 0.08 -0.02 -0.08 -0.01 0.01 21 1 0.03 0.24 -0.12 0.25 0.19 0.04 -0.08 0.09 -0.07 22 1 0.03 0.31 -0.06 0.22 0.07 -0.03 -0.20 -0.07 0.04 23 1 0.02 0.19 -0.21 0.28 0.02 -0.09 0.03 -0.06 0.07 24 1 0.02 0.12 0.10 -0.04 -0.11 -0.05 -0.23 -0.18 0.12 25 1 0.00 0.03 -0.08 0.05 -0.17 -0.15 0.00 -0.22 0.10 26 1 -0.01 -0.10 0.22 -0.37 -0.08 0.09 -0.36 -0.07 0.13 27 1 -0.02 -0.19 0.08 -0.19 -0.33 -0.04 -0.02 -0.34 0.15 28 1 0.00 -0.07 -0.17 -0.00 0.06 0.04 0.02 0.09 0.04 4 5 6 A A A Frequencies -- 105.7117 153.9480 167.6602 Red. masses -- 2.6125 4.0073 2.3306 Frc consts -- 0.0172 0.0560 0.0386 IR Inten -- 7.9450 2.7430 1.0876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.01 0.00 0.03 -0.00 0.00 -0.03 2 6 -0.01 -0.01 0.06 -0.01 -0.13 0.00 0.01 0.04 0.01 3 6 -0.02 -0.02 0.01 -0.06 -0.11 -0.02 0.03 0.04 0.03 4 6 -0.02 -0.02 -0.04 -0.07 -0.05 -0.02 0.03 0.02 0.03 5 6 -0.02 -0.02 -0.05 -0.02 -0.02 0.00 0.02 0.01 0.00 6 6 -0.01 -0.01 -0.00 0.02 -0.05 -0.02 0.01 0.03 0.03 7 6 -0.00 -0.01 0.06 0.01 -0.12 -0.01 0.01 0.04 0.04 8 1 0.01 0.00 0.10 0.05 -0.13 -0.00 0.01 0.05 0.04 9 1 0.00 -0.01 -0.02 0.06 -0.03 -0.01 -0.00 0.02 0.03 10 8 -0.02 -0.05 -0.15 -0.03 0.08 0.06 0.02 -0.03 -0.07 11 6 0.04 0.10 0.19 -0.11 0.06 -0.01 0.04 -0.00 -0.00 12 8 -0.05 -0.03 -0.14 -0.13 -0.00 0.00 0.05 0.01 0.01 13 1 -0.21 0.05 0.58 -0.12 0.12 -0.05 0.04 -0.04 0.03 14 1 0.45 0.36 0.28 -0.14 0.02 -0.01 0.06 0.04 -0.00 15 1 -0.03 -0.03 -0.00 -0.11 -0.14 0.00 0.04 0.04 0.01 16 8 -0.05 -0.01 0.04 0.19 0.20 -0.08 -0.04 -0.06 -0.01 17 6 -0.01 0.02 -0.02 -0.02 -0.06 0.08 -0.08 -0.10 0.06 18 6 0.03 0.02 -0.03 0.09 0.11 -0.05 0.03 0.14 -0.09 19 7 0.04 0.00 0.03 0.08 0.01 0.00 0.02 0.02 -0.04 20 6 0.09 0.02 0.02 0.06 0.00 0.01 -0.14 -0.11 0.05 21 1 0.10 0.01 0.07 0.05 -0.11 0.10 -0.19 -0.33 0.09 22 1 0.14 0.03 -0.00 0.18 0.05 -0.03 -0.05 -0.13 -0.01 23 1 0.07 0.02 -0.03 -0.06 0.07 -0.03 -0.31 0.03 0.17 24 1 0.07 0.03 -0.05 0.22 0.23 -0.02 0.21 0.31 -0.04 25 1 0.01 0.03 -0.05 -0.02 0.16 -0.23 -0.10 0.22 -0.32 26 1 0.02 0.02 -0.02 -0.30 0.01 0.32 -0.17 -0.06 0.31 27 1 -0.04 0.05 -0.05 0.01 -0.43 0.05 -0.12 -0.33 -0.03 28 1 -0.02 -0.00 0.04 -0.13 0.07 0.13 0.02 -0.02 -0.08 7 8 9 A A A Frequencies -- 198.2296 238.4836 245.7582 Red. masses -- 5.2378 1.0857 5.2539 Frc consts -- 0.1213 0.0364 0.1870 IR Inten -- 0.6032 0.6469 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.08 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 2 6 -0.01 0.06 0.00 0.00 0.00 -0.00 0.02 -0.03 0.11 3 6 0.00 0.05 -0.02 0.01 0.00 -0.01 0.03 0.03 0.34 4 6 0.00 0.01 -0.11 0.01 0.00 -0.01 0.02 0.02 0.17 5 6 -0.02 0.01 -0.03 0.01 0.00 -0.01 0.05 0.03 0.15 6 6 -0.04 -0.03 -0.21 0.01 0.00 -0.00 0.05 -0.02 -0.01 7 6 -0.03 -0.00 -0.20 0.01 0.01 0.00 0.04 -0.07 -0.09 8 1 -0.05 -0.02 -0.30 0.01 0.01 0.01 0.05 -0.15 -0.31 9 1 -0.05 -0.05 -0.27 0.00 0.00 0.00 0.06 -0.06 -0.15 10 8 -0.01 0.07 0.28 0.01 -0.00 -0.00 0.05 0.04 0.05 11 6 0.04 -0.06 0.02 0.01 -0.00 -0.00 0.03 0.00 -0.04 12 8 0.03 -0.03 -0.17 0.01 0.00 0.01 -0.04 -0.06 -0.28 13 1 0.02 0.04 -0.07 0.02 -0.00 -0.01 -0.09 0.10 0.03 14 1 0.06 -0.27 0.04 0.00 -0.00 -0.00 0.19 -0.04 0.01 15 1 0.01 0.07 0.02 0.01 0.00 -0.01 0.03 0.05 0.43 16 8 -0.12 -0.07 0.11 -0.00 0.02 -0.00 0.01 0.05 -0.06 17 6 -0.06 -0.00 0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.04 18 6 0.03 0.07 -0.04 -0.02 -0.04 0.02 -0.02 -0.04 -0.00 19 7 0.04 0.01 0.06 -0.02 -0.03 0.02 -0.02 -0.01 -0.03 20 6 0.14 -0.08 0.14 -0.01 0.03 -0.02 -0.16 0.06 -0.10 21 1 0.17 -0.16 0.32 -0.02 -0.39 0.34 -0.21 0.03 -0.23 22 1 0.29 -0.15 0.02 0.51 0.25 -0.18 -0.22 0.17 -0.01 23 1 0.07 -0.03 0.16 -0.48 0.25 -0.26 -0.20 0.08 -0.12 24 1 0.14 0.14 -0.05 -0.05 -0.07 0.01 -0.06 -0.08 -0.02 25 1 -0.04 0.11 -0.14 0.00 -0.05 0.05 0.01 -0.06 0.03 26 1 -0.01 -0.01 0.09 -0.01 0.00 -0.05 -0.05 0.01 -0.07 27 1 -0.13 -0.01 -0.05 0.00 0.03 0.01 0.00 0.00 -0.01 28 1 0.04 -0.01 0.04 0.01 -0.00 0.05 -0.03 -0.00 -0.00 10 11 12 A A A Frequencies -- 281.5744 335.8629 348.6740 Red. masses -- 5.5592 2.9660 4.1858 Frc consts -- 0.2597 0.1971 0.2998 IR Inten -- 0.8767 0.5338 1.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.11 0.00 0.10 -0.09 -0.08 -0.01 -0.01 2 6 -0.01 0.08 -0.08 0.00 -0.03 -0.02 -0.04 -0.05 -0.15 3 6 -0.06 0.15 0.07 0.02 -0.06 -0.01 0.02 -0.06 -0.07 4 6 -0.08 0.13 0.11 0.01 -0.07 0.04 0.04 0.00 0.17 5 6 -0.16 0.07 0.12 0.05 -0.04 0.04 0.08 0.04 0.21 6 6 -0.14 0.06 0.07 0.02 -0.04 0.02 0.03 0.02 0.09 7 6 -0.11 0.06 -0.07 0.01 -0.04 -0.02 0.01 -0.04 -0.15 8 1 -0.19 0.07 -0.18 0.01 -0.05 -0.05 0.03 -0.09 -0.26 9 1 -0.12 0.06 0.03 -0.00 -0.06 0.02 -0.00 -0.01 0.03 10 8 -0.17 -0.09 -0.05 0.05 0.03 -0.02 0.07 -0.02 -0.11 11 6 -0.04 -0.09 0.01 -0.04 0.06 -0.02 0.03 0.03 -0.04 12 8 -0.01 0.01 -0.08 -0.07 -0.03 0.00 0.01 -0.01 -0.02 13 1 -0.06 -0.15 0.10 -0.07 0.10 -0.02 0.00 0.03 -0.01 14 1 0.05 -0.06 0.04 -0.05 0.08 -0.02 0.05 0.09 -0.04 15 1 -0.09 0.13 0.06 0.05 -0.06 -0.06 0.05 -0.07 -0.20 16 8 0.19 -0.08 -0.03 -0.05 -0.03 0.01 -0.03 0.01 -0.01 17 6 0.18 -0.07 0.07 -0.03 0.01 -0.02 -0.03 0.05 0.04 18 6 0.09 -0.04 0.06 -0.01 -0.06 0.03 -0.13 0.11 0.01 19 7 0.07 0.03 -0.07 0.07 0.25 -0.09 -0.17 -0.05 0.05 20 6 0.11 -0.10 0.02 0.00 -0.02 0.13 0.15 -0.04 0.05 21 1 0.13 -0.23 0.21 -0.02 -0.23 0.26 0.26 0.15 0.28 22 1 0.29 -0.17 -0.11 0.09 -0.23 -0.03 0.26 -0.13 -0.07 23 1 0.00 -0.02 0.07 -0.11 0.12 0.41 0.29 -0.15 -0.08 24 1 -0.03 -0.04 0.14 -0.30 -0.22 0.07 0.01 0.22 0.03 25 1 0.16 -0.09 0.11 0.28 -0.27 0.13 -0.30 0.24 -0.03 26 1 0.18 -0.07 0.08 0.01 -0.00 -0.09 -0.01 0.05 0.08 27 1 0.22 -0.09 0.11 -0.03 0.07 -0.00 -0.00 0.04 0.08 28 1 0.07 -0.02 -0.17 -0.10 0.09 -0.28 -0.04 -0.01 0.06 13 14 15 A A A Frequencies -- 406.1151 448.6387 460.6771 Red. masses -- 3.2966 4.1709 3.5549 Frc consts -- 0.3203 0.4946 0.4445 IR Inten -- 5.7138 3.1675 2.0963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.09 0.04 0.03 -0.02 -0.06 -0.01 -0.08 2 6 -0.02 0.02 -0.01 0.01 0.19 0.05 -0.01 -0.07 0.12 3 6 0.03 0.04 0.20 0.07 0.07 -0.07 -0.03 -0.07 -0.00 4 6 0.01 -0.08 -0.15 0.03 -0.13 0.12 0.00 0.10 0.09 5 6 0.03 -0.08 -0.19 0.08 -0.12 0.07 -0.03 0.07 -0.02 6 6 0.00 0.01 0.10 -0.07 -0.11 -0.13 0.02 -0.02 -0.21 7 6 -0.01 0.02 0.02 -0.06 0.18 0.09 0.03 -0.03 0.23 8 1 -0.01 0.03 0.05 -0.17 0.27 0.14 0.11 -0.04 0.36 9 1 -0.02 0.07 0.38 -0.27 -0.28 -0.32 0.11 -0.04 -0.50 10 8 0.04 0.04 0.05 0.09 0.04 0.02 -0.02 0.01 0.04 11 6 -0.00 0.03 0.01 -0.10 0.09 -0.02 0.07 -0.05 0.00 12 8 -0.02 -0.02 0.01 -0.15 -0.10 -0.01 0.07 0.05 -0.04 13 1 -0.01 0.07 -0.02 -0.16 0.19 -0.03 0.09 -0.07 -0.00 14 1 -0.02 0.01 0.00 -0.10 0.11 -0.02 0.07 -0.08 0.01 15 1 0.09 0.16 0.53 0.26 0.12 -0.31 -0.15 -0.19 -0.22 16 8 0.04 -0.04 -0.06 0.04 -0.02 0.00 0.03 -0.02 -0.08 17 6 0.04 0.01 0.05 0.05 -0.02 0.03 0.02 0.01 0.04 18 6 -0.10 0.06 0.04 0.01 0.01 0.01 -0.10 0.05 0.04 19 7 -0.12 0.01 -0.05 -0.03 -0.07 -0.03 -0.09 0.06 -0.08 20 6 0.08 -0.05 -0.01 0.01 -0.04 -0.08 0.05 -0.04 -0.02 21 1 0.16 0.04 0.20 0.02 0.01 -0.06 0.11 0.02 0.15 22 1 0.19 -0.18 -0.14 0.03 0.01 -0.06 0.13 -0.18 -0.14 23 1 0.16 -0.11 -0.04 0.02 -0.06 -0.16 0.11 -0.07 0.02 24 1 -0.09 0.14 0.10 0.06 0.07 0.04 -0.16 0.07 0.11 25 1 -0.16 0.12 0.05 -0.07 0.07 0.01 -0.08 0.04 0.09 26 1 0.06 0.00 0.08 0.05 -0.02 0.06 0.04 0.01 0.06 27 1 0.09 0.01 0.11 0.06 -0.03 0.04 0.08 0.02 0.10 28 1 -0.02 -0.01 -0.12 0.16 -0.00 0.01 -0.13 -0.01 -0.15 16 17 18 A A A Frequencies -- 571.8588 600.8410 638.5858 Red. masses -- 6.1075 4.2664 7.0004 Frc consts -- 1.1768 0.9075 1.6819 IR Inten -- 12.7883 5.2821 9.2236 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 -0.04 -0.02 -0.10 -0.00 0.21 0.16 -0.03 2 6 0.19 0.06 -0.05 -0.04 -0.03 -0.12 0.22 -0.04 -0.07 3 6 -0.03 0.16 -0.03 0.01 0.00 0.04 0.25 -0.04 0.00 4 6 -0.09 0.01 0.02 0.03 0.01 0.08 0.16 0.08 0.02 5 6 -0.05 -0.01 -0.01 0.01 -0.03 -0.05 -0.14 -0.10 -0.00 6 6 0.29 -0.09 -0.00 -0.08 0.00 -0.05 -0.11 -0.23 0.06 7 6 0.32 0.07 -0.00 -0.08 0.04 0.08 -0.11 -0.24 0.08 8 1 0.26 0.11 0.02 -0.08 0.10 0.27 -0.31 -0.08 0.17 9 1 0.41 -0.03 -0.04 -0.14 -0.02 0.01 -0.01 -0.16 0.11 10 8 -0.15 -0.09 0.02 0.04 0.03 0.02 -0.18 0.09 -0.00 11 6 -0.14 -0.13 0.07 0.03 0.03 -0.02 -0.04 0.10 -0.03 12 8 -0.12 -0.08 0.01 0.01 0.00 -0.03 0.04 0.19 -0.07 13 1 -0.16 -0.14 0.10 0.02 0.04 -0.02 0.03 -0.03 0.00 14 1 -0.12 -0.12 0.08 0.03 0.02 -0.02 -0.02 0.06 -0.02 15 1 -0.05 0.15 -0.03 0.04 0.03 0.09 0.17 -0.08 0.06 16 8 -0.02 -0.01 -0.07 0.09 -0.05 -0.14 -0.04 -0.01 0.07 17 6 -0.05 0.01 -0.05 0.04 -0.10 -0.15 -0.03 -0.00 -0.02 18 6 -0.11 0.03 -0.02 -0.05 -0.04 -0.10 -0.07 0.02 -0.02 19 7 -0.08 0.02 0.05 -0.02 0.02 0.17 -0.07 -0.04 0.01 20 6 -0.01 0.06 0.09 -0.02 0.17 0.27 -0.01 -0.01 -0.02 21 1 0.02 0.09 0.17 -0.04 0.13 0.22 0.01 0.03 0.02 22 1 0.03 0.01 0.05 -0.05 0.18 0.29 0.04 0.02 -0.03 23 1 0.03 0.03 0.08 -0.04 0.18 0.28 0.00 -0.04 -0.10 24 1 0.00 0.09 -0.04 0.16 0.05 -0.15 0.07 0.13 0.00 25 1 -0.19 0.09 -0.10 -0.14 -0.01 -0.29 -0.21 0.11 -0.11 26 1 -0.02 -0.00 -0.10 0.10 -0.13 -0.29 -0.01 -0.02 -0.09 27 1 0.01 0.05 0.01 0.13 0.02 -0.05 -0.03 0.07 -0.00 28 1 0.25 -0.02 -0.04 0.01 -0.12 -0.02 0.38 0.11 0.02 19 20 21 A A A Frequencies -- 648.5950 692.9869 732.8890 Red. masses -- 3.9636 3.6355 7.9909 Frc consts -- 0.9824 1.0286 2.5288 IR Inten -- 2.7332 1.6583 4.1715 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.00 0.11 0.10 -0.05 -0.03 0.03 2 6 0.04 0.09 0.34 -0.03 -0.02 -0.00 -0.02 0.02 -0.01 3 6 0.02 -0.01 -0.05 -0.03 -0.03 0.01 -0.18 0.17 -0.04 4 6 0.00 -0.05 -0.22 -0.02 -0.00 0.01 -0.12 -0.04 0.06 5 6 -0.01 0.03 0.14 0.02 0.03 -0.00 -0.11 -0.07 0.02 6 6 -0.02 -0.01 0.06 0.02 0.05 -0.02 0.07 -0.24 0.07 7 6 -0.03 -0.04 -0.07 0.02 0.01 -0.00 0.02 -0.03 0.00 8 1 -0.08 -0.19 -0.65 0.08 -0.01 0.06 -0.12 0.05 -0.03 9 1 -0.04 -0.09 -0.25 0.04 0.07 0.00 0.02 -0.28 0.06 10 8 -0.02 -0.01 -0.04 0.03 -0.03 0.00 -0.13 0.35 -0.07 11 6 -0.01 0.04 -0.01 -0.00 -0.03 0.01 0.21 0.09 -0.10 12 8 0.03 0.03 0.05 -0.02 -0.02 0.01 0.24 -0.28 0.07 13 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.18 0.09 -0.01 14 1 -0.01 0.03 -0.01 -0.02 -0.02 0.01 0.41 0.21 -0.08 15 1 -0.00 -0.07 -0.24 -0.03 -0.02 0.04 -0.24 0.12 -0.09 16 8 0.05 -0.04 -0.11 0.12 0.02 0.25 0.02 0.02 0.04 17 6 0.05 -0.06 -0.05 0.09 -0.15 -0.08 0.01 -0.02 -0.01 18 6 -0.08 0.00 -0.02 -0.11 -0.06 -0.14 -0.01 -0.01 -0.02 19 7 -0.05 0.02 0.02 -0.08 0.08 -0.08 -0.00 0.03 -0.02 20 6 -0.01 0.05 0.06 -0.02 -0.02 -0.06 -0.00 -0.01 -0.02 21 1 0.01 0.06 0.10 -0.01 -0.03 -0.02 -0.00 -0.02 -0.01 22 1 0.01 0.00 0.03 -0.01 -0.08 -0.11 -0.01 -0.04 -0.03 23 1 0.01 0.03 0.06 -0.02 -0.00 -0.01 0.00 0.00 0.02 24 1 0.01 0.11 0.03 0.02 0.29 0.11 -0.03 0.02 0.02 25 1 -0.15 0.04 -0.12 -0.25 0.01 -0.48 0.00 -0.02 -0.05 26 1 0.10 -0.08 -0.13 0.20 -0.21 -0.45 0.02 -0.02 -0.06 27 1 0.14 0.03 0.06 0.10 0.20 -0.02 0.01 0.03 -0.00 28 1 0.06 -0.05 -0.09 -0.08 0.15 0.07 -0.12 -0.00 0.02 22 23 24 A A A Frequencies -- 748.6464 807.2596 820.5232 Red. masses -- 3.7266 6.4053 1.4707 Frc consts -- 1.2306 2.4593 0.5834 IR Inten -- 0.4414 23.9774 46.6484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.21 -0.15 0.09 0.02 0.01 0.03 2 6 -0.01 -0.05 -0.18 -0.09 0.04 0.01 0.01 0.02 0.06 3 6 0.00 0.02 0.07 -0.08 0.15 -0.04 -0.01 0.01 0.00 4 6 -0.02 -0.07 -0.27 -0.00 0.06 -0.03 -0.01 -0.01 -0.02 5 6 0.01 0.08 0.29 0.03 -0.16 0.05 0.00 0.03 0.09 6 6 -0.00 -0.04 -0.10 0.11 -0.34 0.07 -0.01 -0.02 -0.12 7 6 0.01 0.03 0.13 0.06 0.05 -0.03 -0.01 -0.03 -0.09 8 1 0.00 0.06 0.21 -0.10 0.17 0.04 0.02 0.17 0.62 9 1 -0.02 -0.14 -0.47 -0.08 -0.41 0.23 0.04 0.21 0.70 10 8 -0.01 -0.02 -0.04 0.06 -0.12 0.03 0.00 -0.01 -0.02 11 6 -0.01 0.03 -0.01 0.00 0.05 -0.00 -0.00 0.01 -0.01 12 8 0.02 -0.00 0.04 0.03 0.33 -0.09 0.01 -0.01 0.01 13 1 -0.01 0.02 -0.00 0.11 -0.08 -0.03 -0.01 0.02 -0.00 14 1 0.01 0.01 -0.00 -0.06 -0.08 0.01 0.01 0.01 -0.01 15 1 0.03 0.18 0.65 -0.03 0.20 -0.02 -0.02 -0.01 -0.02 16 8 -0.01 0.00 0.03 0.05 0.02 0.02 -0.01 -0.01 -0.04 17 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 18 6 0.02 -0.00 -0.01 -0.00 -0.00 -0.03 -0.02 0.01 0.01 19 7 0.00 -0.01 0.00 0.02 0.07 -0.03 0.01 0.01 -0.01 20 6 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 -0.00 -0.01 21 1 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 -0.01 -0.01 22 1 -0.00 0.01 0.01 -0.03 -0.08 -0.05 -0.00 -0.01 -0.01 23 1 -0.00 -0.00 -0.00 0.00 0.02 0.07 0.00 -0.00 -0.00 24 1 0.01 -0.03 -0.03 -0.12 -0.03 0.02 -0.00 0.04 0.04 25 1 0.03 -0.01 0.02 0.10 -0.08 -0.01 -0.03 0.01 -0.01 26 1 -0.03 0.02 0.03 0.05 -0.02 -0.01 0.02 -0.01 -0.02 27 1 -0.04 -0.01 -0.03 0.01 0.01 -0.00 0.03 0.02 0.04 28 1 -0.00 0.01 0.02 -0.40 -0.09 0.05 0.03 -0.01 -0.00 25 26 27 A A A Frequencies -- 835.3301 868.9999 889.4981 Red. masses -- 5.2567 1.7106 1.5634 Frc consts -- 2.1611 0.7611 0.7288 IR Inten -- 4.6550 9.5298 23.9630 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.10 -0.07 0.00 -0.05 0.02 0.00 0.02 0.04 2 6 0.10 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.02 0.07 3 6 -0.26 0.16 -0.02 0.01 -0.01 -0.04 -0.01 -0.04 -0.17 4 6 -0.14 0.10 -0.03 0.01 0.00 0.02 0.00 0.02 0.07 5 6 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 6 6 -0.05 -0.06 0.03 -0.01 0.01 0.02 0.00 0.01 0.02 7 6 -0.09 -0.17 0.06 -0.00 0.02 -0.00 -0.01 -0.02 -0.02 8 1 -0.22 -0.12 -0.03 -0.00 0.01 -0.02 -0.01 0.01 0.06 9 1 0.01 -0.06 -0.06 -0.03 -0.04 -0.13 0.01 -0.01 -0.07 10 8 0.30 -0.09 0.02 -0.01 0.01 0.00 0.01 0.01 -0.00 11 6 0.10 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.00 12 8 -0.06 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 13 1 0.01 0.20 -0.09 -0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 -0.02 0.06 -0.04 0.00 -0.00 0.00 0.01 0.01 -0.00 15 1 -0.63 -0.04 0.00 0.04 0.07 0.23 0.06 0.26 0.90 16 8 -0.04 -0.01 -0.01 -0.05 0.03 -0.08 0.00 -0.02 -0.02 17 6 -0.03 0.01 0.00 -0.05 -0.03 0.07 0.03 -0.01 -0.02 18 6 -0.02 0.00 0.03 -0.06 -0.02 0.10 0.00 0.01 -0.02 19 7 -0.00 -0.03 0.02 0.12 0.03 0.01 -0.03 0.01 -0.01 20 6 -0.00 -0.00 0.00 0.03 -0.04 -0.05 -0.01 0.01 0.00 21 1 -0.00 0.00 -0.00 -0.03 -0.15 -0.17 0.01 0.03 0.04 22 1 0.02 0.03 0.01 -0.04 -0.00 0.01 0.01 -0.02 -0.02 23 1 -0.00 -0.01 -0.04 -0.04 0.03 0.03 0.01 -0.01 -0.01 24 1 0.10 0.07 0.02 0.20 0.31 0.26 -0.09 -0.06 -0.03 25 1 -0.10 0.07 -0.04 -0.18 0.03 -0.34 0.04 -0.00 0.11 26 1 -0.03 0.01 -0.05 0.09 -0.09 -0.40 0.00 0.01 0.12 27 1 -0.01 0.06 0.04 0.11 0.40 0.32 0.01 -0.12 -0.06 28 1 0.30 0.07 -0.04 0.00 -0.04 0.05 0.02 0.00 0.02 28 29 30 A A A Frequencies -- 923.1060 929.0593 949.6138 Red. masses -- 3.8330 1.5003 4.8444 Frc consts -- 1.9244 0.7630 2.5738 IR Inten -- 30.9155 4.2520 20.3348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.20 -0.15 -0.00 0.05 0.03 -0.06 -0.01 0.07 2 6 -0.09 0.01 0.01 -0.01 0.01 0.01 0.01 -0.03 -0.02 3 6 -0.06 -0.11 0.01 -0.01 -0.01 0.04 0.02 0.13 -0.04 4 6 -0.03 -0.03 0.02 -0.00 -0.01 -0.02 0.01 0.02 0.03 5 6 0.02 -0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 6 6 0.05 -0.07 -0.04 0.01 0.02 0.11 0.01 0.05 -0.01 7 6 0.04 0.08 0.02 0.00 -0.02 -0.12 -0.01 -0.11 0.05 8 1 0.05 -0.02 -0.29 0.04 0.20 0.68 0.05 -0.18 -0.05 9 1 -0.04 -0.03 0.34 -0.04 -0.19 -0.60 0.24 0.17 -0.08 10 8 -0.03 0.02 -0.01 0.00 0.01 -0.00 -0.02 -0.18 0.08 11 6 0.06 -0.04 0.00 0.01 -0.02 0.01 -0.19 0.29 -0.06 12 8 -0.00 0.07 -0.01 -0.01 0.02 0.00 0.17 -0.11 -0.01 13 1 0.10 -0.11 0.02 0.02 -0.03 0.00 -0.20 0.31 -0.07 14 1 0.06 -0.05 0.00 -0.00 -0.01 0.00 -0.07 0.07 -0.01 15 1 -0.08 -0.08 0.15 -0.02 -0.06 -0.14 0.07 0.16 -0.03 16 8 -0.13 0.05 -0.03 -0.04 -0.00 -0.04 -0.09 0.05 -0.04 17 6 0.12 -0.12 0.00 0.05 -0.04 -0.02 0.09 -0.11 -0.07 18 6 0.20 -0.07 0.09 0.03 0.00 0.02 0.10 0.02 0.09 19 7 -0.07 -0.09 0.00 -0.02 -0.00 -0.01 -0.05 0.02 -0.03 20 6 -0.02 0.03 0.07 -0.01 0.00 0.00 -0.02 0.01 -0.00 21 1 0.03 0.14 0.13 0.01 0.03 0.02 0.04 0.09 0.13 22 1 0.04 0.11 0.08 0.01 0.00 -0.01 0.04 -0.08 -0.09 23 1 0.02 -0.02 -0.06 0.01 -0.01 -0.02 0.06 -0.03 0.00 24 1 0.36 0.25 0.31 -0.01 0.05 0.10 -0.03 0.21 0.38 25 1 -0.01 0.06 -0.13 0.02 0.01 0.04 0.08 0.04 0.09 26 1 0.02 -0.11 -0.21 0.02 -0.03 0.01 0.00 -0.09 -0.09 27 1 -0.02 0.02 -0.11 0.02 -0.06 -0.05 -0.06 -0.11 -0.23 28 1 -0.03 0.21 -0.07 0.01 0.04 0.04 -0.14 0.03 0.13 31 32 33 A A A Frequencies -- 957.3016 966.9452 982.7923 Red. masses -- 3.8594 2.9658 2.6721 Frc consts -- 2.0839 1.6338 1.5207 IR Inten -- 25.0411 8.5177 11.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.17 0.13 0.06 0.20 -0.09 0.18 0.07 2 6 -0.03 0.00 0.07 0.00 -0.02 -0.07 -0.03 -0.00 -0.04 3 6 -0.10 -0.12 -0.00 -0.08 -0.12 0.06 0.01 0.04 0.00 4 6 -0.05 -0.05 0.04 -0.04 -0.04 0.02 0.00 0.01 -0.00 5 6 0.04 -0.03 -0.02 0.02 -0.02 0.00 -0.00 0.01 -0.00 6 6 -0.01 0.01 0.03 -0.04 -0.01 -0.01 0.04 -0.01 -0.00 7 6 0.06 0.09 -0.09 0.05 0.14 0.01 -0.01 -0.05 0.03 8 1 0.11 0.17 0.26 0.03 0.07 -0.29 -0.01 -0.09 -0.07 9 1 -0.21 -0.14 -0.13 -0.29 -0.11 0.14 0.20 0.07 -0.00 10 8 -0.07 -0.12 0.06 -0.03 -0.03 0.02 0.01 -0.01 0.00 11 6 -0.06 0.20 -0.07 0.03 0.05 -0.03 -0.03 0.01 0.00 12 8 0.14 0.01 -0.03 0.04 0.04 -0.01 0.01 -0.01 -0.00 13 1 -0.00 0.10 -0.03 0.06 -0.02 -0.00 -0.03 0.03 -0.01 14 1 0.06 -0.01 -0.01 0.07 -0.02 -0.01 -0.02 0.00 0.00 15 1 -0.27 -0.16 0.25 -0.30 -0.27 -0.00 0.08 0.06 -0.07 16 8 0.07 -0.02 0.07 -0.03 -0.05 -0.08 -0.07 -0.04 -0.09 17 6 -0.08 0.11 0.09 0.04 -0.04 -0.09 0.14 0.01 0.15 18 6 -0.04 -0.05 -0.08 -0.09 0.08 0.04 -0.08 -0.05 -0.14 19 7 0.01 -0.05 0.02 0.04 0.05 0.01 0.04 -0.03 0.02 20 6 0.01 0.01 0.03 0.01 -0.04 -0.05 0.04 -0.02 0.01 21 1 -0.02 -0.02 -0.04 -0.02 -0.07 -0.12 -0.06 -0.13 -0.26 22 1 -0.01 0.10 0.09 -0.01 -0.03 -0.04 -0.08 0.22 0.21 23 1 -0.04 0.02 -0.00 -0.01 -0.01 -0.04 -0.12 0.06 -0.06 24 1 0.20 -0.17 -0.35 -0.31 0.03 0.13 -0.06 -0.21 -0.32 25 1 -0.09 -0.02 -0.16 -0.00 0.05 0.26 0.01 -0.11 -0.09 26 1 -0.02 0.08 0.01 0.00 -0.01 0.16 0.18 0.02 0.26 27 1 0.01 0.17 0.20 0.08 -0.24 -0.10 0.34 -0.03 0.36 28 1 0.12 0.01 -0.24 0.28 0.01 0.25 -0.10 0.19 0.13 34 35 36 A A A Frequencies -- 1049.4770 1059.3466 1068.2037 Red. masses -- 2.0773 4.6456 4.8733 Frc consts -- 1.3480 3.0716 3.2763 IR Inten -- 38.0855 136.0608 133.7678 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.13 0.00 -0.03 -0.02 0.08 -0.25 -0.13 2 6 0.04 -0.01 -0.02 -0.00 0.03 -0.01 0.09 -0.02 0.02 3 6 0.00 -0.02 0.01 0.03 0.01 0.00 0.01 -0.01 -0.00 4 6 0.00 0.00 -0.00 -0.03 -0.10 0.03 0.02 0.03 -0.01 5 6 -0.01 0.00 -0.00 -0.10 0.03 -0.00 -0.00 -0.01 0.00 6 6 -0.03 0.00 -0.00 0.00 0.03 -0.01 -0.08 0.01 -0.00 7 6 0.02 0.02 0.00 0.03 -0.03 0.00 0.04 0.04 -0.02 8 1 0.00 0.02 -0.06 0.05 -0.03 0.02 0.05 0.05 0.03 9 1 -0.09 -0.03 0.02 0.30 0.19 -0.08 -0.34 -0.12 0.05 10 8 -0.00 -0.01 0.01 -0.09 -0.14 0.10 0.01 0.02 -0.01 11 6 0.02 0.01 -0.01 0.35 0.13 -0.21 -0.01 -0.01 0.01 12 8 -0.02 -0.00 0.01 -0.20 0.03 0.06 -0.01 -0.02 0.00 13 1 0.01 0.02 -0.00 0.21 0.10 0.01 -0.03 0.02 0.00 14 1 0.03 0.02 -0.01 0.45 0.21 -0.17 -0.03 0.01 0.00 15 1 -0.08 -0.07 -0.01 0.41 0.20 -0.10 -0.22 -0.13 0.07 16 8 -0.02 -0.02 -0.06 -0.01 0.02 0.01 -0.21 0.20 0.08 17 6 -0.03 0.04 0.11 0.03 -0.01 0.00 0.28 -0.05 0.10 18 6 0.12 -0.07 -0.07 -0.02 0.01 -0.00 -0.11 -0.03 -0.09 19 7 -0.09 0.04 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.05 20 6 -0.09 0.05 -0.03 0.01 0.00 0.00 0.02 0.08 0.02 21 1 0.08 0.23 0.43 -0.01 -0.04 -0.04 -0.03 -0.14 0.03 22 1 0.10 -0.35 -0.36 -0.02 0.01 0.02 -0.08 -0.19 -0.07 23 1 0.18 -0.08 0.09 -0.02 0.02 0.03 -0.02 0.18 0.34 24 1 0.19 -0.09 -0.14 -0.04 0.00 0.00 -0.14 -0.04 -0.08 25 1 0.13 -0.11 -0.25 -0.02 0.00 0.02 -0.08 -0.05 -0.06 26 1 0.14 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.07 0.18 27 1 0.07 0.22 0.26 0.00 -0.03 -0.02 0.18 -0.24 -0.01 28 1 0.09 -0.04 0.16 0.01 -0.03 0.01 0.08 -0.15 0.19 37 38 39 A A A Frequencies -- 1113.4204 1122.9631 1140.8681 Red. masses -- 2.2584 1.6499 1.5109 Frc consts -- 1.6496 1.2259 1.1587 IR Inten -- 29.1296 21.9454 8.1625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.04 0.02 0.01 -0.02 0.02 0.01 2 6 0.08 0.01 -0.00 -0.01 0.02 -0.00 0.02 -0.02 0.00 3 6 0.07 -0.09 0.02 0.03 -0.06 0.01 0.01 0.03 -0.01 4 6 0.06 0.14 -0.04 0.02 0.06 -0.02 0.01 0.03 -0.01 5 6 -0.13 0.03 -0.00 -0.06 0.02 -0.00 0.02 -0.02 0.00 6 6 -0.00 -0.07 0.02 0.04 -0.05 0.01 -0.02 0.01 -0.00 7 6 0.03 0.09 -0.03 -0.02 0.04 -0.01 0.02 -0.01 0.00 8 1 -0.23 0.26 -0.05 -0.24 0.18 -0.04 0.17 -0.09 0.02 9 1 0.04 -0.04 0.01 0.25 0.06 -0.03 -0.25 -0.10 0.04 10 8 0.05 -0.03 0.01 0.03 -0.02 0.00 0.02 0.02 0.04 11 6 0.01 0.01 -0.03 -0.00 0.01 -0.00 -0.07 -0.08 -0.15 12 8 -0.03 -0.07 0.03 -0.00 -0.03 0.01 0.01 0.02 0.04 13 1 -0.19 0.28 -0.03 -0.09 0.14 -0.03 -0.47 -0.17 0.46 14 1 0.01 0.14 -0.04 -0.01 0.05 -0.01 0.51 0.31 -0.03 15 1 -0.33 -0.30 0.11 -0.08 -0.12 0.03 -0.06 -0.00 -0.00 16 8 0.01 0.01 0.00 0.01 -0.03 -0.00 0.01 -0.01 -0.00 17 6 -0.03 -0.05 0.03 0.03 0.07 -0.05 0.00 0.01 -0.01 18 6 0.02 0.06 -0.03 -0.00 -0.10 0.05 0.00 -0.02 0.01 19 7 0.00 -0.02 -0.02 -0.01 0.03 0.04 -0.00 0.01 0.00 20 6 -0.00 -0.03 0.05 0.03 0.03 -0.08 0.01 -0.01 -0.00 21 1 0.01 0.12 -0.05 -0.04 -0.25 -0.05 -0.00 -0.02 -0.03 22 1 0.04 0.22 0.17 -0.11 -0.24 -0.15 -0.01 0.02 0.02 23 1 -0.02 -0.09 -0.23 -0.03 0.18 0.34 -0.01 0.01 -0.01 24 1 -0.27 -0.01 0.09 0.38 0.05 -0.04 0.07 0.02 0.01 25 1 0.24 -0.10 0.01 -0.32 0.14 -0.02 -0.05 0.02 -0.01 26 1 0.16 -0.10 -0.11 -0.19 0.13 0.14 -0.03 0.02 0.02 27 1 -0.08 0.19 0.01 0.05 -0.26 -0.09 0.01 -0.04 -0.02 28 1 -0.15 0.01 -0.03 -0.05 0.01 -0.02 -0.08 0.03 -0.03 40 41 42 A A A Frequencies -- 1146.9964 1163.4084 1183.5414 Red. masses -- 1.6239 1.5065 2.3397 Frc consts -- 1.2587 1.2014 1.9310 IR Inten -- 3.8862 8.8618 51.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.02 0.03 -0.00 -0.02 0.02 -0.07 2 6 -0.06 0.02 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 3 6 -0.02 -0.05 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.03 -0.03 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 5 6 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 6 6 0.09 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 7 6 -0.11 0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 8 1 -0.48 0.23 -0.04 0.09 -0.06 0.01 0.09 -0.05 0.02 9 1 0.57 0.23 -0.10 -0.08 -0.03 0.01 -0.06 -0.03 0.01 10 8 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.05 -0.03 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 0.04 0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.16 -0.15 0.20 0.01 -0.01 0.00 -0.02 0.04 -0.01 14 1 0.21 0.06 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.03 -0.02 0.01 -0.03 -0.01 0.01 0.01 0.01 0.00 16 8 -0.01 0.03 0.01 0.03 -0.00 -0.01 -0.02 0.04 -0.00 17 6 -0.00 -0.03 0.02 -0.06 -0.05 0.03 0.02 -0.14 -0.01 18 6 -0.01 0.05 -0.02 0.03 0.05 -0.02 0.00 0.09 0.02 19 7 0.01 -0.02 -0.01 -0.05 -0.09 -0.01 0.01 0.09 0.21 20 6 -0.02 0.02 0.00 0.09 0.09 -0.03 -0.04 -0.07 -0.13 21 1 0.01 0.04 0.08 -0.07 -0.38 -0.14 0.03 -0.01 0.10 22 1 0.02 -0.06 -0.06 -0.21 -0.23 -0.05 0.04 -0.20 -0.24 23 1 0.04 -0.01 0.03 -0.10 0.32 0.50 0.10 -0.10 -0.02 24 1 -0.16 -0.05 -0.03 -0.21 -0.02 0.06 0.22 -0.38 -0.58 25 1 0.12 -0.05 0.03 0.10 0.01 0.16 0.06 0.07 0.27 26 1 0.06 -0.05 -0.06 0.27 -0.13 -0.04 0.21 -0.19 -0.17 27 1 -0.00 0.09 0.04 -0.21 0.25 -0.07 0.01 0.11 0.02 28 1 0.20 -0.06 0.09 0.06 0.02 0.11 -0.04 0.03 -0.05 43 44 45 A A A Frequencies -- 1202.1415 1217.3558 1224.6400 Red. masses -- 1.4489 1.3791 1.2969 Frc consts -- 1.2337 1.2041 1.1460 IR Inten -- 6.4747 17.7204 16.6836 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.02 0.01 -0.01 0.04 -0.02 0.03 2 6 -0.11 -0.00 0.00 -0.08 0.01 0.00 -0.04 -0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 -0.03 0.01 -0.01 -0.02 0.01 4 6 -0.01 0.04 -0.01 0.01 0.04 -0.02 -0.01 0.01 -0.00 5 6 -0.08 0.03 -0.01 -0.08 0.01 0.00 -0.04 0.01 -0.00 6 6 0.00 -0.05 0.01 -0.00 -0.03 0.01 -0.00 -0.02 0.01 7 6 0.02 0.00 -0.00 0.03 0.01 -0.01 0.01 0.01 -0.00 8 1 0.23 -0.12 0.02 0.19 -0.09 0.01 0.05 -0.02 -0.01 9 1 -0.05 -0.08 0.03 0.02 -0.02 0.01 0.04 0.00 -0.00 10 8 0.04 -0.00 -0.02 0.05 -0.00 0.03 0.03 0.00 0.01 11 6 -0.01 -0.03 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.00 12 8 0.02 0.01 0.02 0.02 -0.03 -0.02 0.01 -0.00 -0.01 13 1 -0.35 0.53 -0.11 0.21 -0.40 0.10 0.03 -0.09 0.03 14 1 0.23 -0.36 0.10 -0.33 0.60 -0.14 -0.09 0.17 -0.04 15 1 0.41 0.18 -0.08 0.20 0.08 -0.04 0.16 0.07 -0.04 16 8 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.04 -0.02 17 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.00 -0.02 0.04 18 6 -0.02 0.02 0.01 -0.01 0.04 0.01 -0.03 -0.07 0.01 19 7 0.03 -0.03 -0.03 0.03 -0.04 -0.02 0.01 0.04 -0.05 20 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.00 -0.01 0.03 21 1 0.01 0.04 0.08 0.01 0.03 0.10 -0.00 0.05 -0.05 22 1 0.03 -0.05 -0.05 0.03 -0.07 -0.08 0.03 0.10 0.08 23 1 0.05 -0.01 0.04 0.06 -0.01 0.06 -0.03 -0.02 -0.10 24 1 -0.04 -0.02 -0.02 -0.06 -0.02 -0.02 0.20 -0.04 -0.11 25 1 0.02 0.00 0.02 0.07 -0.02 0.01 -0.29 0.16 0.14 26 1 -0.06 0.01 -0.04 -0.17 0.03 -0.13 0.47 -0.10 0.33 27 1 0.08 -0.02 0.08 0.19 -0.07 0.16 -0.42 0.19 -0.34 28 1 0.18 -0.02 0.08 0.11 0.01 0.09 0.08 -0.05 -0.08 46 47 48 A A A Frequencies -- 1237.3524 1272.2176 1276.5202 Red. masses -- 2.1419 3.0469 1.9700 Frc consts -- 1.9321 2.9056 1.8913 IR Inten -- 16.6997 228.1521 151.6893 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.02 0.05 0.02 -0.04 -0.08 0.05 -0.06 2 6 -0.04 0.05 -0.00 -0.15 -0.06 0.03 0.05 0.06 -0.01 3 6 -0.02 -0.04 0.01 0.07 0.05 -0.02 -0.02 -0.01 0.00 4 6 -0.01 -0.02 0.01 0.04 0.18 -0.05 0.01 -0.08 0.02 5 6 -0.06 0.02 -0.00 0.14 -0.03 0.00 -0.05 -0.00 0.00 6 6 -0.02 -0.02 0.01 0.15 -0.02 -0.00 -0.07 0.00 0.00 7 6 0.03 -0.01 0.00 -0.13 0.01 0.00 0.05 -0.01 -0.00 8 1 0.15 -0.09 0.02 0.16 -0.18 0.05 0.09 -0.03 0.01 9 1 0.10 0.04 -0.02 -0.28 -0.25 0.08 0.19 0.14 -0.05 10 8 0.04 0.01 -0.00 -0.09 -0.03 0.02 0.03 0.01 -0.01 11 6 -0.02 -0.01 0.00 0.05 0.03 -0.01 -0.02 -0.01 0.00 12 8 0.03 0.01 -0.01 -0.07 -0.07 0.02 0.02 0.03 -0.01 13 1 -0.02 -0.02 0.02 0.05 0.04 -0.02 -0.03 0.01 0.00 14 1 -0.03 0.08 -0.01 -0.09 0.05 -0.04 0.05 -0.04 0.02 15 1 0.15 0.06 -0.02 -0.25 -0.11 0.05 -0.10 -0.05 0.03 16 8 -0.00 0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.02 -0.00 17 6 0.03 0.06 0.03 0.01 0.04 0.01 0.03 0.03 -0.01 18 6 0.07 -0.03 -0.07 -0.05 -0.02 -0.01 -0.09 -0.01 0.01 19 7 -0.13 0.10 0.14 0.05 -0.01 0.07 0.12 -0.06 0.06 20 6 0.06 -0.09 -0.05 -0.04 0.00 -0.03 -0.08 0.03 -0.03 21 1 -0.02 -0.14 -0.25 0.01 0.03 0.12 0.02 0.09 0.27 22 1 -0.10 0.08 0.12 0.04 -0.08 -0.11 0.10 -0.15 -0.22 23 1 -0.14 0.03 -0.09 0.10 -0.07 0.01 0.21 -0.11 0.07 24 1 -0.23 0.18 0.33 -0.16 0.12 0.19 -0.14 0.12 0.18 25 1 0.28 -0.25 -0.37 0.11 -0.18 -0.29 0.11 -0.21 -0.33 26 1 -0.05 0.08 0.04 0.15 0.03 0.23 0.19 0.02 0.29 27 1 -0.12 -0.02 -0.14 -0.23 0.03 -0.24 -0.26 -0.00 -0.31 28 1 0.36 -0.18 -0.09 0.24 0.00 0.17 -0.10 0.12 0.26 49 50 51 A A A Frequencies -- 1282.5774 1323.4395 1363.1758 Red. masses -- 1.3939 1.2171 2.7937 Frc consts -- 1.3510 1.2560 3.0587 IR Inten -- 4.7399 5.1351 10.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.02 -0.06 -0.14 -0.00 0.01 2 6 0.06 -0.11 0.03 0.00 0.00 0.02 0.01 0.19 -0.05 3 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.06 -0.08 0.02 4 6 -0.08 0.03 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 5 6 0.01 0.05 -0.02 -0.00 -0.00 0.00 0.09 0.20 -0.06 6 6 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.05 0.01 7 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.04 -0.15 0.04 8 1 -0.47 0.31 -0.06 -0.00 0.01 0.01 -0.31 0.04 0.00 9 1 -0.35 -0.18 0.07 0.01 0.01 -0.00 -0.40 -0.29 0.10 10 8 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.02 0.01 11 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 8 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 13 1 0.04 -0.06 0.01 -0.00 0.00 -0.00 0.02 -0.12 0.07 14 1 -0.03 0.04 -0.01 0.00 -0.00 0.00 0.01 -0.08 0.01 15 1 0.51 0.25 -0.10 -0.01 -0.00 0.00 0.07 -0.01 0.00 16 8 -0.00 -0.01 -0.01 0.02 -0.05 -0.01 0.02 0.01 0.01 17 6 0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.00 0.01 18 6 -0.01 -0.00 -0.01 0.00 0.01 0.04 -0.01 0.01 0.03 19 7 -0.00 -0.01 0.04 -0.04 0.06 -0.04 0.04 0.00 -0.04 20 6 -0.01 -0.00 -0.02 0.03 -0.02 0.02 -0.01 0.00 0.01 21 1 -0.00 -0.02 0.02 0.01 0.03 -0.10 0.01 0.05 0.03 22 1 -0.00 -0.05 -0.04 -0.03 0.09 0.11 0.02 0.03 0.01 23 1 0.02 -0.01 0.01 -0.09 0.04 -0.04 0.01 0.00 0.03 24 1 -0.08 0.05 0.08 0.16 -0.11 -0.18 0.10 -0.06 -0.10 25 1 0.07 -0.08 -0.12 0.04 -0.03 -0.08 0.00 -0.00 -0.00 26 1 0.04 0.01 0.06 -0.13 0.02 -0.14 -0.09 0.01 -0.10 27 1 -0.07 0.01 -0.07 -0.14 0.02 -0.13 -0.04 -0.03 -0.07 28 1 -0.26 0.13 0.04 -0.00 0.20 0.86 0.57 -0.27 0.00 52 53 54 A A A Frequencies -- 1372.9845 1386.1960 1426.2330 Red. masses -- 1.4667 1.3601 1.4258 Frc consts -- 1.6290 1.5398 1.7088 IR Inten -- 10.2051 2.6505 21.8284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 -0.00 -0.02 -0.04 0.04 -0.01 0.00 2 6 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.02 0.03 -0.01 3 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.06 0.00 0.00 4 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.06 -0.04 0.01 5 6 0.01 0.02 -0.00 0.01 0.02 -0.00 0.06 0.01 -0.00 6 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 7 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.04 0.01 8 1 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.12 0.05 -0.01 9 1 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.01 0.01 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.09 0.02 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.01 13 1 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.34 0.55 -0.11 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.35 0.56 -0.15 15 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.03 -0.01 16 8 0.00 -0.01 0.00 -0.02 0.03 0.03 -0.00 -0.00 -0.00 17 6 -0.04 0.00 0.01 -0.07 -0.01 -0.13 -0.00 0.00 0.00 18 6 0.05 -0.08 -0.13 0.02 -0.00 0.05 0.00 0.00 -0.00 19 7 0.04 0.04 0.05 -0.03 0.01 -0.01 -0.00 -0.00 0.01 20 6 -0.03 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 21 1 0.04 0.10 0.13 0.01 0.00 -0.03 -0.01 -0.03 -0.03 22 1 0.04 0.10 0.01 -0.04 0.03 0.06 -0.00 -0.04 -0.02 23 1 0.04 -0.01 0.09 -0.06 0.04 -0.01 0.00 -0.01 -0.04 24 1 -0.19 0.26 0.36 0.09 0.01 0.02 -0.02 -0.00 0.01 25 1 -0.30 0.31 0.57 0.11 -0.10 -0.17 -0.00 0.00 -0.01 26 1 0.02 -0.00 0.02 0.50 -0.08 0.54 -0.01 0.00 0.00 27 1 0.11 0.05 0.18 0.42 -0.05 0.37 -0.01 0.01 -0.00 28 1 0.01 0.08 0.33 0.01 0.02 0.18 -0.18 0.07 -0.01 55 56 57 A A A Frequencies -- 1432.5357 1457.4772 1475.0863 Red. masses -- 1.9099 1.2736 2.8068 Frc consts -- 2.3093 1.5941 3.5983 IR Inten -- 111.5683 32.8349 65.6240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.01 0.04 -0.00 0.02 -0.04 0.05 -0.02 2 6 0.08 -0.09 0.02 -0.03 -0.01 0.00 -0.09 -0.15 0.05 3 6 0.04 0.02 -0.01 -0.02 0.01 -0.00 -0.09 0.07 -0.01 4 6 -0.11 -0.02 0.01 0.05 0.01 -0.01 0.18 0.07 -0.03 5 6 -0.03 -0.09 0.03 0.02 0.01 -0.00 0.05 -0.08 0.02 6 6 0.04 0.07 -0.02 -0.03 -0.01 0.00 -0.16 0.01 0.00 7 6 -0.04 0.04 -0.01 0.03 -0.01 0.00 0.18 -0.00 -0.01 8 1 0.01 0.01 -0.00 -0.06 0.05 -0.01 -0.38 0.34 -0.07 9 1 -0.08 0.01 0.00 0.05 0.04 -0.01 0.22 0.22 -0.07 10 8 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.01 11 6 0.02 -0.04 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 12 8 0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.03 0.01 13 1 -0.09 0.25 -0.12 -0.00 -0.03 0.03 -0.02 -0.07 0.10 14 1 -0.09 0.28 -0.05 -0.01 -0.05 0.00 -0.02 -0.16 0.01 15 1 0.04 0.01 -0.01 0.00 0.02 -0.01 0.03 0.16 -0.05 16 8 0.01 0.02 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 17 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 0.01 -0.00 0.02 0.02 -0.00 -0.01 -0.01 19 7 0.02 0.01 -0.02 -0.00 -0.01 -0.01 0.01 0.01 0.00 20 6 -0.01 -0.02 -0.03 0.01 -0.06 -0.10 -0.01 0.01 0.03 21 1 0.08 0.13 0.14 0.23 0.24 0.48 -0.07 -0.02 -0.20 22 1 -0.00 0.19 0.10 -0.20 0.43 0.31 0.14 -0.10 -0.12 23 1 -0.02 0.06 0.20 -0.11 0.16 0.44 0.04 -0.03 -0.06 24 1 0.08 -0.00 -0.04 -0.07 -0.09 -0.05 0.07 0.06 0.01 25 1 0.02 -0.01 0.03 -0.04 0.00 -0.13 0.05 -0.02 0.08 26 1 0.04 -0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 27 1 0.03 -0.04 0.01 -0.03 0.00 -0.03 0.01 -0.03 0.00 28 1 0.71 -0.28 0.04 -0.12 0.03 -0.08 0.51 -0.15 0.04 58 59 60 A A A Frequencies -- 1493.0046 1501.8382 1513.7540 Red. masses -- 1.0512 1.0526 1.0921 Frc consts -- 1.3806 1.3988 1.4745 IR Inten -- 10.3450 7.3651 6.4508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.00 0.01 2 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 6 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 9 1 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 10 8 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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 18 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.06 0.00 -0.03 19 7 -0.01 -0.01 0.01 -0.03 0.02 -0.01 -0.02 -0.01 -0.01 20 6 -0.03 -0.04 0.01 -0.03 0.03 -0.02 -0.01 -0.01 -0.01 21 1 -0.06 0.30 -0.46 -0.15 -0.55 0.04 -0.01 0.03 -0.07 22 1 0.58 0.16 -0.21 0.13 0.40 0.13 0.15 0.15 -0.00 23 1 0.00 0.09 0.45 0.59 -0.31 0.14 0.06 0.01 0.20 24 1 -0.14 -0.12 -0.01 -0.03 -0.06 -0.03 0.47 0.35 0.00 25 1 -0.11 0.07 -0.13 -0.03 0.03 -0.06 0.42 -0.30 0.34 26 1 0.03 -0.01 -0.02 0.03 -0.01 -0.02 -0.22 0.05 0.19 27 1 0.01 -0.04 -0.00 0.02 -0.03 0.01 -0.03 0.30 0.02 28 1 -0.06 0.01 -0.02 0.01 -0.00 0.04 -0.06 0.01 -0.04 61 62 63 A A A Frequencies -- 1522.7563 1529.0639 1541.4333 Red. masses -- 2.8595 1.1105 1.1654 Frc consts -- 3.9067 1.5298 1.6315 IR Inten -- 145.0361 0.8700 7.7287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 2 6 0.17 0.04 -0.02 0.01 -0.00 0.00 -0.01 -0.01 0.00 3 6 -0.11 -0.12 0.04 -0.01 -0.01 0.00 0.02 0.02 -0.01 4 6 -0.07 0.17 -0.04 -0.00 0.01 -0.00 -0.01 -0.04 0.01 5 6 0.18 -0.05 0.01 0.01 -0.01 0.00 -0.05 0.01 -0.00 6 6 -0.11 -0.09 0.03 -0.01 -0.00 0.00 0.03 0.01 -0.00 7 6 -0.07 0.07 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 8 1 0.42 -0.21 0.04 0.01 -0.00 -0.00 -0.03 0.01 -0.00 9 1 0.41 0.17 -0.07 0.02 0.01 -0.00 -0.07 -0.03 0.01 10 8 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 11 6 0.05 0.01 -0.01 0.00 0.00 -0.00 0.07 0.03 -0.03 12 8 -0.00 -0.04 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 13 1 -0.15 0.01 0.22 -0.01 0.00 0.01 -0.36 -0.06 0.59 14 1 -0.26 -0.10 -0.07 -0.01 -0.01 -0.00 -0.58 -0.37 -0.14 15 1 0.45 0.17 -0.07 0.03 0.01 -0.01 -0.07 -0.03 0.01 16 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.01 0.00 0.03 -0.06 -0.05 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.04 0.00 0.02 0.00 -0.00 -0.00 19 7 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 -0.01 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 22 1 0.02 0.00 -0.01 -0.03 -0.04 -0.01 -0.00 -0.00 -0.00 23 1 -0.02 0.01 0.02 0.01 -0.01 -0.05 -0.00 -0.00 -0.00 24 1 0.04 0.02 -0.00 -0.21 -0.19 -0.02 -0.00 -0.00 0.00 25 1 0.03 -0.02 0.02 -0.19 0.14 -0.16 -0.00 0.00 -0.00 26 1 0.07 -0.02 -0.05 -0.47 0.11 0.42 0.00 -0.00 -0.00 27 1 0.01 -0.09 -0.00 -0.01 0.63 0.07 -0.00 -0.00 -0.00 28 1 -0.05 0.00 0.01 0.05 -0.02 -0.00 0.02 -0.00 0.00 64 65 66 A A A Frequencies -- 1643.6071 1664.7644 2869.9138 Red. masses -- 7.1104 7.6382 1.0810 Frc consts -- 11.3172 12.4723 5.2457 IR Inten -- 5.0822 2.9494 64.8725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.03 0.03 -0.01 -0.03 -0.07 0.02 2 6 -0.10 -0.16 0.05 0.17 -0.25 0.06 0.00 -0.00 0.00 3 6 0.31 0.14 -0.05 -0.22 0.08 -0.01 0.00 0.00 -0.00 4 6 -0.27 -0.09 0.04 0.36 -0.21 0.04 0.00 -0.00 0.00 5 6 0.20 0.34 -0.11 -0.07 0.31 -0.08 0.00 0.00 -0.00 6 6 -0.26 -0.25 0.08 0.09 -0.14 0.04 -0.00 0.00 -0.00 7 6 0.09 0.07 -0.02 -0.27 0.22 -0.05 0.00 0.00 -0.00 8 1 0.10 0.07 -0.02 0.44 -0.19 0.03 -0.01 -0.01 0.00 9 1 0.42 0.08 -0.04 0.07 -0.18 0.05 -0.00 0.00 -0.00 10 8 -0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.00 11 6 0.02 -0.06 0.01 -0.05 -0.01 0.00 0.00 -0.00 0.00 12 8 0.01 0.00 -0.00 -0.03 0.01 0.00 -0.00 0.00 -0.00 13 1 -0.06 0.10 -0.04 0.00 -0.04 -0.04 0.00 0.00 0.00 14 1 -0.08 0.19 -0.04 0.08 0.01 0.04 0.00 -0.00 -0.00 15 1 -0.34 -0.22 0.08 0.04 0.25 -0.07 0.00 0.00 -0.00 16 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 19 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 22 1 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 23 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.04 -0.06 0.03 24 1 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 25 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.05 -0.08 0.01 26 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 28 1 0.11 -0.03 0.00 0.20 -0.06 0.01 0.34 0.91 -0.21 67 68 69 A A A Frequencies -- 2914.1580 2924.8006 3001.9902 Red. masses -- 1.0718 1.0630 1.0672 Frc consts -- 5.3628 5.3578 5.6666 IR Inten -- 47.9336 148.5176 119.8865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 -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 0.03 0.00 -0.07 12 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.14 -0.16 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.23 0.10 0.93 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.05 -0.05 0.00 -0.02 -0.02 0.00 -0.00 -0.00 0.00 19 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 0.02 -0.00 -0.03 -0.06 0.01 -0.00 -0.00 0.00 21 1 0.06 -0.00 -0.02 -0.12 0.01 0.04 -0.00 -0.00 -0.00 22 1 -0.02 0.03 -0.05 0.04 -0.07 0.10 -0.00 0.00 -0.00 23 1 -0.19 -0.30 0.09 0.46 0.76 -0.20 0.00 0.00 -0.00 24 1 0.03 -0.08 0.06 0.00 -0.02 0.01 -0.00 0.00 -0.00 25 1 0.55 0.72 -0.11 0.23 0.28 -0.05 0.00 0.00 -0.00 26 1 -0.01 -0.04 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 27 1 -0.03 -0.01 0.03 -0.02 -0.00 0.02 -0.00 -0.00 0.00 28 1 0.02 0.05 -0.01 0.03 0.09 -0.03 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3027.0601 3064.1065 3065.3416 Red. masses -- 1.0601 1.0760 1.0898 Frc consts -- 5.7231 5.9520 6.0333 IR Inten -- 63.7348 39.5966 31.2582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 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 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 0.01 -0.06 -0.02 0.02 0.01 -0.02 -0.04 -0.03 0.04 18 6 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.03 -0.03 19 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 0.02 0.02 -0.06 0.01 0.01 -0.03 21 1 -0.00 0.00 0.00 -0.50 0.14 0.12 -0.28 0.08 0.07 22 1 -0.00 -0.00 0.00 0.30 -0.30 0.53 0.17 -0.16 0.29 23 1 -0.00 -0.00 0.00 -0.08 -0.13 0.03 -0.04 -0.06 0.01 24 1 0.05 -0.09 0.08 -0.13 0.21 -0.21 0.22 -0.34 0.34 25 1 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 26 1 0.20 0.83 -0.08 -0.03 -0.13 0.01 0.05 0.26 -0.02 27 1 -0.35 -0.09 0.33 -0.23 -0.04 0.23 0.45 0.08 -0.44 28 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 73 74 75 A A A Frequencies -- 3074.2350 3104.5672 3105.1898 Red. masses -- 1.0988 1.1030 1.1035 Frc consts -- 6.1182 6.2636 6.2688 IR Inten -- 38.5038 37.0848 16.4643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 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 -0.05 -0.04 -0.06 0.00 0.00 0.01 12 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.65 0.50 0.51 -0.06 -0.04 -0.04 14 1 0.00 -0.00 -0.00 -0.07 0.02 0.23 0.01 -0.00 -0.02 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.04 -0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.02 -0.05 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 19 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.08 0.04 -0.02 21 1 0.02 -0.01 -0.01 0.06 -0.02 -0.02 0.73 -0.18 -0.19 22 1 -0.01 0.01 -0.03 0.02 -0.02 0.04 0.25 -0.28 0.49 23 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 24 1 -0.31 0.50 -0.49 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.07 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 0.08 0.38 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 27 1 0.35 0.06 -0.34 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 76 77 78 A A A Frequencies -- 3169.5375 3199.2567 3208.6408 Red. masses -- 1.0887 1.0933 1.0914 Frc consts -- 6.4442 6.5930 6.6202 IR Inten -- 6.5519 4.5142 0.8807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.07 0.02 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.01 0.02 -0.00 0.04 -0.07 0.02 -0.00 0.00 -0.00 7 6 -0.04 -0.07 0.02 -0.01 -0.02 0.01 -0.00 0.00 -0.00 8 1 0.50 0.79 -0.25 0.12 0.19 -0.06 -0.00 -0.00 0.00 9 1 0.11 -0.20 0.05 -0.47 0.82 -0.21 0.03 -0.05 0.01 10 8 -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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.00 -0.01 0.00 -0.03 0.05 -0.01 -0.49 0.84 -0.20 16 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 413.000 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 7 and mass 14.00307 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 207.08954 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1234.947811 5537.607692 5763.148723 X 0.999987 0.001233 0.005000 Y -0.001422 0.999277 0.037992 Z -0.004950 -0.037998 0.999266 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07014 0.01564 0.01503 Rotational constants (GHZ): 1.46139 0.32591 0.31315 Zero-point vibrational energy 599670.2 (Joules/Mol) 143.32463 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.04 84.97 108.51 152.10 221.50 (Kelvin) 241.23 285.21 343.12 353.59 405.12 483.23 501.66 584.31 645.49 662.81 822.78 864.48 918.78 933.18 997.05 1054.46 1077.14 1161.47 1180.55 1201.85 1250.30 1279.79 1328.14 1336.71 1366.28 1377.34 1391.22 1414.02 1509.96 1524.16 1536.91 1601.96 1615.69 1641.45 1650.27 1673.89 1702.85 1729.61 1751.50 1761.98 1780.27 1830.44 1836.63 1845.34 1904.13 1961.31 1975.42 1994.43 2052.03 2061.10 2096.98 2122.32 2148.10 2160.81 2177.95 2190.91 2199.98 2217.78 2364.78 2395.22 4129.17 4192.82 4208.14 4319.19 4355.26 4408.57 4410.34 4423.14 4466.78 4467.68 4560.26 4603.02 4616.52 Zero-point correction= 0.228402 (Hartree/Particle) Thermal correction to Energy= 0.251848 Thermal correction to Enthalpy= 0.253155 Thermal correction to Gibbs Free Energy= 0.165305 Sum of electronic and zero-point Energies= -707.355923 Sum of electronic and thermal Energies= -707.332477 Sum of electronic and thermal Enthalpies= -707.331169 Sum of electronic and thermal Free Energies= -707.419020 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.037 67.378 133.480 Electronic 0.000 0.000 0.000 Translational 1.231 2.981 43.507 Rotational 1.231 2.981 33.015 Vibrational 155.575 61.417 56.958 Vibration 1 0.821 1.985 6.528 Vibration 2 0.824 1.980 5.133 Vibration 3 0.825 1.976 4.649 Vibration 4 0.830 1.965 3.983 Vibration 5 0.840 1.940 3.249 Vibration 6 0.844 1.932 3.084 Vibration 7 0.853 1.910 2.762 Vibration 8 0.867 1.877 2.412 Vibration 9 0.870 1.870 2.355 Vibration 10 0.885 1.835 2.103 Vibration 11 0.912 1.775 1.785 Vibration 12 0.919 1.760 1.719 Vibration 13 0.953 1.686 1.456 Vibration 14 0.981 1.628 1.290 Vibration 15 0.990 1.610 1.248 Vibration 16 1.076 1.442 0.917 Vibration 17 1.101 1.397 0.846 Vibration 18 1.134 1.337 0.763 Vibration 19 1.143 1.321 0.743 Vibration 20 1.185 1.249 0.657 Vibration 21 1.225 1.186 0.589 Vibration 22 1.240 1.161 0.564 Vibration 23 1.302 1.069 0.480 Vibration 24 1.316 1.048 0.463 Vibration 25 1.332 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.128687D-54 -54.890466 -126.389968 Total V=0 0.895419D+21 20.952026 48.243824 Vib (Bot) 0.132777D-69 -69.876879 -160.897459 Vib (Bot) 1 0.981917D+01 0.992075 2.284336 Vib (Bot) 2 0.485219D+01 0.685938 1.579430 Vib (Bot) 3 0.379527D+01 0.579243 1.333756 Vib (Bot) 4 0.270011D+01 0.431382 0.993294 Vib (Bot) 5 0.184243D+01 0.265390 0.611083 Vib (Bot) 6 0.168799D+01 0.227371 0.523540 Vib (Bot) 7 0.141969D+01 0.152192 0.350436 Vib (Bot) 8 0.116971D+01 0.068079 0.156757 Vib (Bot) 9 0.113309D+01 0.054265 0.124949 Vib (Bot) 10 0.979691D+00 -0.008911 -0.020518 Vib (Bot) 11 0.807789D+00 -0.092702 -0.213455 Vib (Bot) 12 0.774745D+00 -0.110841 -0.255222 Vib (Bot) 13 0.651137D+00 -0.186328 -0.429035 Vib (Bot) 14 0.579059D+00 -0.237277 -0.546350 Vib (Bot) 15 0.560937D+00 -0.251086 -0.578147 Vib (Bot) 16 0.427647D+00 -0.368915 -0.849458 Vib (Bot) 17 0.400519D+00 -0.397377 -0.914995 Vib (Bot) 18 0.368645D+00 -0.433392 -0.997921 Vib (Bot) 19 0.360775D+00 -0.442763 -1.019501 Vib (Bot) 20 0.328444D+00 -0.483539 -1.113390 Vib (Bot) 21 0.302534D+00 -0.519226 -1.195561 Vib (Bot) 22 0.293022D+00 -0.533099 -1.227506 Vib (Bot) 23 0.260752D+00 -0.583772 -1.344185 Vib (Bot) 24 0.254064D+00 -0.595057 -1.370170 Vib (Bot) 25 0.246840D+00 -0.607585 -1.399016 Vib (V=0) 0.923875D+06 5.965613 13.736333 Vib (V=0) 1 0.103319D+02 1.014180 2.335235 Vib (V=0) 2 0.537788D+01 0.730611 1.682295 Vib (V=0) 3 0.432807D+01 0.636294 1.465121 Vib (V=0) 4 0.324602D+01 0.511351 1.177429 Vib (V=0) 5 0.240907D+01 0.381849 0.879239 Vib (V=0) 6 0.226049D+01 0.354202 0.815581 Vib (V=0) 7 0.200516D+01 0.302149 0.695724 Vib (V=0) 8 0.177209D+01 0.248487 0.572162 Vib (V=0) 9 0.173850D+01 0.240176 0.553026 Vib (V=0) 10 0.159991D+01 0.204095 0.469945 Vib (V=0) 11 0.145001D+01 0.161372 0.371572 Vib (V=0) 12 0.142208D+01 0.152924 0.352120 Vib (V=0) 13 0.132096D+01 0.120890 0.278361 Vib (V=0) 14 0.126506D+01 0.102110 0.235116 Vib (V=0) 15 0.125143D+01 0.097407 0.224289 Vib (V=0) 16 0.115794D+01 0.063685 0.146640 Vib (V=0) 17 0.114064D+01 0.057147 0.131587 Vib (V=0) 18 0.112121D+01 0.049686 0.114407 Vib (V=0) 19 0.111657D+01 0.047886 0.110262 Vib (V=0) 20 0.109823D+01 0.040692 0.093697 Vib (V=0) 21 0.108440D+01 0.035191 0.081030 Vib (V=0) 22 0.107954D+01 0.033237 0.076531 Vib (V=0) 23 0.106391D+01 0.026904 0.061948 Vib (V=0) 24 0.106085D+01 0.025652 0.059067 Vib (V=0) 25 0.105761D+01 0.024326 0.056012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.264533D+09 8.422479 19.393475 Rotational 0.366382D+07 6.563934 15.114016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019624 -0.000016485 0.000015052 2 6 0.000017010 0.000001172 -0.000008550 3 6 -0.000005003 0.000001973 -0.000002907 4 6 -0.000007912 0.000000890 0.000004968 5 6 0.000007902 0.000000425 0.000001431 6 6 -0.000001957 -0.000000752 -0.000005707 7 6 -0.000006540 -0.000000417 0.000003561 8 1 -0.000000368 -0.000000969 0.000001614 9 1 -0.000000906 -0.000001429 -0.000001489 10 8 0.000000251 -0.000000608 0.000002296 11 6 0.000000338 -0.000000631 -0.000003253 12 8 -0.000000263 0.000000075 0.000001865 13 1 -0.000000043 0.000000181 0.000000261 14 1 -0.000001190 0.000001315 0.000000399 15 1 -0.000000215 -0.000000101 -0.000000348 16 8 -0.000002570 0.000004375 0.000007184 17 6 0.000004268 0.000007183 -0.000010270 18 6 -0.000002061 0.000002222 0.000005551 19 7 0.000018233 0.000003450 -0.000004341 20 6 0.000000265 0.000001159 -0.000000730 21 1 -0.000002080 -0.000002228 -0.000000717 22 1 -0.000000646 -0.000002786 -0.000000832 23 1 -0.000002027 -0.000002213 -0.000002097 24 1 0.000000552 -0.000000192 -0.000000715 25 1 -0.000001308 0.000001082 -0.000001267 26 1 0.000000541 0.000000379 0.000000443 27 1 0.000001432 0.000000369 0.000000462 28 1 0.000003921 0.000002557 -0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019624 RMS 0.000005217 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011460 RMS 0.000002384 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00125 0.00167 0.00178 0.00399 0.00743 Eigenvalues --- 0.01555 0.01563 0.01604 0.01702 0.01790 Eigenvalues --- 0.01858 0.02139 0.02400 0.02751 0.03039 Eigenvalues --- 0.03427 0.04392 0.04690 0.05230 0.05933 Eigenvalues --- 0.06139 0.06163 0.06675 0.07176 0.07988 Eigenvalues --- 0.08450 0.08992 0.09624 0.09673 0.10098 Eigenvalues --- 0.10530 0.10721 0.10842 0.11542 0.11954 Eigenvalues --- 0.12193 0.12870 0.14132 0.16884 0.17012 Eigenvalues --- 0.17322 0.18580 0.19171 0.19567 0.21153 Eigenvalues --- 0.21635 0.22890 0.23442 0.23980 0.25744 Eigenvalues --- 0.26586 0.28396 0.28621 0.29058 0.29826 Eigenvalues --- 0.30002 0.30359 0.30868 0.32329 0.32431 Eigenvalues --- 0.32586 0.33363 0.33555 0.33711 0.33975 Eigenvalues --- 0.34567 0.35315 0.35721 0.36247 0.36469 Eigenvalues --- 0.36579 0.37098 0.38881 0.40421 0.42383 Eigenvalues --- 0.45771 0.47839 0.51187 Angle between quadratic step and forces= 73.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022230 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84952 -0.00001 0.00000 -0.00003 -0.00003 2.84949 R2 2.69922 -0.00000 0.00000 -0.00003 -0.00003 2.69920 R3 2.76343 0.00001 0.00000 0.00008 0.00008 2.76351 R4 2.09312 -0.00000 0.00000 -0.00001 -0.00001 2.09311 R5 2.65912 -0.00001 0.00000 -0.00002 -0.00002 2.65910 R6 2.62562 0.00001 0.00000 0.00003 0.00003 2.62565 R7 2.59105 0.00000 0.00000 0.00001 0.00001 2.59106 R8 2.04320 0.00000 0.00000 0.00000 0.00000 2.04320 R9 2.62705 -0.00001 0.00000 -0.00002 -0.00002 2.62703 R10 2.60113 0.00000 0.00000 0.00001 0.00001 2.60114 R11 2.59542 0.00000 0.00000 0.00002 0.00002 2.59544 R12 2.59583 0.00000 0.00000 0.00000 0.00000 2.59583 R13 2.65356 -0.00000 0.00000 -0.00002 -0.00002 2.65354 R14 2.04440 0.00000 0.00000 0.00000 0.00000 2.04440 R15 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R16 2.70846 -0.00000 0.00000 0.00000 0.00000 2.70847 R17 2.70361 -0.00000 0.00000 -0.00001 -0.00001 2.70360 R18 2.05838 0.00000 0.00000 -0.00000 -0.00000 2.05838 R19 2.07146 0.00000 0.00000 0.00001 0.00001 2.07147 R20 2.71354 0.00001 0.00000 0.00004 0.00004 2.71358 R21 2.88195 -0.00000 0.00000 -0.00001 -0.00001 2.88194 R22 2.06636 -0.00000 0.00000 -0.00000 -0.00000 2.06635 R23 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 R24 2.75560 -0.00001 0.00000 -0.00001 -0.00001 2.75559 R25 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R26 2.08671 0.00000 0.00000 0.00001 0.00001 2.08672 R27 2.74348 -0.00000 0.00000 0.00001 0.00001 2.74350 R28 2.06114 -0.00000 0.00000 -0.00000 -0.00000 2.06114 R29 2.06213 -0.00000 0.00000 -0.00001 -0.00001 2.06213 R30 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A1 1.93456 0.00000 0.00000 0.00001 0.00001 1.93457 A2 1.98771 -0.00000 0.00000 -0.00001 -0.00001 1.98769 A3 1.89617 0.00000 0.00000 0.00004 0.00004 1.89621 A4 1.82080 -0.00001 0.00000 -0.00002 -0.00002 1.82077 A5 1.89119 0.00000 0.00000 0.00004 0.00004 1.89123 A6 1.93079 -0.00000 0.00000 -0.00005 -0.00005 1.93074 A7 2.08477 0.00000 0.00000 0.00003 0.00003 2.08480 A8 2.09609 -0.00000 0.00000 -0.00002 -0.00002 2.09607 A9 2.10227 -0.00000 0.00000 -0.00001 -0.00001 2.10226 A10 2.04343 0.00000 0.00000 0.00000 0.00000 2.04343 A11 2.11013 -0.00000 0.00000 -0.00001 -0.00001 2.11012 A12 2.12963 -0.00000 0.00000 0.00000 0.00000 2.12963 A13 2.13278 0.00000 0.00000 0.00001 0.00001 2.13280 A14 2.23981 -0.00000 0.00000 -0.00001 -0.00001 2.23979 A15 1.91018 0.00000 0.00000 0.00000 0.00000 1.91018 A16 2.12551 -0.00000 0.00000 -0.00002 -0.00002 2.12549 A17 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A18 2.24300 0.00000 0.00000 0.00001 0.00001 2.24302 A19 2.03522 0.00000 0.00000 0.00001 0.00001 2.03523 A20 2.12178 0.00000 0.00000 0.00001 0.00001 2.12179 A21 2.12617 -0.00000 0.00000 -0.00002 -0.00002 2.12616 A22 2.12715 0.00000 0.00000 0.00000 0.00000 2.12715 A23 2.07941 0.00000 0.00000 0.00001 0.00001 2.07943 A24 2.07662 -0.00000 0.00000 -0.00002 -0.00002 2.07660 A25 1.83983 -0.00000 0.00000 -0.00002 -0.00002 1.83982 A26 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A27 1.90898 -0.00000 0.00000 0.00000 0.00000 1.90898 A28 1.90709 -0.00000 0.00000 -0.00001 -0.00001 1.90708 A29 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A31 1.94765 0.00000 0.00000 0.00000 0.00000 1.94765 A32 1.84113 -0.00000 0.00000 -0.00001 -0.00001 1.84112 A33 1.90246 0.00000 0.00000 -0.00000 -0.00000 1.90246 A34 1.82845 0.00000 0.00000 0.00000 0.00000 1.82846 A35 1.89779 -0.00000 0.00000 -0.00003 -0.00003 1.89776 A36 1.90791 -0.00000 0.00000 0.00000 0.00000 1.90791 A37 1.95228 -0.00000 0.00000 0.00002 0.00002 1.95230 A38 1.97130 0.00000 0.00000 0.00000 0.00000 1.97130 A39 1.90344 -0.00000 0.00000 0.00000 0.00000 1.90344 A40 1.76942 -0.00000 0.00000 0.00003 0.00003 1.76945 A41 1.97530 -0.00000 0.00000 -0.00001 -0.00001 1.97529 A42 1.93486 0.00000 0.00000 0.00000 0.00000 1.93486 A43 1.94068 0.00000 0.00000 0.00001 0.00001 1.94069 A44 1.95203 0.00000 0.00000 -0.00002 -0.00002 1.95201 A45 1.89088 -0.00000 0.00000 -0.00001 -0.00001 1.89087 A46 1.80971 0.00000 0.00000 -0.00003 -0.00003 1.80968 A47 1.99625 -0.00000 0.00000 -0.00007 -0.00007 1.99618 A48 2.00162 -0.00001 0.00000 -0.00010 -0.00010 2.00151 A49 1.91623 -0.00000 0.00000 0.00001 0.00001 1.91624 A50 1.91172 -0.00000 0.00000 -0.00001 -0.00001 1.91171 A51 1.96571 -0.00000 0.00000 -0.00003 -0.00003 1.96567 A52 1.88694 0.00000 0.00000 0.00003 0.00003 1.88697 A53 1.89191 0.00000 0.00000 0.00000 0.00000 1.89191 A54 1.88952 0.00000 0.00000 0.00000 0.00000 1.88953 D1 1.12381 -0.00000 0.00000 0.00026 0.00026 1.12407 D2 -2.00648 -0.00000 0.00000 0.00029 0.00029 -2.00619 D3 -0.92288 0.00000 0.00000 0.00030 0.00030 -0.92258 D4 2.23002 0.00000 0.00000 0.00033 0.00033 2.23034 D5 -3.08326 0.00000 0.00000 0.00034 0.00034 -3.08291 D6 0.06964 0.00000 0.00000 0.00037 0.00037 0.07001 D7 -2.49320 0.00000 0.00000 -0.00015 -0.00015 -2.49335 D8 -0.34673 0.00000 0.00000 -0.00018 -0.00018 -0.34691 D9 1.71087 -0.00000 0.00000 -0.00023 -0.00023 1.71063 D10 2.77562 0.00000 0.00000 0.00009 0.00009 2.77571 D11 -1.31526 -0.00000 0.00000 -0.00010 -0.00010 -1.31537 D12 0.66418 0.00000 0.00000 0.00010 0.00010 0.66428 D13 2.85648 -0.00000 0.00000 -0.00010 -0.00010 2.85639 D14 -1.36603 0.00000 0.00000 0.00009 0.00009 -1.36594 D15 0.82627 -0.00000 0.00000 -0.00010 -0.00010 0.82617 D16 -3.13388 0.00000 0.00000 0.00003 0.00003 -3.13384 D17 0.00859 -0.00000 0.00000 0.00002 0.00002 0.00861 D18 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00362 D19 3.13884 -0.00000 0.00000 -0.00001 -0.00001 3.13883 D20 3.13277 -0.00000 0.00000 -0.00005 -0.00005 3.13273 D21 -0.00632 0.00000 0.00000 -0.00004 -0.00004 -0.00636 D22 0.00260 -0.00000 0.00000 -0.00002 -0.00002 0.00258 D23 -3.13650 0.00000 0.00000 -0.00001 -0.00001 -3.13651 D24 0.00173 0.00000 0.00000 0.00001 0.00001 0.00174 D25 3.10910 -0.00000 0.00000 -0.00002 -0.00002 3.10908 D26 -3.14075 0.00000 0.00000 0.00002 0.00002 -3.14073 D27 -0.03338 0.00000 0.00000 -0.00000 -0.00000 -0.03338 D28 0.00136 -0.00000 0.00000 -0.00001 -0.00001 0.00136 D29 3.11462 -0.00000 0.00000 -0.00002 -0.00002 3.11460 D30 -3.11176 0.00000 0.00000 0.00002 0.00002 -3.11175 D31 0.00150 -0.00000 0.00000 0.00000 0.00000 0.00150 D32 3.00767 0.00000 0.00000 -0.00003 -0.00003 3.00763 D33 -0.16464 -0.00000 0.00000 -0.00006 -0.00006 -0.16469 D34 -0.00245 -0.00000 0.00000 -0.00001 -0.00001 -0.00245 D35 3.13429 -0.00000 0.00000 -0.00001 -0.00001 3.13428 D36 -3.10994 0.00000 0.00000 0.00001 0.00001 -3.10993 D37 0.02680 0.00000 0.00000 0.00001 0.00001 0.02680 D38 0.16196 0.00000 0.00000 0.00005 0.00005 0.16201 D39 -3.01041 -0.00000 0.00000 0.00004 0.00004 -3.01038 D40 0.00048 0.00000 0.00000 0.00002 0.00002 0.00050 D41 3.13958 -0.00000 0.00000 0.00001 0.00001 3.13959 D42 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13621 D43 0.00286 0.00000 0.00000 0.00001 0.00001 0.00287 D44 -0.26186 -0.00000 0.00000 -0.00009 -0.00009 -0.26195 D45 -2.33583 -0.00000 0.00000 -0.00009 -0.00009 -2.33592 D46 1.81065 0.00000 0.00000 -0.00009 -0.00009 1.81057 D47 0.26285 0.00000 0.00000 0.00009 0.00009 0.26294 D48 2.33576 0.00000 0.00000 0.00009 0.00009 2.33585 D49 -1.80760 0.00000 0.00000 0.00010 0.00010 -1.80750 D50 -0.08993 0.00000 0.00000 0.00018 0.00018 -0.08975 D51 1.99976 0.00000 0.00000 0.00019 0.00019 1.99995 D52 -2.20711 0.00000 0.00000 0.00018 0.00018 -2.20694 D53 0.48822 -0.00000 0.00000 -0.00010 -0.00010 0.48812 D54 2.56801 0.00000 0.00000 -0.00008 -0.00008 2.56793 D55 -1.58647 0.00000 0.00000 -0.00010 -0.00010 -1.58657 D56 -1.56462 0.00000 0.00000 -0.00008 -0.00008 -1.56470 D57 0.51516 0.00000 0.00000 -0.00005 -0.00005 0.51511 D58 2.64386 0.00000 0.00000 -0.00007 -0.00007 2.64379 D59 2.56312 0.00000 0.00000 -0.00009 -0.00009 2.56302 D60 -1.64028 0.00000 0.00000 -0.00007 -0.00007 -1.64035 D61 0.48842 0.00000 0.00000 -0.00009 -0.00009 0.48833 D62 -0.70055 -0.00000 0.00000 0.00001 0.00001 -0.70054 D63 -2.88942 0.00000 0.00000 0.00018 0.00018 -2.88924 D64 -2.80493 -0.00000 0.00000 0.00000 0.00000 -2.80493 D65 1.28939 0.00000 0.00000 0.00017 0.00017 1.28956 D66 1.36180 -0.00000 0.00000 0.00002 0.00002 1.36181 D67 -0.82708 0.00000 0.00000 0.00019 0.00019 -0.82689 D68 1.04084 -0.00000 0.00000 -0.00003 -0.00003 1.04081 D69 3.11032 0.00000 0.00000 0.00001 0.00001 3.11033 D70 -1.06910 -0.00000 0.00000 -0.00002 -0.00002 -1.06911 D71 3.12856 -0.00000 0.00000 -0.00021 -0.00021 3.12835 D72 -1.08515 0.00000 0.00000 -0.00017 -0.00017 -1.08532 D73 1.01862 -0.00000 0.00000 -0.00019 -0.00019 1.01842 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-4.760658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5079 -DE/DX = 0.0 ! ! R2 R(1,16) 1.4284 -DE/DX = 0.0 ! ! R3 R(1,19) 1.4623 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4071 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3711 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0812 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3902 -DE/DX = 0.0 ! ! R10 R(4,12) 1.3765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3734 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3737 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4042 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0837 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4333 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4307 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0962 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4359 -DE/DX = 0.0 ! ! R21 R(17,18) 1.5251 -DE/DX = 0.0 ! ! R22 R(17,26) 1.0935 -DE/DX = 0.0 ! ! R23 R(17,27) 1.0921 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4582 -DE/DX = 0.0 ! ! R25 R(18,24) 1.0916 -DE/DX = 0.0 ! ! R26 R(18,25) 1.1042 -DE/DX = 0.0 ! ! R27 R(19,20) 1.4518 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0907 -DE/DX = 0.0 ! ! R29 R(20,22) 1.0912 -DE/DX = 0.0 ! ! R30 R(20,23) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.8419 -DE/DX = 0.0 ! ! A2 A(2,1,19) 113.8872 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.6426 -DE/DX = 0.0 ! ! A4 A(16,1,19) 104.3239 -DE/DX = 0.0 ! ! A5 A(16,1,28) 108.3574 -DE/DX = 0.0 ! ! A6 A(19,1,28) 110.6263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.4483 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0971 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.4514 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0797 -DE/DX = 0.0 ! ! A11 A(2,3,15) 120.9013 -DE/DX = 0.0 ! ! A12 A(4,3,15) 122.0189 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.1995 -DE/DX = 0.0 ! ! A14 A(3,4,12) 128.3316 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.4454 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.7826 -DE/DX = 0.0 ! ! A17 A(4,5,10) 109.6793 -DE/DX = 0.0 ! ! A18 A(6,5,10) 128.5146 -DE/DX = 0.0 ! ! A19 A(5,6,7) 116.6098 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.569 -DE/DX = 0.0 ! ! A21 A(7,6,9) 121.8207 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.8768 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.1416 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9814 -DE/DX = 0.0 ! ! A25 A(5,10,11) 105.4148 -DE/DX = 0.0 ! ! A26 A(10,11,12) 107.5935 -DE/DX = 0.0 ! ! A27 A(10,11,13) 109.3764 -DE/DX = 0.0 ! ! A28 A(10,11,14) 109.2681 -DE/DX = 0.0 ! ! A29 A(12,11,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(12,11,14) 109.4519 -DE/DX = 0.0 ! ! A31 A(13,11,14) 111.5921 -DE/DX = 0.0 ! ! A32 A(4,12,11) 105.4889 -DE/DX = 0.0 ! ! A33 A(1,16,17) 109.0031 -DE/DX = 0.0 ! ! A34 A(16,17,18) 104.7626 -DE/DX = 0.0 ! ! A35 A(16,17,26) 108.7356 -DE/DX = 0.0 ! ! A36 A(16,17,27) 109.3151 -DE/DX = 0.0 ! ! A37 A(18,17,26) 111.8573 -DE/DX = 0.0 ! ! A38 A(18,17,27) 112.9473 -DE/DX = 0.0 ! ! A39 A(26,17,27) 109.0591 -DE/DX = 0.0 ! ! A40 A(17,18,19) 101.3805 -DE/DX = 0.0 ! ! A41 A(17,18,24) 113.1764 -DE/DX = 0.0 ! ! A42 A(17,18,25) 110.8593 -DE/DX = 0.0 ! ! A43 A(19,18,24) 111.1925 -DE/DX = 0.0 ! ! A44 A(19,18,25) 111.8431 -DE/DX = 0.0 ! ! A45 A(24,18,25) 108.3395 -DE/DX = 0.0 ! ! A46 A(1,19,18) 103.6886 -DE/DX = 0.0 ! ! A47 A(1,19,20) 114.3769 -DE/DX = 0.0 ! ! A48 A(18,19,20) 114.6842 -DE/DX = 0.0 ! ! A49 A(19,20,21) 109.792 -DE/DX = 0.0 ! ! A50 A(19,20,22) 109.5334 -DE/DX = 0.0 ! ! A51 A(19,20,23) 112.6268 -DE/DX = 0.0 ! ! A52 A(21,20,22) 108.1136 -DE/DX = 0.0 ! ! A53 A(21,20,23) 108.3983 -DE/DX = 0.0 ! ! A54 A(22,20,23) 108.2617 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 64.3894 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -114.9631 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -52.8769 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 127.7707 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -176.6576 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) 3.9899 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) -142.8497 -DE/DX = 0.0 ! ! D8 D(19,1,16,17) -19.8661 -DE/DX = 0.0 ! ! D9 D(28,1,16,17) 98.0254 -DE/DX = 0.0 ! ! D10 D(2,1,19,18) 159.0314 -DE/DX = 0.0 ! ! D11 D(2,1,19,20) -75.3589 -DE/DX = 0.0 ! ! D12 D(16,1,19,18) 38.0547 -DE/DX = 0.0 ! ! D13 D(16,1,19,20) 163.6644 -DE/DX = 0.0 ! ! D14 D(28,1,19,18) -78.2678 -DE/DX = 0.0 ! ! D15 D(28,1,19,20) 47.3419 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -179.5579 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 0.4922 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.2078 -DE/DX = 0.0 ! ! D19 D(7,2,3,15) 179.8423 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) 179.4946 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) -0.3623 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.1487 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.7082 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.099 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) 178.1382 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.9517 -DE/DX = 0.0 ! ! D27 D(15,3,4,12) -1.9125 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0782 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 178.4547 -DE/DX = 0.0 ! ! D30 D(12,4,5,6) -178.2908 -DE/DX = 0.0 ! ! D31 D(12,4,5,10) 0.0857 -DE/DX = 0.0 ! ! D32 D(3,4,12,11) 172.3266 -DE/DX = 0.0 ! ! D33 D(5,4,12,11) -9.4329 -DE/DX = 0.0 ! ! D34 D(4,5,6,7) -0.1401 -DE/DX = 0.0 ! ! D35 D(4,5,6,9) 179.5815 -DE/DX = 0.0 ! ! D36 D(10,5,6,7) -178.1864 -DE/DX = 0.0 ! ! D37 D(10,5,6,9) 1.5353 -DE/DX = 0.0 ! ! D38 D(4,5,10,11) 9.2797 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -172.4841 -DE/DX = 0.0 ! ! D40 D(5,6,7,2) 0.0277 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 179.8848 -DE/DX = 0.0 ! ! D42 D(9,6,7,2) -179.6932 -DE/DX = 0.0 ! ! D43 D(9,6,7,8) 0.1639 -DE/DX = 0.0 ! ! D44 D(5,10,11,12) -15.0037 -DE/DX = 0.0 ! ! D45 D(5,10,11,13) -133.8332 -DE/DX = 0.0 ! ! D46 D(5,10,11,14) 103.7428 -DE/DX = 0.0 ! ! D47 D(10,11,12,4) 15.0604 -DE/DX = 0.0 ! ! D48 D(13,11,12,4) 133.8291 -DE/DX = 0.0 ! ! D49 D(14,11,12,4) -103.568 -DE/DX = 0.0 ! ! D50 D(1,16,17,18) -5.1529 -DE/DX = 0.0 ! ! D51 D(1,16,17,26) 114.5778 -DE/DX = 0.0 ! ! D52 D(1,16,17,27) -126.4583 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 27.9732 -DE/DX = 0.0 ! ! D54 D(16,17,18,24) 147.1362 -DE/DX = 0.0 ! ! D55 D(16,17,18,25) -90.8983 -DE/DX = 0.0 ! ! D56 D(26,17,18,19) -89.6463 -DE/DX = 0.0 ! ! D57 D(26,17,18,24) 29.5167 -DE/DX = 0.0 ! ! D58 D(26,17,18,25) 151.4822 -DE/DX = 0.0 ! ! D59 D(27,17,18,19) 146.8558 -DE/DX = 0.0 ! ! D60 D(27,17,18,24) -93.9811 -DE/DX = 0.0 ! ! D61 D(27,17,18,25) 27.9844 -DE/DX = 0.0 ! ! D62 D(17,18,19,1) -40.1386 -DE/DX = 0.0 ! ! D63 D(17,18,19,20) -165.5518 -DE/DX = 0.0 ! ! D64 D(24,18,19,1) -160.7104 -DE/DX = 0.0 ! ! D65 D(24,18,19,20) 73.8763 -DE/DX = 0.0 ! ! D66 D(25,18,19,1) 78.0251 -DE/DX = 0.0 ! ! D67 D(25,18,19,20) -47.3881 -DE/DX = 0.0 ! ! D68 D(1,19,20,21) 59.636 -DE/DX = 0.0 ! ! D69 D(1,19,20,22) 178.2085 -DE/DX = 0.0 ! ! D70 D(1,19,20,23) -61.2547 -DE/DX = 0.0 ! ! D71 D(18,19,20,21) 179.2531 -DE/DX = 0.0 ! ! D72 D(18,19,20,22) -62.1744 -DE/DX = 0.0 ! ! D73 D(18,19,20,23) 58.3624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.760243D+00 0.193235D+01 0.644561D+01 x 0.479636D-01 0.121911D+00 0.406653D+00 y 0.717421D+00 0.182350D+01 0.608255D+01 z -0.246934D+00 -0.627643D+00 -0.209359D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.148103D+03 0.219466D+02 0.244189D+02 aniso 0.759306D+02 0.112518D+02 0.125193D+02 xx 0.140179D+03 0.207724D+02 0.231124D+02 yx -0.226971D+01 -0.336336D+00 -0.374224D+00 yy 0.108971D+03 0.161479D+02 0.179670D+02 zx 0.337788D+01 0.500551D+00 0.556938D+00 zy -0.103982D+01 -0.154085D+00 -0.171443D+00 zz 0.195159D+03 0.289196D+02 0.321774D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 0.17977574 -2.68901442 -0.92554911 6 2.57085910 -3.81864391 -1.20409221 6 2.62825510 -6.26057946 -2.06850211 6 0.43959074 -7.58913355 -2.65677959 6 -1.91437366 -6.52486307 -2.40702615 6 -2.00065905 -4.02517646 -1.52074619 1 -3.82089197 -3.11302354 -1.29965613 1 -3.61274625 -7.56054029 -2.87871051 8 1.06042073 -9.95230805 -3.53330103 6 3.71823858 -10.21243882 -3.08151842 8 4.70365159 -7.74916383 -2.56117025 1 4.62591803 -10.97296284 -4.76515724 1 4.01547241 -11.43594987 -1.43663781 1 4.27671338 -2.78999121 -0.74956277 8 1.12876287 1.70096548 -1.76590653 6 2.39754282 3.67530270 -0.40374565 6 1.75051591 3.19176003 2.36269177 7 1.35923847 0.46408212 2.36085882 6 0.10981112 -0.51564485 4.59821693 1 -0.12763915 -2.55597384 4.42796478 1 1.27512513 -0.14209720 6.25800762 1 -1.76634092 0.34185814 4.91022051 1 3.26561816 3.72693299 3.65637628 1 0.02226348 4.22364477 2.91289304 1 4.42809971 3.52589167 -0.75636196 1 1.72951686 5.50793323 -1.07790486 1 -2.02138764 0.50452664 0.20153360 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.760243D+00 0.193235D+01 0.644561D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.760243D+00 0.193235D+01 0.644561D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.148103D+03 0.219466D+02 0.244189D+02 aniso 0.759306D+02 0.112518D+02 0.125193D+02 xx 0.140969D+03 0.208895D+02 0.232427D+02 yx -0.617771D+01 -0.915443D+00 -0.101857D+01 yy 0.184923D+03 0.274028D+02 0.304897D+02 zx -0.308970D+01 -0.457846D+00 -0.509422D+00 zy 0.270217D+02 0.400421D+01 0.445528D+01 zz 0.118417D+03 0.175476D+02 0.195244D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C11H13N1O3\ANZOVINO\03- Jun-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C11H13O3N piperonal O-NMe acetal conformer 3 413 K\\0 ,1\C,0.,0.,0.\C,0.,0.,1.507900563\C,1.2253422563,0.,2.1997083776\C,1.1 686932013,-0.0094196978,3.5696306612\C,-0.0372526926,-0.020673432,4.26 1114965\C,-1.2455269215,-0.0245949383,3.6081331487\C,-1.2020160169,-0. 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In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 2 hours 41 minutes 36.1 seconds. Elapsed time: 0 days 2 hours 42 minutes 9.5 seconds. File lengths (MBytes): RWF= 540 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 3 15:57:51 2026.