Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/648285/Gau-22702.inp" -scrdir="/scratch/webmo-13362/648285/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22703. 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 8-Oct-2021 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=8GB %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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=1,6=6,7=1,11=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; --------------------- Shono product (S)-syn --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 4 B7 5 A6 1 D5 0 H 4 B8 5 A7 1 D6 0 H 3 B9 4 A8 5 D7 0 O 3 B10 4 A9 5 D8 0 C 11 B11 3 A10 4 D9 0 H 12 B12 11 A11 3 D10 0 H 12 B13 11 A12 3 D11 0 H 12 B14 11 A13 3 D12 0 C 2 B15 1 A14 5 D13 0 O 16 B16 2 A15 1 D14 0 C 17 B17 16 A16 2 D15 0 C 18 B18 17 A17 16 D16 0 H 19 B19 18 A18 17 D17 0 H 19 B20 18 A19 17 D18 0 H 19 B21 18 A20 17 D19 0 C 18 B22 17 A21 16 D20 0 H 23 B23 18 A22 17 D21 0 H 23 B24 18 A23 17 D22 0 H 23 B25 18 A24 17 D23 0 C 18 B26 17 A25 16 D24 0 H 27 B27 18 A26 17 D25 0 H 27 B28 18 A27 17 D26 0 H 27 B29 18 A28 17 D27 0 O 16 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.47355 B2 1.46463 B3 1.53055 B4 1.53926 B5 1.09431 B6 1.09388 B7 1.09659 B8 1.09226 B9 1.09576 B10 1.41494 B11 1.41968 B12 1.0987 B13 1.09331 B14 1.09714 B15 1.36959 B16 1.35658 B17 1.47126 B18 1.53255 B19 1.09575 B20 1.09594 B21 1.09088 B22 1.53122 B23 1.09489 B24 1.09495 B25 1.0951 B26 1.53256 B27 1.0958 B28 1.09088 B29 1.09596 B30 1.22351 B31 1.09433 B32 1.09673 A1 112.55776 A2 102.50263 A3 103.39679 A4 110.24773 A5 112.01218 A6 110.76441 A7 113.80887 A8 115.06522 A9 106.92973 A10 114.83136 A11 111.53273 A12 106.36014 A13 111.89989 A14 124.30314 A15 110.00204 A16 121.02836 A17 110.10066 A18 110.27805 A19 109.60383 A20 111.03817 A21 102.4751 A22 110.68812 A23 110.69001 A24 110.11423 A25 110.09083 A26 110.28185 A27 111.00363 A28 109.63 A29 124.14577 A30 111.17352 A31 109.90286 D1 -19.82709 D2 -4.18148 D3 -90.55535 D4 148.88543 D5 78.05466 D6 -159.08379 D7 153.2721 D8 -84.18478 D9 -177.99321 D10 54.82777 D11 174.19919 D12 -66.57364 D13 -169.2436 D14 -7.94524 D15 -179.1292 D16 61.80483 D17 54.5458 D18 173.36511 D19 -66.32001 D20 179.62205 D21 -60.11914 D22 60.0437 D23 179.94895 D24 -62.54225 D25 -54.78918 D26 66.0395 D27 -173.61385 D28 172.28796 D29 -125.69831 D30 115.35465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 estimate D2E/DX2 ! ! R2 R(1,5) 1.5393 estimate D2E/DX2 ! ! R3 R(1,32) 1.0943 estimate D2E/DX2 ! ! R4 R(1,33) 1.0967 estimate D2E/DX2 ! ! R5 R(2,3) 1.4646 estimate D2E/DX2 ! ! R6 R(2,16) 1.3696 estimate D2E/DX2 ! ! R7 R(3,4) 1.5305 estimate D2E/DX2 ! ! R8 R(3,10) 1.0958 estimate D2E/DX2 ! ! R9 R(3,11) 1.4149 estimate D2E/DX2 ! ! R10 R(4,5) 1.5384 estimate D2E/DX2 ! ! R11 R(4,8) 1.0966 estimate D2E/DX2 ! ! R12 R(4,9) 1.0923 estimate D2E/DX2 ! ! R13 R(5,6) 1.0943 estimate D2E/DX2 ! ! R14 R(5,7) 1.0939 estimate D2E/DX2 ! ! R15 R(11,12) 1.4197 estimate D2E/DX2 ! ! R16 R(12,13) 1.0987 estimate D2E/DX2 ! ! R17 R(12,14) 1.0933 estimate D2E/DX2 ! ! R18 R(12,15) 1.0971 estimate D2E/DX2 ! ! R19 R(16,17) 1.3566 estimate D2E/DX2 ! ! R20 R(16,31) 1.2235 estimate D2E/DX2 ! ! R21 R(17,18) 1.4713 estimate D2E/DX2 ! ! R22 R(18,19) 1.5326 estimate D2E/DX2 ! ! R23 R(18,23) 1.5312 estimate D2E/DX2 ! ! R24 R(18,27) 1.5326 estimate D2E/DX2 ! ! R25 R(19,20) 1.0957 estimate D2E/DX2 ! ! R26 R(19,21) 1.0959 estimate D2E/DX2 ! ! R27 R(19,22) 1.0909 estimate D2E/DX2 ! ! R28 R(23,24) 1.0949 estimate D2E/DX2 ! ! R29 R(23,25) 1.0949 estimate D2E/DX2 ! ! R30 R(23,26) 1.0951 estimate D2E/DX2 ! ! R31 R(27,28) 1.0958 estimate D2E/DX2 ! ! R32 R(27,29) 1.0909 estimate D2E/DX2 ! ! R33 R(27,30) 1.096 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.3968 estimate D2E/DX2 ! ! A2 A(2,1,32) 111.1735 estimate D2E/DX2 ! ! A3 A(2,1,33) 109.9029 estimate D2E/DX2 ! ! A4 A(5,1,32) 112.9861 estimate D2E/DX2 ! ! A5 A(5,1,33) 111.8415 estimate D2E/DX2 ! ! A6 A(32,1,33) 107.5423 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.5578 estimate D2E/DX2 ! ! A8 A(1,2,16) 124.3031 estimate D2E/DX2 ! ! A9 A(3,2,16) 121.3922 estimate D2E/DX2 ! ! A10 A(2,3,4) 102.5026 estimate D2E/DX2 ! ! A11 A(2,3,10) 108.7145 estimate D2E/DX2 ! ! A12 A(2,3,11) 113.514 estimate D2E/DX2 ! ! A13 A(4,3,10) 115.0652 estimate D2E/DX2 ! ! A14 A(4,3,11) 106.9297 estimate D2E/DX2 ! ! A15 A(10,3,11) 110.047 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.8149 estimate D2E/DX2 ! ! A17 A(3,4,8) 109.3142 estimate D2E/DX2 ! ! A18 A(3,4,9) 111.2651 estimate D2E/DX2 ! ! A19 A(5,4,8) 110.7644 estimate D2E/DX2 ! ! A20 A(5,4,9) 113.8089 estimate D2E/DX2 ! ! A21 A(8,4,9) 108.7277 estimate D2E/DX2 ! ! A22 A(1,5,4) 103.4121 estimate D2E/DX2 ! ! A23 A(1,5,6) 110.2477 estimate D2E/DX2 ! ! A24 A(1,5,7) 112.0122 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4899 estimate D2E/DX2 ! ! A26 A(4,5,7) 113.4034 estimate D2E/DX2 ! ! A27 A(6,5,7) 108.2115 estimate D2E/DX2 ! ! A28 A(3,11,12) 114.8314 estimate D2E/DX2 ! ! A29 A(11,12,13) 111.5327 estimate D2E/DX2 ! ! A30 A(11,12,14) 106.3601 estimate D2E/DX2 ! ! A31 A(11,12,15) 111.8999 estimate D2E/DX2 ! ! A32 A(13,12,14) 109.5349 estimate D2E/DX2 ! ! A33 A(13,12,15) 108.2277 estimate D2E/DX2 ! ! A34 A(14,12,15) 109.2466 estimate D2E/DX2 ! ! A35 A(2,16,17) 110.002 estimate D2E/DX2 ! ! A36 A(2,16,31) 124.1458 estimate D2E/DX2 ! ! A37 A(17,16,31) 125.8517 estimate D2E/DX2 ! ! A38 A(16,17,18) 121.0284 estimate D2E/DX2 ! ! A39 A(17,18,19) 110.1007 estimate D2E/DX2 ! ! A40 A(17,18,23) 102.4751 estimate D2E/DX2 ! ! A41 A(17,18,27) 110.0908 estimate D2E/DX2 ! ! A42 A(19,18,23) 110.7104 estimate D2E/DX2 ! ! A43 A(19,18,27) 112.3054 estimate D2E/DX2 ! ! A44 A(23,18,27) 110.7302 estimate D2E/DX2 ! ! A45 A(18,19,20) 110.2781 estimate D2E/DX2 ! ! A46 A(18,19,21) 109.6038 estimate D2E/DX2 ! ! A47 A(18,19,22) 111.0382 estimate D2E/DX2 ! ! A48 A(20,19,21) 108.04 estimate D2E/DX2 ! ! A49 A(20,19,22) 108.9496 estimate D2E/DX2 ! ! A50 A(21,19,22) 108.8658 estimate D2E/DX2 ! ! A51 A(18,23,24) 110.6881 estimate D2E/DX2 ! ! A52 A(18,23,25) 110.69 estimate D2E/DX2 ! ! A53 A(18,23,26) 110.1142 estimate D2E/DX2 ! ! A54 A(24,23,25) 108.3563 estimate D2E/DX2 ! ! A55 A(24,23,26) 108.4716 estimate D2E/DX2 ! ! A56 A(25,23,26) 108.4492 estimate D2E/DX2 ! ! A57 A(18,27,28) 110.2819 estimate D2E/DX2 ! ! A58 A(18,27,29) 111.0036 estimate D2E/DX2 ! ! A59 A(18,27,30) 109.63 estimate D2E/DX2 ! ! A60 A(28,27,29) 108.9362 estimate D2E/DX2 ! ! A61 A(28,27,30) 108.0293 estimate D2E/DX2 ! ! A62 A(29,27,30) 108.8952 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -4.1815 estimate D2E/DX2 ! ! D2 D(5,1,2,16) -169.2436 estimate D2E/DX2 ! ! D3 D(32,1,2,3) -125.6983 estimate D2E/DX2 ! ! D4 D(32,1,2,16) 69.2396 estimate D2E/DX2 ! ! D5 D(33,1,2,3) 115.3547 estimate D2E/DX2 ! ! D6 D(33,1,2,16) -49.7075 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 26.4161 estimate D2E/DX2 ! ! D8 D(2,1,5,6) -90.5554 estimate D2E/DX2 ! ! D9 D(2,1,5,7) 148.8854 estimate D2E/DX2 ! ! D10 D(32,1,5,4) 146.7045 estimate D2E/DX2 ! ! D11 D(32,1,5,6) 29.733 estimate D2E/DX2 ! ! D12 D(32,1,5,7) -90.8262 estimate D2E/DX2 ! ! D13 D(33,1,5,4) -91.779 estimate D2E/DX2 ! ! D14 D(33,1,5,6) 151.2496 estimate D2E/DX2 ! ! D15 D(33,1,5,7) 30.6903 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -19.8271 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -142.0545 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 95.1189 estimate D2E/DX2 ! ! D19 D(16,2,3,4) 145.7279 estimate D2E/DX2 ! ! D20 D(16,2,3,10) 23.5004 estimate D2E/DX2 ! ! D21 D(16,2,3,11) -99.3262 estimate D2E/DX2 ! ! D22 D(1,2,16,17) -7.9452 estimate D2E/DX2 ! ! D23 D(1,2,16,31) 172.288 estimate D2E/DX2 ! ! D24 D(3,2,16,17) -171.7524 estimate D2E/DX2 ! ! D25 D(3,2,16,31) 8.4808 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 35.4634 estimate D2E/DX2 ! ! D27 D(2,3,4,8) -82.246 estimate D2E/DX2 ! ! D28 D(2,3,4,9) 157.6565 estimate D2E/DX2 ! ! D29 D(10,3,4,5) 153.2721 estimate D2E/DX2 ! ! D30 D(10,3,4,8) 35.5627 estimate D2E/DX2 ! ! D31 D(10,3,4,9) -84.5349 estimate D2E/DX2 ! ! D32 D(11,3,4,5) -84.1848 estimate D2E/DX2 ! ! D33 D(11,3,4,8) 158.1058 estimate D2E/DX2 ! ! D34 D(11,3,4,9) 38.0083 estimate D2E/DX2 ! ! D35 D(2,3,11,12) 69.7211 estimate D2E/DX2 ! ! D36 D(4,3,11,12) -177.9932 estimate D2E/DX2 ! ! D37 D(10,3,11,12) -52.3684 estimate D2E/DX2 ! ! D38 D(3,4,5,1) -38.6252 estimate D2E/DX2 ! ! D39 D(3,4,5,6) 78.8783 estimate D2E/DX2 ! ! D40 D(3,4,5,7) -160.163 estimate D2E/DX2 ! ! D41 D(8,4,5,1) 78.0547 estimate D2E/DX2 ! ! D42 D(8,4,5,6) -164.4418 estimate D2E/DX2 ! ! D43 D(8,4,5,7) -43.4831 estimate D2E/DX2 ! ! D44 D(9,4,5,1) -159.0838 estimate D2E/DX2 ! ! D45 D(9,4,5,6) -41.5803 estimate D2E/DX2 ! ! D46 D(9,4,5,7) 79.3785 estimate D2E/DX2 ! ! D47 D(3,11,12,13) 54.8278 estimate D2E/DX2 ! ! D48 D(3,11,12,14) 174.1992 estimate D2E/DX2 ! ! D49 D(3,11,12,15) -66.5736 estimate D2E/DX2 ! ! D50 D(2,16,17,18) -179.1292 estimate D2E/DX2 ! ! D51 D(31,16,17,18) 0.6327 estimate D2E/DX2 ! ! D52 D(16,17,18,19) 61.8048 estimate D2E/DX2 ! ! D53 D(16,17,18,23) 179.622 estimate D2E/DX2 ! ! D54 D(16,17,18,27) -62.5423 estimate D2E/DX2 ! ! D55 D(17,18,19,20) 54.5458 estimate D2E/DX2 ! ! D56 D(17,18,19,21) 173.3651 estimate D2E/DX2 ! ! D57 D(17,18,19,22) -66.32 estimate D2E/DX2 ! ! D58 D(23,18,19,20) -58.0531 estimate D2E/DX2 ! ! D59 D(23,18,19,21) 60.7662 estimate D2E/DX2 ! ! D60 D(23,18,19,22) -178.9189 estimate D2E/DX2 ! ! D61 D(27,18,19,20) 177.605 estimate D2E/DX2 ! ! D62 D(27,18,19,21) -63.5756 estimate D2E/DX2 ! ! D63 D(27,18,19,22) 56.7392 estimate D2E/DX2 ! ! D64 D(17,18,23,24) -60.1191 estimate D2E/DX2 ! ! D65 D(17,18,23,25) 60.0437 estimate D2E/DX2 ! ! D66 D(17,18,23,26) 179.949 estimate D2E/DX2 ! ! D67 D(19,18,23,24) 57.2642 estimate D2E/DX2 ! ! D68 D(19,18,23,25) 177.4271 estimate D2E/DX2 ! ! D69 D(19,18,23,26) -62.6677 estimate D2E/DX2 ! ! D70 D(27,18,23,24) -177.4999 estimate D2E/DX2 ! ! D71 D(27,18,23,25) -57.3371 estimate D2E/DX2 ! ! D72 D(27,18,23,26) 62.5682 estimate D2E/DX2 ! ! D73 D(17,18,27,28) -54.7892 estimate D2E/DX2 ! ! D74 D(17,18,27,29) 66.0395 estimate D2E/DX2 ! ! D75 D(17,18,27,30) -173.6139 estimate D2E/DX2 ! ! D76 D(19,18,27,28) -177.854 estimate D2E/DX2 ! ! D77 D(19,18,27,29) -57.0253 estimate D2E/DX2 ! ! D78 D(19,18,27,30) 63.3214 estimate D2E/DX2 ! ! D79 D(23,18,27,28) 57.8152 estimate D2E/DX2 ! ! D80 D(23,18,27,29) 178.6439 estimate D2E/DX2 ! ! D81 D(23,18,27,30) -61.0095 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= 186 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.473551 3 6 0 1.352577 0.000000 2.035405 4 6 0 2.197805 -0.506825 0.864381 5 6 0 1.493389 0.109182 -0.356636 6 1 0 1.783665 1.159785 -0.454064 7 1 0 1.728743 -0.399066 -1.296242 8 1 0 2.149701 -1.601808 0.829522 9 1 0 3.242194 -0.204852 0.969740 10 1 0 1.363296 -0.638168 2.926083 11 8 0 1.829503 1.292275 2.358870 12 6 0 1.184436 1.906405 3.464418 13 1 0 1.222439 1.268996 4.358515 14 1 0 1.723098 2.838202 3.656567 15 1 0 0.132882 2.134211 3.249806 16 6 0 -1.093141 -0.291636 2.245414 17 8 0 -2.196398 -0.403603 1.463998 18 6 0 -3.514157 -0.695261 2.049703 19 6 0 -3.924571 0.427659 3.008521 20 1 0 -3.886703 1.396180 2.497447 21 1 0 -4.953422 0.263259 3.348394 22 1 0 -3.266738 0.460036 3.878130 23 6 0 -4.425494 -0.716889 0.819410 24 1 0 -4.404786 0.249761 0.305666 25 1 0 -4.104005 -1.489584 0.113370 26 1 0 -5.457366 -0.928669 1.118781 27 6 0 -3.494232 -2.066320 2.734210 28 1 0 -3.160560 -2.837318 2.030648 29 1 0 -2.827574 -2.062602 3.597672 30 1 0 -4.505403 -2.326099 3.067641 31 8 0 -1.059854 -0.423392 3.461349 32 1 0 -0.595449 0.828707 -0.395263 33 1 0 -0.441590 -0.931890 -0.373356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473551 0.000000 3 C 2.443837 1.464631 0.000000 4 C 2.415445 2.336302 1.530549 0.000000 5 C 1.539260 2.364682 2.398669 1.538359 0.000000 6 H 2.175485 2.870934 2.779999 2.165040 1.094312 7 H 2.197282 3.289310 3.376482 2.213577 1.093877 8 H 2.806263 2.757132 2.157626 1.096593 2.182935 9 H 3.390307 3.287494 2.179051 1.092262 2.217253 10 H 3.290562 2.091813 1.095756 2.228065 3.369229 11 O 3.252895 2.408494 1.414943 2.367680 2.981049 12 C 4.127888 3.000137 2.388458 3.689281 4.233901 13 H 4.701208 3.380491 2.650307 4.039041 4.863253 14 H 4.939124 3.973665 3.289505 4.383019 4.858613 15 H 3.890212 2.779855 2.741766 4.114515 4.354095 16 C 2.514337 1.369591 2.471981 3.575456 3.690726 17 O 2.670272 2.233193 3.617268 4.436126 4.146347 18 C 4.127223 3.628310 4.916166 5.836695 5.613654 19 C 4.963502 4.235715 5.383135 6.553937 6.385922 20 H 4.826284 4.254896 5.441769 6.581001 6.224753 21 H 5.984768 5.302899 6.446617 7.609429 7.437229 22 H 5.091474 4.082305 4.994531 6.314962 6.380843 23 C 4.557451 4.530654 5.947998 6.626782 6.090867 24 H 4.422438 4.563823 6.016778 6.669243 5.936908 25 H 4.367444 4.572943 5.973890 6.422043 5.840186 26 H 5.647738 5.547174 6.933827 7.671005 7.181017 27 C 4.894409 4.250717 5.315032 6.190927 6.257996 28 H 4.707764 4.283675 5.330929 5.958477 6.003352 29 H 5.019238 4.094068 4.916164 5.928386 6.246913 30 H 5.926197 5.315121 6.386875 7.286777 7.324055 31 O 3.644652 2.292137 2.834149 4.166959 4.623819 32 H 1.094325 2.129268 3.223308 3.342547 2.209628 33 H 1.096729 2.115298 3.144771 2.946028 2.197330 6 7 8 9 10 6 H 0.000000 7 H 1.772653 0.000000 8 H 3.067242 2.478441 0.000000 9 H 2.452909 2.731836 1.778957 0.000000 10 H 3.851589 4.244850 2.437745 2.746872 0.000000 11 O 2.816425 4.028726 3.288943 2.483298 2.065355 12 C 4.033735 5.317457 4.492435 3.862020 2.607039 13 H 4.846423 5.917352 4.642749 4.211347 2.389347 14 H 4.440499 5.916946 5.280896 4.334383 3.570465 15 H 4.170520 5.443419 4.887041 4.509738 3.050377 16 C 4.203548 4.529668 3.773237 4.519957 2.572445 17 O 4.686582 4.798508 4.552672 5.464621 3.855403 18 C 6.146296 6.226642 5.864294 6.859672 4.955889 19 C 6.716357 7.153629 6.764876 7.477916 5.394842 20 H 6.396903 7.010578 6.943203 7.464474 5.646661 21 H 7.787862 8.164720 7.763862 8.546652 6.394673 22 H 6.690600 7.243412 6.548513 7.160099 4.852799 23 C 6.610393 6.515491 6.634483 7.686236 6.160710 24 H 6.300973 6.372383 6.831108 7.689212 6.397325 25 H 6.481187 6.098949 6.295578 7.506700 6.207063 26 H 7.698572 7.599538 7.642268 8.730892 7.062022 27 C 6.959098 6.804686 5.974746 7.208180 5.066755 28 H 6.826125 6.396761 5.582836 7.003618 5.109142 29 H 6.932811 6.890411 5.713864 6.870178 4.476989 30 H 8.006633 7.849936 7.058624 8.302177 6.108254 31 O 5.091415 5.514666 4.314675 4.976294 2.490842 32 H 2.402760 2.778679 3.865663 4.202260 4.125499 33 H 3.055058 2.417843 2.934365 3.987826 3.772291 11 12 13 14 15 11 O 0.000000 12 C 1.419684 0.000000 13 H 2.089892 1.098701 0.000000 14 H 2.021195 1.093309 1.790475 0.000000 15 H 2.093118 1.097141 1.779035 1.786014 0.000000 16 C 3.326183 3.391860 3.501811 4.440546 2.897701 17 O 4.459224 4.557177 4.781659 5.538873 3.880097 18 C 5.709692 5.553995 5.623545 6.518912 4.769387 19 C 5.854825 5.338210 5.387211 6.174695 4.408340 20 H 5.718829 5.187660 5.439033 5.907018 4.155454 21 H 6.931530 6.355053 6.338226 7.162488 5.420394 22 H 5.382606 4.698521 4.586709 5.532019 3.841233 23 C 6.747715 6.734171 6.954721 7.648092 5.900372 24 H 6.645965 6.630354 7.009286 7.448459 5.727962 25 H 6.927302 7.122490 7.348606 8.077073 6.396900 26 H 7.718088 7.592970 7.742442 8.496396 6.721115 27 C 6.305807 6.181075 6.000807 7.219807 5.573711 28 H 6.485522 6.590721 6.441387 7.661936 6.086806 29 H 5.871814 5.645086 5.299154 6.688047 5.147674 30 H 7.329804 7.102520 6.884711 8.112403 6.437487 31 O 3.536575 3.234935 2.979588 4.291962 2.829965 32 H 3.698721 4.384811 5.108520 5.082427 3.939713 33 H 4.191638 5.042657 5.477544 5.927879 4.781035 16 17 18 19 20 16 C 0.000000 17 O 1.356585 0.000000 18 C 2.462221 1.471259 0.000000 19 C 3.019390 2.462342 1.532554 0.000000 20 H 3.273566 2.676633 2.171035 1.095748 0.000000 21 H 4.052931 3.405413 2.162602 1.095936 1.773560 22 H 2.820514 2.778405 2.176942 1.090877 1.779610 23 C 3.649507 2.341476 1.531216 2.520540 2.751575 24 H 3.875916 2.577906 2.174386 2.750941 2.527170 25 H 3.878916 2.577307 2.174454 3.477055 3.749490 26 H 4.552096 3.320961 2.167293 2.785714 3.126120 27 C 3.025502 2.462202 1.532563 2.545657 3.492706 28 H 3.286464 2.678370 2.171129 3.492854 4.320613 29 H 2.823682 2.775468 2.176517 2.784224 3.780929 30 H 4.056924 3.405754 2.162961 2.814968 3.816186 31 O 1.223506 2.298159 2.844338 3.022573 3.497288 32 H 2.911364 2.745629 4.101121 4.778037 4.418387 33 H 2.773517 2.595054 3.920187 5.041490 5.052743 21 22 23 24 25 21 H 0.000000 22 H 1.778833 0.000000 23 C 2.763179 3.476153 0.000000 24 H 3.091825 3.755246 1.094886 0.000000 25 H 3.776155 4.321510 1.094945 1.775604 0.000000 26 H 2.577950 3.786999 1.095096 1.777015 1.776813 27 C 2.816628 2.782585 2.520847 3.477236 2.751954 28 H 3.816332 3.781139 2.750159 3.748829 2.526347 29 H 3.160855 2.575893 3.476066 4.321103 3.754729 30 H 2.642787 3.154954 2.765951 3.778053 3.096545 31 O 3.955265 2.413398 4.288766 4.647585 4.648933 32 H 5.772923 5.053078 4.305060 3.916316 4.235934 33 H 5.969626 5.290940 4.164181 4.190977 3.736469 26 27 28 29 30 26 H 0.000000 27 C 2.785274 0.000000 28 H 3.122461 1.095800 0.000000 29 H 3.787679 1.090878 1.779503 0.000000 30 H 2.580135 1.095960 1.773500 1.779178 0.000000 31 O 5.008097 3.025580 3.505269 2.414627 3.955642 32 H 5.386923 5.155359 5.089654 5.411616 6.101823 33 H 5.233019 4.501391 4.099108 4.768699 5.504439 31 32 33 31 O 0.000000 32 H 4.081284 0.000000 33 H 3.917369 1.767442 0.000000 Stoichiometry C10H19NO3 Framework group C1[X(C10H19NO3)] Deg. of freedom 93 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 1.077762 -1.663122 -0.520882 2 7 0 0.914947 -0.297870 0.009148 3 6 0 2.160113 0.244036 0.557823 4 6 0 2.988957 -1.018127 0.807910 5 6 0 2.585807 -1.928932 -0.364461 6 1 0 3.120572 -1.619641 -1.267724 7 1 0 2.799316 -2.986844 -0.186128 8 1 0 2.692579 -1.462844 1.765461 9 1 0 4.056678 -0.790502 0.842488 10 1 0 1.924179 0.829501 1.453505 11 8 0 2.884770 1.037088 -0.363048 12 6 0 2.281479 2.282087 -0.681672 13 1 0 2.071713 2.871436 0.221550 14 1 0 2.996780 2.818926 -1.310538 15 1 0 1.341669 2.152297 -1.232699 16 6 0 -0.294422 0.290371 0.268337 17 8 0 -1.300310 -0.493119 -0.194972 18 6 0 -2.706205 -0.080907 -0.060279 19 6 0 -2.948595 1.223130 -0.828040 20 1 0 -2.631094 1.114333 -1.871122 21 1 0 -4.018614 1.459981 -0.821918 22 1 0 -2.401391 2.051381 -0.375733 23 6 0 -3.456074 -1.243292 -0.716923 24 1 0 -3.155297 -1.355537 -1.763684 25 1 0 -3.246402 -2.182864 -0.195246 26 1 0 -4.535517 -1.061827 -0.683634 27 6 0 -3.080292 0.038154 1.421150 28 1 0 -2.858726 -0.898293 1.945318 29 1 0 -2.530520 0.850074 1.899220 30 1 0 -4.154613 0.233456 1.515059 31 8 0 -0.427133 1.367932 0.832444 32 1 0 0.737976 -1.727178 -1.559145 33 1 0 0.476280 -2.366353 0.067761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278397 0.4159141 0.3574558 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 248 symmetry adapted basis functions of A symmetry. 248 basis functions, 468 primitive gaussians, 248 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.8000549940 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 248 RedAO= T EigKep= 2.28D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -672.955684392 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0094 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17470 -19.14160 -19.10930 -14.35314 -10.32371 Alpha occ. eigenvalues -- -10.26308 -10.25376 -10.21948 -10.21460 -10.18953 Alpha occ. eigenvalues -- -10.18718 -10.17791 -10.17090 -10.17087 -1.08853 Alpha occ. eigenvalues -- -1.03233 -0.99746 -0.93172 -0.81116 -0.78214 Alpha occ. eigenvalues -- -0.73721 -0.69128 -0.68875 -0.67051 -0.64765 Alpha occ. eigenvalues -- -0.60168 -0.57371 -0.54692 -0.50940 -0.50241 Alpha occ. eigenvalues -- -0.46823 -0.45999 -0.45812 -0.45206 -0.44896 Alpha occ. eigenvalues -- -0.43327 -0.42319 -0.41143 -0.40683 -0.39826 Alpha occ. eigenvalues -- -0.39348 -0.38719 -0.37751 -0.36553 -0.35821 Alpha occ. eigenvalues -- -0.35513 -0.34648 -0.34537 -0.33943 -0.32859 Alpha occ. eigenvalues -- -0.31274 -0.28584 -0.26435 -0.25381 -0.23967 Alpha virt. eigenvalues -- 0.05037 0.08153 0.09808 0.10350 0.12183 Alpha virt. eigenvalues -- 0.12687 0.14246 0.14586 0.15146 0.15542 Alpha virt. eigenvalues -- 0.15631 0.16209 0.16392 0.16661 0.17640 Alpha virt. eigenvalues -- 0.18005 0.18395 0.18989 0.19545 0.19904 Alpha virt. eigenvalues -- 0.20315 0.20846 0.21385 0.21933 0.23240 Alpha virt. eigenvalues -- 0.23361 0.24790 0.26146 0.26982 0.27571 Alpha virt. eigenvalues -- 0.28447 0.30970 0.38939 0.41223 0.48449 Alpha virt. eigenvalues -- 0.49581 0.50550 0.51267 0.51429 0.52522 Alpha virt. eigenvalues -- 0.53570 0.54343 0.54802 0.55979 0.56722 Alpha virt. eigenvalues -- 0.58633 0.59635 0.62067 0.62638 0.64265 Alpha virt. eigenvalues -- 0.64822 0.65705 0.66916 0.68082 0.71260 Alpha virt. eigenvalues -- 0.71979 0.72209 0.73725 0.76249 0.77922 Alpha virt. eigenvalues -- 0.80016 0.81497 0.82204 0.82850 0.83759 Alpha virt. eigenvalues -- 0.84429 0.86077 0.86121 0.87074 0.88404 Alpha virt. eigenvalues -- 0.88671 0.88978 0.89336 0.89598 0.90502 Alpha virt. eigenvalues -- 0.91379 0.92038 0.93538 0.93803 0.93975 Alpha virt. eigenvalues -- 0.95155 0.95817 0.97032 0.97858 0.99281 Alpha virt. eigenvalues -- 0.99509 1.03018 1.04841 1.07855 1.11620 Alpha virt. eigenvalues -- 1.12716 1.12921 1.15312 1.16868 1.21902 Alpha virt. eigenvalues -- 1.23094 1.26463 1.30748 1.33492 1.34789 Alpha virt. eigenvalues -- 1.36788 1.41602 1.43252 1.44560 1.47568 Alpha virt. eigenvalues -- 1.50026 1.52169 1.53007 1.54427 1.55771 Alpha virt. eigenvalues -- 1.61873 1.67646 1.70126 1.70350 1.72442 Alpha virt. eigenvalues -- 1.75913 1.76613 1.77734 1.80204 1.80384 Alpha virt. eigenvalues -- 1.81897 1.83272 1.84034 1.85322 1.86478 Alpha virt. eigenvalues -- 1.86571 1.88837 1.92795 1.93505 1.95936 Alpha virt. eigenvalues -- 1.98412 1.99572 2.00496 2.03555 2.04210 Alpha virt. eigenvalues -- 2.07003 2.08134 2.09357 2.09509 2.10763 Alpha virt. eigenvalues -- 2.14106 2.14623 2.15809 2.17236 2.19851 Alpha virt. eigenvalues -- 2.21869 2.22243 2.23435 2.23650 2.26119 Alpha virt. eigenvalues -- 2.26760 2.27287 2.30456 2.31920 2.34427 Alpha virt. eigenvalues -- 2.36085 2.38989 2.42068 2.45483 2.51499 Alpha virt. eigenvalues -- 2.52274 2.54285 2.57301 2.58996 2.59934 Alpha virt. eigenvalues -- 2.61614 2.67536 2.69831 2.71298 2.76618 Alpha virt. eigenvalues -- 2.78019 2.80259 2.87726 2.89552 2.90479 Alpha virt. eigenvalues -- 2.99635 3.02331 3.21289 3.25368 3.90354 Alpha virt. eigenvalues -- 4.04445 4.14392 4.19452 4.22069 4.26400 Alpha virt. eigenvalues -- 4.30727 4.30946 4.35578 4.40993 4.49482 Alpha virt. eigenvalues -- 4.58645 4.62077 4.73264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896597 0.275001 -0.054080 -0.068361 0.357429 -0.028750 2 N 0.275001 7.139386 0.255077 -0.044299 -0.060628 -0.000873 3 C -0.054080 0.255077 4.682719 0.362910 -0.039787 -0.001778 4 C -0.068361 -0.044299 0.362910 5.118712 0.354922 -0.038450 5 C 0.357429 -0.060628 -0.039787 0.354922 5.071789 0.374859 6 H -0.028750 -0.000873 -0.001778 -0.038450 0.374859 0.559710 7 H -0.030247 0.002986 0.004948 -0.028751 0.371456 -0.033558 8 H 0.001839 -0.000674 -0.030257 0.361370 -0.038484 0.005229 9 H 0.004546 0.004516 -0.027139 0.364942 -0.026801 -0.005040 10 H 0.006058 -0.066116 0.383795 -0.044865 0.005666 0.000195 11 O 0.002868 -0.068157 0.243444 -0.054817 -0.001548 0.005519 12 C -0.000003 -0.003742 -0.034506 0.006376 -0.000118 -0.000193 13 H 0.000017 -0.001690 -0.008247 -0.000208 0.000031 0.000014 14 H 0.000019 -0.000337 0.005824 -0.000255 0.000009 -0.000006 15 H -0.000031 0.009506 -0.007782 0.000104 -0.000106 0.000033 16 C -0.028228 0.322148 -0.020545 0.005868 0.003757 -0.000189 17 O 0.003930 -0.105685 0.002012 -0.000101 0.000536 -0.000006 18 C -0.000207 0.004959 -0.000060 0.000003 -0.000007 0.000000 19 C 0.000054 -0.000570 0.000006 -0.000000 0.000001 -0.000000 20 H -0.000002 -0.000049 -0.000001 -0.000000 0.000000 -0.000000 21 H -0.000001 0.000006 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000013 0.000096 0.000000 -0.000000 0.000000 -0.000000 23 C -0.000116 -0.000193 0.000001 -0.000000 -0.000000 -0.000000 24 H 0.000026 -0.000017 0.000000 -0.000000 0.000000 -0.000000 25 H 0.000016 -0.000019 -0.000000 0.000000 0.000001 0.000000 26 H 0.000002 0.000003 -0.000000 0.000000 0.000000 -0.000000 27 C 0.000056 -0.000581 0.000014 -0.000000 0.000001 -0.000000 28 H -0.000006 -0.000047 -0.000002 0.000000 0.000000 -0.000000 29 H -0.000015 0.000081 -0.000002 -0.000000 0.000000 0.000000 30 H -0.000001 0.000006 -0.000000 0.000000 -0.000000 0.000000 31 O 0.002508 -0.089080 0.000295 0.000408 -0.000098 0.000001 32 H 0.378674 -0.039862 0.002601 0.005215 -0.031018 -0.007696 33 H 0.376742 -0.046946 0.001260 -0.001291 -0.031803 0.004723 7 8 9 10 11 12 1 C -0.030247 0.001839 0.004546 0.006058 0.002868 -0.000003 2 N 0.002986 -0.000674 0.004516 -0.066116 -0.068157 -0.003742 3 C 0.004948 -0.030257 -0.027139 0.383795 0.243444 -0.034506 4 C -0.028751 0.361370 0.364942 -0.044865 -0.054817 0.006376 5 C 0.371456 -0.038484 -0.026801 0.005666 -0.001548 -0.000118 6 H -0.033558 0.005229 -0.005040 0.000195 0.005519 -0.000193 7 H 0.576087 -0.006058 0.000217 -0.000083 0.000069 0.000005 8 H -0.006058 0.589253 -0.029722 -0.001640 0.003202 -0.000210 9 H 0.000217 -0.029722 0.549596 0.000309 0.002780 -0.000138 10 H -0.000083 -0.001640 0.000309 0.599350 -0.046440 -0.005646 11 O 0.000069 0.003202 0.002780 -0.046440 8.249306 0.246800 12 C 0.000005 -0.000210 -0.000138 -0.005646 0.246800 4.881472 13 H 0.000000 0.000014 -0.000013 0.012430 -0.035624 0.366058 14 H -0.000000 0.000004 -0.000028 -0.000077 -0.034110 0.375882 15 H -0.000002 0.000008 0.000030 -0.001363 -0.037518 0.366769 16 C -0.000053 -0.000359 -0.000095 -0.002947 -0.000378 0.001201 17 O 0.000000 -0.000002 0.000001 0.000175 -0.000016 -0.000004 18 C 0.000000 -0.000000 -0.000000 0.000002 0.000001 -0.000000 19 C -0.000000 0.000000 0.000000 0.000002 -0.000000 -0.000008 20 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000002 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000005 0.000000 -0.000002 23 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 H 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H -0.000000 -0.000000 -0.000000 -0.000001 0.000504 -0.024672 25 H -0.000000 -0.000000 0.000000 0.000017 0.000410 -0.024623 26 H -0.000000 -0.000000 -0.000000 -0.000033 0.003539 -0.029849 27 C -0.000000 -0.000000 -0.000000 -0.005005 -0.042853 0.380296 28 H -0.000000 0.000000 0.000000 0.000415 0.000312 -0.027392 29 H 0.000000 -0.000000 0.000001 0.001479 -0.003620 -0.023381 30 H 0.000000 -0.000000 0.000000 0.000299 0.002906 -0.026475 31 O 0.001117 0.000166 0.000424 0.516067 -0.069348 0.002624 32 H -0.000003 -0.000001 -0.000012 -0.001368 0.002333 -0.000017 33 H 0.000000 -0.000000 0.000015 -0.003405 0.004434 -0.000081 19 20 21 22 23 24 1 C 0.000054 -0.000002 -0.000001 -0.000013 -0.000116 0.000026 2 N -0.000570 -0.000049 0.000006 0.000096 -0.000193 -0.000017 3 C 0.000006 -0.000001 -0.000000 0.000000 0.000001 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 6 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 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-0.000058 23 C -0.066812 -0.006087 -0.002918 0.004901 5.149866 0.363116 24 H -0.006218 0.004603 0.000176 -0.000058 0.363116 0.561229 25 H 0.005883 -0.000072 -0.000059 -0.000178 0.362741 -0.029089 26 H -0.001409 0.000200 0.001970 -0.000010 0.360674 -0.027089 27 C -0.066150 0.005646 -0.001618 -0.005730 -0.066766 0.005871 28 H 0.005680 -0.000198 -0.000068 -0.000005 -0.006170 -0.000073 29 H -0.005682 -0.000005 0.000203 0.002978 0.004898 -0.000177 30 H -0.001606 -0.000065 0.001309 0.000207 -0.002889 -0.000060 31 O -0.008685 -0.000009 0.000244 0.014011 0.000241 0.000002 32 H -0.000011 0.000016 0.000001 0.000003 0.000022 0.000102 33 H 0.000020 -0.000002 -0.000000 -0.000002 0.000011 -0.000027 25 26 27 28 29 30 1 C 0.000016 0.000002 0.000056 -0.000006 -0.000015 -0.000001 2 N -0.000019 0.000003 -0.000581 -0.000047 0.000081 0.000006 3 C -0.000000 -0.000000 0.000014 -0.000002 -0.000002 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C 0.000001 0.000000 0.000001 0.000000 0.000000 -0.000000 6 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000001 -0.000001 0.000007 0.000000 11 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000000 16 C 0.000017 -0.000033 -0.005005 0.000415 0.001479 0.000299 17 O 0.000410 0.003539 -0.042853 0.000312 -0.003620 0.002906 18 C -0.024623 -0.029849 0.380296 -0.027392 -0.023381 -0.026475 19 C 0.005883 -0.001409 -0.066150 0.005680 -0.005682 -0.001606 20 H -0.000072 0.000200 0.005646 -0.000198 -0.000005 -0.000065 21 H -0.000059 0.001970 -0.001618 -0.000068 0.000203 0.001309 22 H -0.000178 -0.000010 -0.005730 -0.000005 0.002978 0.000207 23 C 0.362741 0.360674 -0.066766 -0.006170 0.004898 -0.002889 24 H -0.029089 -0.027089 0.005871 -0.000073 -0.000177 -0.000060 25 H 0.562778 -0.027181 -0.006263 0.004649 -0.000057 0.000187 26 H -0.027181 0.573483 -0.001377 0.000201 -0.000008 0.001957 27 C -0.006263 -0.001377 5.199486 0.360724 0.364695 0.354213 28 H 0.004649 0.000201 0.360724 0.573585 -0.026973 -0.028010 29 H -0.000057 -0.000008 0.364695 -0.026973 0.506724 -0.024144 30 H 0.000187 0.001957 0.354213 -0.028010 -0.024144 0.581607 31 O 0.000003 0.000010 -0.008920 0.000012 0.013884 0.000246 32 H -0.000021 -0.000000 0.000009 -0.000002 -0.000001 -0.000000 33 H 0.000211 -0.000000 -0.000032 0.000060 0.000005 0.000001 31 32 33 1 C 0.002508 0.378674 0.376742 2 N -0.089080 -0.039862 -0.046946 3 C 0.000295 0.002601 0.001260 4 C 0.000408 0.005215 -0.001291 5 C -0.000098 -0.031018 -0.031803 6 H 0.000001 -0.007696 0.004723 7 H 0.000001 0.002025 -0.005437 8 H 0.000013 -0.000079 0.001982 9 H -0.000003 -0.000087 -0.000168 10 H 0.010334 -0.000258 0.000015 11 O -0.000219 0.000226 -0.000137 12 C 0.000799 -0.000024 0.000004 13 H 0.001117 -0.000003 0.000000 14 H 0.000166 -0.000001 -0.000000 15 H 0.000424 -0.000012 0.000015 16 C 0.516067 -0.001368 -0.003405 17 O -0.069348 0.002333 0.004434 18 C 0.002624 -0.000017 -0.000081 19 C -0.008685 -0.000011 0.000020 20 H -0.000009 0.000016 -0.000002 21 H 0.000244 0.000001 -0.000000 22 H 0.014011 0.000003 -0.000002 23 C 0.000241 0.000022 0.000011 24 H 0.000002 0.000102 -0.000027 25 H 0.000003 -0.000021 0.000211 26 H 0.000010 -0.000000 -0.000000 27 C -0.008920 0.000009 -0.000032 28 H 0.000012 -0.000002 0.000060 29 H 0.013884 -0.000001 0.000005 30 H 0.000246 -0.000000 0.000001 31 O 8.155354 -0.000018 0.000081 32 H -0.000018 0.578679 -0.047046 33 H 0.000081 -0.047046 0.595302 Mulliken charges: 1 1 C -0.096318 2 N -0.484203 3 C 0.279280 4 C -0.299431 5 C -0.310058 6 H 0.166256 7 H 0.146393 8 H 0.144573 9 H 0.162300 10 H 0.151104 11 O -0.475251 12 C -0.200769 13 H 0.145585 14 H 0.148550 15 H 0.145805 16 C 0.805781 17 O -0.528400 18 C 0.320847 19 C -0.467105 20 H 0.145057 21 H 0.140540 22 H 0.188518 23 C -0.450171 24 H 0.151851 25 H 0.150667 26 H 0.144919 27 C -0.465715 28 H 0.143307 29 H 0.189110 30 H 0.140312 31 O -0.542463 32 H 0.157619 33 H 0.151511 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212813 2 N -0.484203 3 C 0.430384 4 C 0.007441 5 C 0.002591 11 O -0.475251 12 C 0.239170 16 C 0.805781 17 O -0.528400 18 C 0.320847 19 C 0.007010 23 C -0.002733 27 C 0.007014 31 O -0.542463 Electronic spatial extent (au): = 3352.1364 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6960 Y= -1.8855 Z= -0.4380 Tot= 2.0570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2033 YY= -83.6643 ZZ= -84.8094 XY= -1.2267 XZ= 2.0083 YZ= -2.6497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0224 YY= -0.4386 ZZ= -1.5838 XY= -1.2267 XZ= 2.0083 YZ= -2.6497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5778 YYY= 5.4866 ZZZ= -1.6257 XYY= 14.1611 XXY= -2.2038 XXZ= 5.3430 XZZ= 5.3682 YZZ= 0.4653 YYZ= -5.0022 XYZ= 0.0457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3055.7124 YYYY= -914.3896 ZZZZ= -399.6616 XXXY= -19.3459 XXXZ= 8.6998 YYYX= 29.3737 YYYZ= -10.9603 ZZZX= -1.5052 ZZZY= 2.4029 XXYY= -656.1097 XXZZ= -581.8711 YYZZ= -222.0680 XXYZ= -3.0510 YYXZ= -10.8951 ZZXY= 8.3989 N-N= 1.011800054994D+03 E-N=-3.591353251374D+03 KE= 6.667132775687D+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 -0.000010749 -0.000003126 0.000005884 2 7 0.000001461 -0.000000528 -0.000008552 3 6 0.000003547 0.000018944 0.000006198 4 6 0.000007357 -0.000000540 0.000000796 5 6 -0.000000528 0.000000991 -0.000005523 6 1 -0.000000198 -0.000002152 -0.000002124 7 1 0.000001065 0.000001336 0.000002524 8 1 -0.000002194 0.000000134 0.000001673 9 1 -0.000002364 -0.000003983 -0.000001293 10 1 0.000000409 -0.000000124 -0.000004248 11 8 -0.000001220 -0.000015533 -0.000000864 12 6 -0.000006366 -0.000004322 0.000005062 13 1 0.000003725 0.000003471 -0.000003664 14 1 -0.000001880 0.000001002 -0.000001584 15 1 0.000003114 0.000001754 -0.000002225 16 6 -0.000013654 -0.000004878 -0.000010368 17 8 0.000023939 0.000010259 -0.000006244 18 6 -0.000028280 -0.000009570 0.000019561 19 6 0.000007921 -0.000006268 -0.000008035 20 1 0.000000075 0.000000694 0.000001582 21 1 0.000000085 0.000000804 -0.000000116 22 1 -0.000002699 0.000002566 -0.000001171 23 6 0.000007315 0.000004604 0.000005009 24 1 -0.000003318 -0.000002493 -0.000002501 25 1 -0.000001395 0.000001350 0.000000627 26 1 0.000001088 -0.000000028 -0.000000563 27 6 0.000005821 0.000008227 -0.000011066 28 1 -0.000001041 0.000000454 0.000003600 29 1 -0.000003679 -0.000002224 0.000002838 30 1 0.000001436 -0.000001202 0.000003753 31 8 0.000001614 0.000000685 0.000010135 32 1 0.000005346 -0.000001559 0.000000818 33 1 0.000004247 0.000001255 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028280 RMS 0.000006556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020030 RMS 0.000002921 Search for a local minimum. Step number 1 out of a maximum of 186 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 --- 0.00335 0.00335 0.00353 0.00448 0.00665 Eigenvalues --- 0.00749 0.01142 0.01431 0.01494 0.02094 Eigenvalues --- 0.02153 0.02266 0.02630 0.03054 0.04136 Eigenvalues --- 0.04605 0.05072 0.05230 0.05539 0.05542 Eigenvalues --- 0.05577 0.05608 0.05637 0.05678 0.05716 Eigenvalues --- 0.05718 0.05950 0.06308 0.06748 0.06775 Eigenvalues --- 0.06875 0.07014 0.07425 0.08296 0.09282 Eigenvalues --- 0.10027 0.10563 0.10605 0.13187 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16594 0.20108 0.20991 Eigenvalues --- 0.23609 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27090 0.27519 0.28340 0.29188 0.29189 Eigenvalues --- 0.29311 0.33826 0.33919 0.34000 0.34046 Eigenvalues --- 0.34062 0.34133 0.34136 0.34151 0.34156 Eigenvalues --- 0.34157 0.34230 0.34247 0.34254 0.34318 Eigenvalues --- 0.34319 0.34368 0.34433 0.34553 0.34711 Eigenvalues --- 0.34711 0.35193 0.35590 0.42508 0.43231 Eigenvalues --- 0.51055 0.53644 0.93847 RFO step: Lambda= 0.00000000D+00 EMin= 3.35205180D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78461 -0.00000 0.00000 -0.00001 -0.00001 2.78460 R2 2.90878 0.00000 0.00000 0.00001 0.00001 2.90879 R3 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06796 R4 2.07252 -0.00000 0.00000 -0.00001 -0.00001 2.07251 R5 2.76775 0.00000 0.00000 0.00001 0.00001 2.76776 R6 2.58815 0.00001 0.00000 0.00001 0.00001 2.58816 R7 2.89232 0.00000 0.00000 0.00000 0.00000 2.89232 R8 2.07068 -0.00000 0.00000 -0.00001 -0.00001 2.07067 R9 2.67385 -0.00001 0.00000 -0.00003 -0.00003 2.67382 R10 2.90708 0.00000 0.00000 0.00001 0.00001 2.90709 R11 2.07226 -0.00000 0.00000 -0.00000 -0.00000 2.07226 R12 2.06408 -0.00000 0.00000 -0.00001 -0.00001 2.06407 R13 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 R14 2.06713 -0.00000 0.00000 -0.00001 -0.00001 2.06712 R15 2.68281 0.00000 0.00000 0.00000 0.00000 2.68282 R16 2.07624 -0.00000 0.00000 -0.00001 -0.00001 2.07623 R17 2.06605 -0.00000 0.00000 -0.00000 -0.00000 2.06605 R18 2.07330 -0.00000 0.00000 -0.00001 -0.00001 2.07329 R19 2.56357 -0.00001 0.00000 -0.00002 -0.00002 2.56356 R20 2.31209 0.00001 0.00000 0.00001 0.00001 2.31210 R21 2.78028 0.00002 0.00000 0.00006 0.00006 2.78033 R22 2.89611 -0.00001 0.00000 -0.00003 -0.00003 2.89608 R23 2.89358 -0.00000 0.00000 -0.00001 -0.00001 2.89357 R24 2.89612 -0.00000 0.00000 -0.00002 -0.00002 2.89611 R25 2.07066 -0.00000 0.00000 -0.00000 -0.00000 2.07066 R26 2.07102 -0.00000 0.00000 -0.00000 -0.00000 2.07102 R27 2.06146 -0.00000 0.00000 -0.00001 -0.00001 2.06145 R28 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 R29 2.06915 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R30 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 R31 2.07076 -0.00000 0.00000 -0.00001 -0.00001 2.07075 R32 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R33 2.07106 -0.00000 0.00000 -0.00000 -0.00000 2.07106 A1 1.80461 0.00000 0.00000 0.00000 0.00000 1.80462 A2 1.94034 0.00000 0.00000 0.00001 0.00001 1.94035 A3 1.91817 0.00000 0.00000 0.00002 0.00002 1.91819 A4 1.97198 -0.00000 0.00000 -0.00003 -0.00003 1.97195 A5 1.95200 -0.00000 0.00000 -0.00002 -0.00002 1.95198 A6 1.87697 0.00000 0.00000 0.00002 0.00002 1.87699 A7 1.96450 -0.00000 0.00000 -0.00000 -0.00000 1.96450 A8 2.16950 0.00000 0.00000 0.00001 0.00001 2.16951 A9 2.11869 -0.00000 0.00000 -0.00001 -0.00001 2.11868 A10 1.78901 -0.00000 0.00000 -0.00001 -0.00001 1.78900 A11 1.89743 -0.00000 0.00000 -0.00001 -0.00001 1.89741 A12 1.98119 0.00000 0.00000 0.00001 0.00001 1.98120 A13 2.00827 -0.00000 0.00000 -0.00003 -0.00003 2.00824 A14 1.86628 0.00000 0.00000 0.00003 0.00003 1.86630 A15 1.92068 0.00000 0.00000 0.00001 0.00001 1.92069 A16 1.79446 -0.00000 0.00000 -0.00001 -0.00001 1.79445 A17 1.90789 -0.00000 0.00000 -0.00003 -0.00003 1.90786 A18 1.94194 0.00000 0.00000 0.00003 0.00003 1.94197 A19 1.93320 0.00000 0.00000 -0.00001 -0.00001 1.93320 A20 1.98634 0.00000 0.00000 0.00002 0.00002 1.98636 A21 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A22 1.80488 -0.00000 0.00000 -0.00001 -0.00001 1.80487 A23 1.92419 0.00000 0.00000 0.00001 0.00001 1.92419 A24 1.95498 0.00000 0.00000 0.00001 0.00001 1.95499 A25 1.91096 0.00000 0.00000 0.00001 0.00001 1.91097 A26 1.97926 -0.00000 0.00000 -0.00001 -0.00001 1.97925 A27 1.88865 -0.00000 0.00000 -0.00001 -0.00001 1.88863 A28 2.00419 -0.00000 0.00000 -0.00001 -0.00001 2.00418 A29 1.94661 -0.00000 0.00000 -0.00000 -0.00000 1.94661 A30 1.85633 0.00000 0.00000 -0.00000 -0.00000 1.85633 A31 1.95302 -0.00000 0.00000 -0.00001 -0.00001 1.95301 A32 1.91175 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A33 1.88893 0.00000 0.00000 0.00003 0.00003 1.88896 A34 1.90671 -0.00000 0.00000 -0.00002 -0.00002 1.90669 A35 1.91990 0.00000 0.00000 0.00001 0.00001 1.91991 A36 2.16675 -0.00000 0.00000 -0.00001 -0.00001 2.16674 A37 2.19653 0.00000 0.00000 0.00000 0.00000 2.19653 A38 2.11234 -0.00001 0.00000 -0.00003 -0.00003 2.11232 A39 1.92162 -0.00000 0.00000 -0.00001 -0.00001 1.92161 A40 1.78853 0.00000 0.00000 -0.00001 -0.00001 1.78852 A41 1.92145 -0.00000 0.00000 -0.00001 -0.00001 1.92143 A42 1.93226 -0.00000 0.00000 -0.00000 -0.00000 1.93226 A43 1.96010 0.00000 0.00000 0.00002 0.00002 1.96012 A44 1.93261 0.00000 0.00000 0.00001 0.00001 1.93262 A45 1.92472 0.00000 0.00000 0.00001 0.00001 1.92473 A46 1.91295 -0.00000 0.00000 -0.00001 -0.00001 1.91294 A47 1.93798 0.00000 0.00000 0.00002 0.00002 1.93800 A48 1.88565 -0.00000 0.00000 -0.00001 -0.00001 1.88565 A49 1.90153 -0.00000 0.00000 -0.00001 -0.00001 1.90152 A50 1.90007 -0.00000 0.00000 -0.00001 -0.00001 1.90006 A51 1.93187 0.00001 0.00000 0.00005 0.00005 1.93192 A52 1.93191 0.00000 0.00000 0.00000 0.00000 1.93191 A53 1.92186 -0.00000 0.00000 -0.00001 -0.00001 1.92185 A54 1.89117 -0.00000 0.00000 -0.00001 -0.00001 1.89116 A55 1.89319 -0.00000 0.00000 -0.00001 -0.00001 1.89317 A56 1.89280 -0.00000 0.00000 -0.00001 -0.00001 1.89278 A57 1.92478 0.00000 0.00000 0.00002 0.00002 1.92480 A58 1.93738 0.00000 0.00000 0.00002 0.00002 1.93740 A59 1.91340 0.00000 0.00000 0.00001 0.00001 1.91342 A60 1.90130 -0.00000 0.00000 -0.00000 -0.00000 1.90129 A61 1.88547 -0.00000 0.00000 -0.00001 -0.00001 1.88546 A62 1.90058 -0.00001 0.00000 -0.00005 -0.00005 1.90053 D1 -0.07298 0.00000 0.00000 0.00001 0.00001 -0.07297 D2 -2.95386 0.00000 0.00000 0.00003 0.00003 -2.95383 D3 -2.19385 0.00000 0.00000 0.00004 0.00004 -2.19381 D4 1.20846 0.00000 0.00000 0.00006 0.00006 1.20851 D5 2.01332 -0.00000 0.00000 -0.00001 -0.00001 2.01331 D6 -0.86756 -0.00000 0.00000 0.00001 0.00001 -0.86755 D7 0.46105 0.00000 0.00000 0.00001 0.00001 0.46106 D8 -1.58049 -0.00000 0.00000 -0.00000 -0.00000 -1.58049 D9 2.59854 -0.00000 0.00000 0.00000 0.00000 2.59854 D10 2.56048 0.00000 0.00000 0.00001 0.00001 2.56048 D11 0.51894 -0.00000 0.00000 -0.00001 -0.00001 0.51893 D12 -1.58522 0.00000 0.00000 -0.00000 -0.00000 -1.58522 D13 -1.60185 -0.00000 0.00000 0.00000 0.00000 -1.60184 D14 2.63980 -0.00000 0.00000 -0.00001 -0.00001 2.63979 D15 0.53565 -0.00000 0.00000 -0.00001 -0.00001 0.53564 D16 -0.34605 -0.00000 0.00000 -0.00003 -0.00003 -0.34608 D17 -2.47932 0.00000 0.00000 0.00001 0.00001 -2.47931 D18 1.66014 0.00000 0.00000 0.00000 0.00000 1.66014 D19 2.54343 -0.00000 0.00000 -0.00004 -0.00004 2.54339 D20 0.41016 0.00000 0.00000 -0.00000 -0.00000 0.41016 D21 -1.73357 0.00000 0.00000 -0.00001 -0.00001 -1.73358 D22 -0.13867 -0.00000 0.00000 -0.00004 -0.00004 -0.13871 D23 3.00699 -0.00000 0.00000 -0.00003 -0.00003 3.00696 D24 -2.99764 -0.00000 0.00000 -0.00002 -0.00002 -2.99766 D25 0.14802 -0.00000 0.00000 -0.00001 -0.00001 0.14801 D26 0.61895 0.00000 0.00000 0.00004 0.00004 0.61899 D27 -1.43546 0.00000 0.00000 0.00007 0.00007 -1.43540 D28 2.75162 0.00000 0.00000 0.00007 0.00007 2.75170 D29 2.67510 -0.00000 0.00000 0.00000 0.00000 2.67511 D30 0.62069 -0.00000 0.00000 0.00003 0.00003 0.62072 D31 -1.47541 -0.00000 0.00000 0.00004 0.00004 -1.47538 D32 -1.46930 -0.00000 0.00000 0.00002 0.00002 -1.46928 D33 2.75947 0.00000 0.00000 0.00005 0.00005 2.75951 D34 0.66337 0.00000 0.00000 0.00005 0.00005 0.66342 D35 1.21686 -0.00000 0.00000 -0.00007 -0.00007 1.21680 D36 -3.10657 -0.00000 0.00000 -0.00005 -0.00005 -3.10662 D37 -0.91400 -0.00000 0.00000 -0.00006 -0.00006 -0.91406 D38 -0.67414 0.00000 0.00000 -0.00003 -0.00003 -0.67417 D39 1.37669 0.00000 0.00000 -0.00002 -0.00002 1.37667 D40 -2.79537 0.00000 0.00000 -0.00003 -0.00003 -2.79540 D41 1.36231 -0.00000 0.00000 -0.00008 -0.00008 1.36223 D42 -2.87005 -0.00000 0.00000 -0.00007 -0.00007 -2.87012 D43 -0.75892 -0.00000 0.00000 -0.00008 -0.00008 -0.75900 D44 -2.77654 -0.00000 0.00000 -0.00007 -0.00007 -2.77661 D45 -0.72571 -0.00000 0.00000 -0.00006 -0.00006 -0.72578 D46 1.38542 -0.00000 0.00000 -0.00007 -0.00007 1.38534 D47 0.95693 0.00000 0.00000 0.00015 0.00015 0.95708 D48 3.04035 0.00000 0.00000 0.00014 0.00014 3.04049 D49 -1.16193 -0.00000 0.00000 0.00011 0.00011 -1.16182 D50 -3.12639 -0.00000 0.00000 -0.00012 -0.00012 -3.12652 D51 0.01104 -0.00000 0.00000 -0.00013 -0.00013 0.01091 D52 1.07870 0.00000 0.00000 0.00007 0.00007 1.07877 D53 3.13500 -0.00000 0.00000 0.00006 0.00006 3.13505 D54 -1.09157 -0.00000 0.00000 0.00006 0.00006 -1.09151 D55 0.95200 -0.00000 0.00000 -0.00004 -0.00004 0.95196 D56 3.02579 -0.00000 0.00000 -0.00005 -0.00005 3.02574 D57 -1.15750 -0.00000 0.00000 -0.00005 -0.00005 -1.15755 D58 -1.01322 0.00000 0.00000 -0.00002 -0.00002 -1.01324 D59 1.06057 0.00000 0.00000 -0.00003 -0.00003 1.06054 D60 -3.12272 0.00000 0.00000 -0.00003 -0.00003 -3.12275 D61 3.09979 -0.00000 0.00000 -0.00005 -0.00005 3.09974 D62 -1.10960 -0.00000 0.00000 -0.00006 -0.00006 -1.10966 D63 0.99029 -0.00000 0.00000 -0.00006 -0.00006 0.99023 D64 -1.04928 -0.00000 0.00000 -0.00006 -0.00006 -1.04934 D65 1.04796 0.00000 0.00000 -0.00004 -0.00004 1.04792 D66 3.14070 -0.00000 0.00000 -0.00007 -0.00007 3.14064 D67 0.99945 -0.00000 0.00000 -0.00008 -0.00008 0.99937 D68 3.09669 -0.00000 0.00000 -0.00007 -0.00007 3.09662 D69 -1.09376 -0.00000 0.00000 -0.00009 -0.00009 -1.09384 D70 -3.09796 0.00000 0.00000 -0.00004 -0.00004 -3.09800 D71 -1.00072 0.00000 0.00000 -0.00003 -0.00003 -1.00075 D72 1.09202 0.00000 0.00000 -0.00005 -0.00005 1.09197 D73 -0.95625 0.00000 0.00000 0.00007 0.00007 -0.95619 D74 1.15261 0.00000 0.00000 0.00009 0.00009 1.15270 D75 -3.03013 -0.00000 0.00000 0.00005 0.00005 -3.03008 D76 -3.10414 0.00000 0.00000 0.00007 0.00007 -3.10406 D77 -0.99528 0.00000 0.00000 0.00010 0.00010 -0.99518 D78 1.10517 -0.00000 0.00000 0.00006 0.00006 1.10523 D79 1.00907 -0.00000 0.00000 0.00005 0.00005 1.00912 D80 3.11792 0.00000 0.00000 0.00007 0.00007 3.11800 D81 -1.06482 -0.00000 0.00000 0.00004 0.00004 -1.06478 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-4.230048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5393 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4646 -DE/DX = 0.0 ! ! R6 R(2,16) 1.3696 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0958 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4149 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0923 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4197 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3566 -DE/DX = 0.0 ! ! R20 R(16,31) 1.2235 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4713 -DE/DX = 0.0 ! ! R22 R(18,19) 1.5326 -DE/DX = 0.0 ! ! R23 R(18,23) 1.5312 -DE/DX = 0.0 ! ! R24 R(18,27) 1.5326 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0957 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0959 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0909 -DE/DX = 0.0 ! ! R28 R(23,24) 1.0949 -DE/DX = 0.0 ! ! R29 R(23,25) 1.0949 -DE/DX = 0.0 ! ! R30 R(23,26) 1.0951 -DE/DX = 0.0 ! ! R31 R(27,28) 1.0958 -DE/DX = 0.0 ! ! R32 R(27,29) 1.0909 -DE/DX = 0.0 ! ! R33 R(27,30) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.3968 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.1735 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.9029 -DE/DX = 0.0 ! ! A4 A(5,1,32) 112.9861 -DE/DX = 0.0 ! ! A5 A(5,1,33) 111.8415 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.5423 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5578 -DE/DX = 0.0 ! ! A8 A(1,2,16) 124.3031 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.3922 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.5026 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.7145 -DE/DX = 0.0 ! ! A12 A(2,3,11) 113.514 -DE/DX = 0.0 ! ! A13 A(4,3,10) 115.0652 -DE/DX = 0.0 ! ! A14 A(4,3,11) 106.9297 -DE/DX = 0.0 ! ! A15 A(10,3,11) 110.047 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.8149 -DE/DX = 0.0 ! ! A17 A(3,4,8) 109.3142 -DE/DX = 0.0 ! ! A18 A(3,4,9) 111.2651 -DE/DX = 0.0 ! ! A19 A(5,4,8) 110.7644 -DE/DX = 0.0 ! ! A20 A(5,4,9) 113.8089 -DE/DX = 0.0 ! ! A21 A(8,4,9) 108.7277 -DE/DX = 0.0 ! ! A22 A(1,5,4) 103.4121 -DE/DX = 0.0 ! ! A23 A(1,5,6) 110.2477 -DE/DX = 0.0 ! ! A24 A(1,5,7) 112.0122 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.4899 -DE/DX = 0.0 ! ! A26 A(4,5,7) 113.4034 -DE/DX = 0.0 ! ! A27 A(6,5,7) 108.2115 -DE/DX = 0.0 ! ! A28 A(3,11,12) 114.8314 -DE/DX = 0.0 ! ! A29 A(11,12,13) 111.5327 -DE/DX = 0.0 ! ! A30 A(11,12,14) 106.3601 -DE/DX = 0.0 ! ! A31 A(11,12,15) 111.8999 -DE/DX = 0.0 ! ! A32 A(13,12,14) 109.5349 -DE/DX = 0.0 ! ! A33 A(13,12,15) 108.2277 -DE/DX = 0.0 ! ! A34 A(14,12,15) 109.2466 -DE/DX = 0.0 ! ! A35 A(2,16,17) 110.002 -DE/DX = 0.0 ! ! A36 A(2,16,31) 124.1458 -DE/DX = 0.0 ! ! A37 A(17,16,31) 125.8517 -DE/DX = 0.0 ! ! A38 A(16,17,18) 121.0284 -DE/DX = 0.0 ! ! A39 A(17,18,19) 110.1007 -DE/DX = 0.0 ! ! A40 A(17,18,23) 102.4751 -DE/DX = 0.0 ! ! A41 A(17,18,27) 110.0908 -DE/DX = 0.0 ! ! A42 A(19,18,23) 110.7104 -DE/DX = 0.0 ! ! A43 A(19,18,27) 112.3054 -DE/DX = 0.0 ! ! A44 A(23,18,27) 110.7302 -DE/DX = 0.0 ! ! A45 A(18,19,20) 110.2781 -DE/DX = 0.0 ! ! A46 A(18,19,21) 109.6038 -DE/DX = 0.0 ! ! A47 A(18,19,22) 111.0382 -DE/DX = 0.0 ! ! A48 A(20,19,21) 108.04 -DE/DX = 0.0 ! ! A49 A(20,19,22) 108.9496 -DE/DX = 0.0 ! ! A50 A(21,19,22) 108.8658 -DE/DX = 0.0 ! ! A51 A(18,23,24) 110.6881 -DE/DX = 0.0 ! ! A52 A(18,23,25) 110.69 -DE/DX = 0.0 ! ! A53 A(18,23,26) 110.1142 -DE/DX = 0.0 ! ! A54 A(24,23,25) 108.3563 -DE/DX = 0.0 ! ! A55 A(24,23,26) 108.4716 -DE/DX = 0.0 ! ! A56 A(25,23,26) 108.4492 -DE/DX = 0.0 ! ! A57 A(18,27,28) 110.2819 -DE/DX = 0.0 ! ! A58 A(18,27,29) 111.0036 -DE/DX = 0.0 ! ! A59 A(18,27,30) 109.63 -DE/DX = 0.0 ! ! A60 A(28,27,29) 108.9362 -DE/DX = 0.0 ! ! A61 A(28,27,30) 108.0293 -DE/DX = 0.0 ! ! A62 A(29,27,30) 108.8952 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -4.1815 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) -169.2436 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -125.6983 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 69.2396 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 115.3547 -DE/DX = 0.0 ! ! D6 D(33,1,2,16) -49.7075 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 26.4161 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -90.5554 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) 148.8854 -DE/DX = 0.0 ! ! D10 D(32,1,5,4) 146.7045 -DE/DX = 0.0 ! ! D11 D(32,1,5,6) 29.733 -DE/DX = 0.0 ! ! D12 D(32,1,5,7) -90.8262 -DE/DX = 0.0 ! ! D13 D(33,1,5,4) -91.779 -DE/DX = 0.0 ! ! D14 D(33,1,5,6) 151.2496 -DE/DX = 0.0 ! ! D15 D(33,1,5,7) 30.6903 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -19.8271 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -142.0545 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 95.1189 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) 145.7279 -DE/DX = 0.0 ! ! D20 D(16,2,3,10) 23.5004 -DE/DX = 0.0 ! ! D21 D(16,2,3,11) -99.3262 -DE/DX = 0.0 ! ! D22 D(1,2,16,17) -7.9452 -DE/DX = 0.0 ! ! D23 D(1,2,16,31) 172.288 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -171.7524 -DE/DX = 0.0 ! ! D25 D(3,2,16,31) 8.4808 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 35.4634 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) -82.246 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 157.6565 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 153.2721 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) 35.5627 -DE/DX = 0.0 ! ! D31 D(10,3,4,9) -84.5349 -DE/DX = 0.0 ! ! D32 D(11,3,4,5) -84.1848 -DE/DX = 0.0 ! ! D33 D(11,3,4,8) 158.1058 -DE/DX = 0.0 ! ! D34 D(11,3,4,9) 38.0083 -DE/DX = 0.0 ! ! D35 D(2,3,11,12) 69.7211 -DE/DX = 0.0 ! ! D36 D(4,3,11,12) -177.9932 -DE/DX = 0.0 ! ! D37 D(10,3,11,12) -52.3684 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -38.6252 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 78.8783 -DE/DX = 0.0 ! ! D40 D(3,4,5,7) -160.163 -DE/DX = 0.0 ! ! D41 D(8,4,5,1) 78.0547 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -164.4418 -DE/DX = 0.0 ! ! D43 D(8,4,5,7) -43.4831 -DE/DX = 0.0 ! ! D44 D(9,4,5,1) -159.0838 -DE/DX = 0.0 ! ! D45 D(9,4,5,6) -41.5803 -DE/DX = 0.0 ! ! D46 D(9,4,5,7) 79.3785 -DE/DX = 0.0 ! ! D47 D(3,11,12,13) 54.8278 -DE/DX = 0.0 ! ! D48 D(3,11,12,14) 174.1992 -DE/DX = 0.0 ! ! D49 D(3,11,12,15) -66.5736 -DE/DX = 0.0 ! ! D50 D(2,16,17,18) -179.1292 -DE/DX = 0.0 ! ! D51 D(31,16,17,18) 0.6327 -DE/DX = 0.0 ! ! D52 D(16,17,18,19) 61.8048 -DE/DX = 0.0 ! ! D53 D(16,17,18,23) 179.622 -DE/DX = 0.0 ! ! D54 D(16,17,18,27) -62.5423 -DE/DX = 0.0 ! ! D55 D(17,18,19,20) 54.5458 -DE/DX = 0.0 ! ! D56 D(17,18,19,21) 173.3651 -DE/DX = 0.0 ! ! D57 D(17,18,19,22) -66.32 -DE/DX = 0.0 ! ! D58 D(23,18,19,20) -58.0531 -DE/DX = 0.0 ! ! D59 D(23,18,19,21) 60.7662 -DE/DX = 0.0 ! ! D60 D(23,18,19,22) -178.9189 -DE/DX = 0.0 ! ! D61 D(27,18,19,20) 177.605 -DE/DX = 0.0 ! ! D62 D(27,18,19,21) -63.5756 -DE/DX = 0.0 ! ! D63 D(27,18,19,22) 56.7392 -DE/DX = 0.0 ! ! D64 D(17,18,23,24) -60.1191 -DE/DX = 0.0 ! ! D65 D(17,18,23,25) 60.0437 -DE/DX = 0.0 ! ! D66 D(17,18,23,26) 179.949 -DE/DX = 0.0 ! ! D67 D(19,18,23,24) 57.2642 -DE/DX = 0.0 ! ! D68 D(19,18,23,25) 177.4271 -DE/DX = 0.0 ! ! D69 D(19,18,23,26) -62.6677 -DE/DX = 0.0 ! ! D70 D(27,18,23,24) -177.4999 -DE/DX = 0.0 ! ! D71 D(27,18,23,25) -57.3371 -DE/DX = 0.0 ! ! D72 D(27,18,23,26) 62.5682 -DE/DX = 0.0 ! ! D73 D(17,18,27,28) -54.7892 -DE/DX = 0.0 ! ! D74 D(17,18,27,29) 66.0395 -DE/DX = 0.0 ! ! D75 D(17,18,27,30) -173.6139 -DE/DX = 0.0 ! ! D76 D(19,18,27,28) -177.854 -DE/DX = 0.0 ! ! D77 D(19,18,27,29) -57.0253 -DE/DX = 0.0 ! ! D78 D(19,18,27,30) 63.3214 -DE/DX = 0.0 ! ! D79 D(23,18,27,28) 57.8152 -DE/DX = 0.0 ! ! D80 D(23,18,27,29) 178.6439 -DE/DX = 0.0 ! ! D81 D(23,18,27,30) -61.0095 -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 7 0 -0.000000 -0.000000 1.473551 3 6 0 1.352577 -0.000000 2.035405 4 6 0 2.197805 -0.506825 0.864381 5 6 0 1.493389 0.109182 -0.356636 6 1 0 1.783665 1.159785 -0.454064 7 1 0 1.728743 -0.399066 -1.296242 8 1 0 2.149701 -1.601808 0.829522 9 1 0 3.242194 -0.204852 0.969740 10 1 0 1.363296 -0.638168 2.926083 11 8 0 1.829503 1.292275 2.358870 12 6 0 1.184436 1.906405 3.464418 13 1 0 1.222439 1.268996 4.358515 14 1 0 1.723098 2.838202 3.656567 15 1 0 0.132882 2.134211 3.249806 16 6 0 -1.093141 -0.291636 2.245414 17 8 0 -2.196398 -0.403603 1.463998 18 6 0 -3.514157 -0.695261 2.049703 19 6 0 -3.924571 0.427659 3.008521 20 1 0 -3.886703 1.396180 2.497447 21 1 0 -4.953422 0.263259 3.348394 22 1 0 -3.266738 0.460036 3.878130 23 6 0 -4.425494 -0.716889 0.819410 24 1 0 -4.404786 0.249761 0.305666 25 1 0 -4.104005 -1.489584 0.113370 26 1 0 -5.457366 -0.928669 1.118781 27 6 0 -3.494232 -2.066320 2.734210 28 1 0 -3.160560 -2.837318 2.030648 29 1 0 -2.827574 -2.062602 3.597672 30 1 0 -4.505403 -2.326099 3.067641 31 8 0 -1.059854 -0.423392 3.461349 32 1 0 -0.595449 0.828707 -0.395263 33 1 0 -0.441590 -0.931890 -0.373356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473551 0.000000 3 C 2.443837 1.464631 0.000000 4 C 2.415445 2.336302 1.530549 0.000000 5 C 1.539260 2.364682 2.398669 1.538359 0.000000 6 H 2.175485 2.870934 2.779999 2.165040 1.094312 7 H 2.197282 3.289310 3.376482 2.213577 1.093877 8 H 2.806263 2.757132 2.157626 1.096593 2.182935 9 H 3.390307 3.287494 2.179051 1.092262 2.217253 10 H 3.290562 2.091813 1.095756 2.228065 3.369229 11 O 3.252895 2.408494 1.414943 2.367680 2.981049 12 C 4.127888 3.000137 2.388458 3.689281 4.233901 13 H 4.701208 3.380491 2.650307 4.039041 4.863253 14 H 4.939124 3.973665 3.289505 4.383019 4.858613 15 H 3.890212 2.779855 2.741766 4.114515 4.354095 16 C 2.514337 1.369591 2.471981 3.575456 3.690726 17 O 2.670272 2.233193 3.617268 4.436126 4.146347 18 C 4.127223 3.628310 4.916166 5.836695 5.613654 19 C 4.963502 4.235715 5.383135 6.553937 6.385922 20 H 4.826284 4.254896 5.441769 6.581001 6.224753 21 H 5.984768 5.302899 6.446617 7.609429 7.437229 22 H 5.091474 4.082305 4.994531 6.314962 6.380843 23 C 4.557451 4.530654 5.947998 6.626782 6.090867 24 H 4.422438 4.563823 6.016778 6.669243 5.936908 25 H 4.367444 4.572943 5.973890 6.422043 5.840186 26 H 5.647738 5.547174 6.933827 7.671005 7.181017 27 C 4.894409 4.250717 5.315032 6.190927 6.257996 28 H 4.707764 4.283675 5.330929 5.958477 6.003352 29 H 5.019238 4.094068 4.916164 5.928386 6.246913 30 H 5.926197 5.315121 6.386875 7.286777 7.324055 31 O 3.644652 2.292137 2.834149 4.166959 4.623819 32 H 1.094325 2.129268 3.223308 3.342547 2.209628 33 H 1.096729 2.115298 3.144771 2.946028 2.197330 6 7 8 9 10 6 H 0.000000 7 H 1.772653 0.000000 8 H 3.067242 2.478441 0.000000 9 H 2.452909 2.731836 1.778957 0.000000 10 H 3.851589 4.244850 2.437745 2.746872 0.000000 11 O 2.816425 4.028726 3.288943 2.483298 2.065355 12 C 4.033735 5.317457 4.492435 3.862020 2.607039 13 H 4.846423 5.917352 4.642749 4.211347 2.389347 14 H 4.440499 5.916946 5.280896 4.334383 3.570465 15 H 4.170520 5.443419 4.887041 4.509738 3.050377 16 C 4.203548 4.529668 3.773237 4.519957 2.572445 17 O 4.686582 4.798508 4.552672 5.464621 3.855403 18 C 6.146296 6.226642 5.864294 6.859672 4.955889 19 C 6.716357 7.153629 6.764876 7.477916 5.394842 20 H 6.396903 7.010578 6.943203 7.464474 5.646661 21 H 7.787862 8.164720 7.763862 8.546652 6.394673 22 H 6.690600 7.243412 6.548513 7.160099 4.852799 23 C 6.610393 6.515491 6.634483 7.686236 6.160710 24 H 6.300973 6.372383 6.831108 7.689212 6.397325 25 H 6.481187 6.098949 6.295578 7.506700 6.207063 26 H 7.698572 7.599538 7.642268 8.730892 7.062022 27 C 6.959098 6.804686 5.974746 7.208180 5.066755 28 H 6.826125 6.396761 5.582836 7.003618 5.109142 29 H 6.932811 6.890411 5.713864 6.870178 4.476989 30 H 8.006633 7.849936 7.058624 8.302177 6.108254 31 O 5.091415 5.514666 4.314675 4.976294 2.490842 32 H 2.402760 2.778679 3.865663 4.202260 4.125499 33 H 3.055058 2.417843 2.934365 3.987826 3.772291 11 12 13 14 15 11 O 0.000000 12 C 1.419684 0.000000 13 H 2.089892 1.098701 0.000000 14 H 2.021195 1.093309 1.790475 0.000000 15 H 2.093118 1.097141 1.779035 1.786014 0.000000 16 C 3.326183 3.391860 3.501811 4.440546 2.897701 17 O 4.459224 4.557177 4.781659 5.538873 3.880097 18 C 5.709692 5.553995 5.623545 6.518912 4.769387 19 C 5.854825 5.338210 5.387211 6.174695 4.408340 20 H 5.718829 5.187660 5.439033 5.907018 4.155454 21 H 6.931530 6.355053 6.338226 7.162488 5.420394 22 H 5.382606 4.698521 4.586709 5.532019 3.841233 23 C 6.747715 6.734171 6.954721 7.648092 5.900372 24 H 6.645965 6.630354 7.009286 7.448459 5.727962 25 H 6.927302 7.122490 7.348606 8.077073 6.396900 26 H 7.718088 7.592970 7.742442 8.496396 6.721115 27 C 6.305807 6.181075 6.000807 7.219807 5.573711 28 H 6.485522 6.590721 6.441387 7.661936 6.086806 29 H 5.871814 5.645086 5.299154 6.688047 5.147674 30 H 7.329804 7.102520 6.884711 8.112403 6.437487 31 O 3.536575 3.234935 2.979588 4.291962 2.829965 32 H 3.698721 4.384811 5.108520 5.082427 3.939713 33 H 4.191638 5.042657 5.477544 5.927879 4.781035 16 17 18 19 20 16 C 0.000000 17 O 1.356585 0.000000 18 C 2.462221 1.471259 0.000000 19 C 3.019390 2.462342 1.532554 0.000000 20 H 3.273566 2.676633 2.171035 1.095748 0.000000 21 H 4.052931 3.405413 2.162602 1.095936 1.773560 22 H 2.820514 2.778405 2.176942 1.090877 1.779610 23 C 3.649507 2.341476 1.531216 2.520540 2.751575 24 H 3.875916 2.577906 2.174386 2.750941 2.527170 25 H 3.878916 2.577307 2.174454 3.477055 3.749490 26 H 4.552096 3.320961 2.167293 2.785714 3.126120 27 C 3.025502 2.462202 1.532563 2.545657 3.492706 28 H 3.286464 2.678370 2.171129 3.492854 4.320613 29 H 2.823682 2.775468 2.176517 2.784224 3.780929 30 H 4.056924 3.405754 2.162961 2.814968 3.816186 31 O 1.223506 2.298159 2.844338 3.022573 3.497288 32 H 2.911364 2.745629 4.101121 4.778037 4.418387 33 H 2.773517 2.595054 3.920187 5.041490 5.052743 21 22 23 24 25 21 H 0.000000 22 H 1.778833 0.000000 23 C 2.763179 3.476153 0.000000 24 H 3.091825 3.755246 1.094886 0.000000 25 H 3.776155 4.321510 1.094945 1.775604 0.000000 26 H 2.577950 3.786999 1.095096 1.777015 1.776813 27 C 2.816628 2.782585 2.520847 3.477236 2.751954 28 H 3.816332 3.781139 2.750159 3.748829 2.526347 29 H 3.160855 2.575893 3.476066 4.321103 3.754729 30 H 2.642787 3.154954 2.765951 3.778053 3.096545 31 O 3.955265 2.413398 4.288766 4.647585 4.648933 32 H 5.772923 5.053078 4.305060 3.916316 4.235934 33 H 5.969626 5.290940 4.164181 4.190977 3.736469 26 27 28 29 30 26 H 0.000000 27 C 2.785274 0.000000 28 H 3.122461 1.095800 0.000000 29 H 3.787679 1.090878 1.779503 0.000000 30 H 2.580135 1.095960 1.773500 1.779178 0.000000 31 O 5.008097 3.025580 3.505269 2.414627 3.955642 32 H 5.386923 5.155359 5.089654 5.411616 6.101823 33 H 5.233019 4.501391 4.099108 4.768699 5.504439 31 32 33 31 O 0.000000 32 H 4.081284 0.000000 33 H 3.917369 1.767442 0.000000 Stoichiometry C10H19NO3 Framework group C1[X(C10H19NO3)] Deg. of freedom 93 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 1.077762 -1.663122 -0.520882 2 7 0 0.914947 -0.297870 0.009148 3 6 0 2.160113 0.244036 0.557823 4 6 0 2.988957 -1.018127 0.807910 5 6 0 2.585807 -1.928932 -0.364461 6 1 0 3.120572 -1.619641 -1.267724 7 1 0 2.799316 -2.986844 -0.186128 8 1 0 2.692579 -1.462844 1.765461 9 1 0 4.056678 -0.790502 0.842488 10 1 0 1.924179 0.829501 1.453505 11 8 0 2.884770 1.037088 -0.363048 12 6 0 2.281479 2.282087 -0.681672 13 1 0 2.071713 2.871436 0.221550 14 1 0 2.996780 2.818926 -1.310538 15 1 0 1.341669 2.152297 -1.232699 16 6 0 -0.294422 0.290371 0.268337 17 8 0 -1.300310 -0.493119 -0.194972 18 6 0 -2.706205 -0.080907 -0.060279 19 6 0 -2.948595 1.223130 -0.828040 20 1 0 -2.631094 1.114333 -1.871122 21 1 0 -4.018614 1.459981 -0.821918 22 1 0 -2.401391 2.051381 -0.375733 23 6 0 -3.456074 -1.243292 -0.716923 24 1 0 -3.155297 -1.355537 -1.763684 25 1 0 -3.246402 -2.182864 -0.195246 26 1 0 -4.535517 -1.061827 -0.683634 27 6 0 -3.080292 0.038154 1.421150 28 1 0 -2.858726 -0.898293 1.945318 29 1 0 -2.530520 0.850074 1.899220 30 1 0 -4.154613 0.233456 1.515059 31 8 0 -0.427133 1.367932 0.832444 32 1 0 0.737976 -1.727178 -1.559145 33 1 0 0.476280 -2.366353 0.067761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278397 0.4159141 0.3574558 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C10H19N1O3\HILL\08-Oct-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Shono product (S)-syn \\0,1\C,0.,0.,0.\N,0.,0.,1.473551339\C,1.3525770905,0.,2.0354053688\C, 2.1978051885,-0.5068250869,0.8643805545\C,1.4933893788,0.1091823874,-0 .3566364761\H,1.7836648304,1.1597853875,-0.4540637532\H,1.7287425781,- 0.3990662976,-1.2962420837\H,2.1497006122,-1.60180815,0.829522431\H,3. 2421944254,-0.2048523742,0.9697395357\H,1.3632955309,-0.638168372,2.92 60829802\O,1.8295030802,1.2922751099,2.3588698664\C,1.1844361845,1.906 4052551,3.4644179918\H,1.2224389305,1.2689960504,4.3585149086\H,1.7230 984191,2.838202422,3.6565666692\H,0.1328823794,2.1342107392,3.24980603 78\C,-1.0931407904,-0.291636356,2.2454135272\O,-2.1963979052,-0.403603 4022,1.463998403\C,-3.5141565452,-0.695261258,2.0497027229\C,-3.924571 0902,0.4276592138,3.0085206822\H,-3.8867028173,1.3961802177,2.49744653 02\H,-4.9534223902,0.2632589957,3.348394345\H,-3.2667381151,0.46003575 74,3.8781304193\C,-4.4254938744,-0.7168887462,0.8194099636\H,-4.404786 2108,0.2497613595,0.305665766\H,-4.1040045065,-1.4895835252,0.11337019 99\H,-5.4573662523,-0.9286694126,1.118781371\C,-3.4942322307,-2.066319 5667,2.7342103003\H,-3.1605598839,-2.837318251,2.0306476789\H,-2.82757 36487,-2.0626021123,3.5976723891\H,-4.5054028933,-2.3260993483,3.06764 05623\O,-1.0598541622,-0.4233923786,3.4613489601\H,-0.5954491965,0.828 7067519,-0.3952633662\H,-0.4415903068,-0.9318897688,-0.3733556975\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-672.9556844\RMSD=5.008e-09\RMSF=6. 556e-06\Dipole=-0.3205189,-0.1877449,-0.7189961\Quadrupole=2.0228734,- 0.3639988,-1.6588746,-1.097166,-1.0910117,1.7136148\PG=C01 [X(C10H19N1 O3)]\\@ The archive entry for this job was punched. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 9 minutes 5.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Oct 8 12:08:09 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/648285/Gau-22703.chk" --------------------- Shono product (S)-syn --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. N,0,0.,0.,1.473551339 C,0,1.3525770905,0.,2.0354053688 C,0,2.1978051885,-0.5068250869,0.8643805545 C,0,1.4933893788,0.1091823874,-0.3566364761 H,0,1.7836648304,1.1597853875,-0.4540637532 H,0,1.7287425781,-0.3990662976,-1.2962420837 H,0,2.1497006122,-1.60180815,0.829522431 H,0,3.2421944254,-0.2048523742,0.9697395357 H,0,1.3632955309,-0.638168372,2.9260829802 O,0,1.8295030802,1.2922751099,2.3588698664 C,0,1.1844361845,1.9064052551,3.4644179918 H,0,1.2224389305,1.2689960504,4.3585149086 H,0,1.7230984191,2.838202422,3.6565666692 H,0,0.1328823794,2.1342107392,3.2498060378 C,0,-1.0931407904,-0.291636356,2.2454135272 O,0,-2.1963979052,-0.4036034022,1.463998403 C,0,-3.5141565452,-0.695261258,2.0497027229 C,0,-3.9245710902,0.4276592138,3.0085206822 H,0,-3.8867028173,1.3961802177,2.4974465302 H,0,-4.9534223902,0.2632589957,3.348394345 H,0,-3.2667381151,0.4600357574,3.8781304193 C,0,-4.4254938744,-0.7168887462,0.8194099636 H,0,-4.4047862108,0.2497613595,0.305665766 H,0,-4.1040045065,-1.4895835252,0.1133701999 H,0,-5.4573662523,-0.9286694126,1.118781371 C,0,-3.4942322307,-2.0663195667,2.7342103003 H,0,-3.1605598839,-2.837318251,2.0306476789 H,0,-2.8275736487,-2.0626021123,3.5976723891 H,0,-4.5054028933,-2.3260993483,3.0676405623 O,0,-1.0598541622,-0.4233923786,3.4613489601 H,0,-0.5954491965,0.8287067519,-0.3952633662 H,0,-0.4415903068,-0.9318897688,-0.3733556975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5393 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4646 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.3696 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5305 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.4149 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5384 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0943 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4197 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0933 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3566 calculate D2E/DX2 analytically ! ! R20 R(16,31) 1.2235 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4713 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.5326 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.5312 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.5326 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0957 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0959 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0909 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.0949 calculate D2E/DX2 analytically ! ! R29 R(23,25) 1.0949 calculate D2E/DX2 analytically ! ! R30 R(23,26) 1.0951 calculate D2E/DX2 analytically ! ! R31 R(27,28) 1.0958 calculate D2E/DX2 analytically ! ! R32 R(27,29) 1.0909 calculate D2E/DX2 analytically ! ! R33 R(27,30) 1.096 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.3968 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 111.1735 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 109.9029 calculate D2E/DX2 analytically ! ! A4 A(5,1,32) 112.9861 calculate D2E/DX2 analytically ! ! A5 A(5,1,33) 111.8415 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.5423 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5578 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 124.3031 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 121.3922 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 102.5026 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 108.7145 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 113.514 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 115.0652 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 106.9297 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 110.047 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 102.8149 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 109.3142 calculate D2E/DX2 analytically ! ! A18 A(3,4,9) 111.2651 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 110.7644 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 113.8089 calculate D2E/DX2 analytically ! ! A21 A(8,4,9) 108.7277 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 103.4121 calculate D2E/DX2 analytically ! ! A23 A(1,5,6) 110.2477 calculate D2E/DX2 analytically ! ! A24 A(1,5,7) 112.0122 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.4899 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 113.4034 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 108.2115 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 114.8314 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 111.5327 calculate D2E/DX2 analytically ! ! A30 A(11,12,14) 106.3601 calculate D2E/DX2 analytically ! ! A31 A(11,12,15) 111.8999 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 109.5349 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 108.2277 calculate D2E/DX2 analytically ! ! A34 A(14,12,15) 109.2466 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 110.002 calculate D2E/DX2 analytically ! ! A36 A(2,16,31) 124.1458 calculate D2E/DX2 analytically ! ! A37 A(17,16,31) 125.8517 calculate D2E/DX2 analytically ! ! A38 A(16,17,18) 121.0284 calculate D2E/DX2 analytically ! ! A39 A(17,18,19) 110.1007 calculate D2E/DX2 analytically ! ! A40 A(17,18,23) 102.4751 calculate D2E/DX2 analytically ! ! A41 A(17,18,27) 110.0908 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 110.7104 calculate D2E/DX2 analytically ! ! A43 A(19,18,27) 112.3054 calculate D2E/DX2 analytically ! ! A44 A(23,18,27) 110.7302 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 110.2781 calculate D2E/DX2 analytically ! ! A46 A(18,19,21) 109.6038 calculate D2E/DX2 analytically ! ! A47 A(18,19,22) 111.0382 calculate D2E/DX2 analytically ! ! A48 A(20,19,21) 108.04 calculate D2E/DX2 analytically ! ! A49 A(20,19,22) 108.9496 calculate D2E/DX2 analytically ! ! A50 A(21,19,22) 108.8658 calculate D2E/DX2 analytically ! ! A51 A(18,23,24) 110.6881 calculate D2E/DX2 analytically ! ! A52 A(18,23,25) 110.69 calculate D2E/DX2 analytically ! ! A53 A(18,23,26) 110.1142 calculate D2E/DX2 analytically ! ! A54 A(24,23,25) 108.3563 calculate D2E/DX2 analytically ! ! A55 A(24,23,26) 108.4716 calculate D2E/DX2 analytically ! ! A56 A(25,23,26) 108.4492 calculate D2E/DX2 analytically ! ! A57 A(18,27,28) 110.2819 calculate D2E/DX2 analytically ! ! A58 A(18,27,29) 111.0036 calculate D2E/DX2 analytically ! ! A59 A(18,27,30) 109.63 calculate D2E/DX2 analytically ! ! A60 A(28,27,29) 108.9362 calculate D2E/DX2 analytically ! ! A61 A(28,27,30) 108.0293 calculate D2E/DX2 analytically ! ! A62 A(29,27,30) 108.8952 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -4.1815 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) -169.2436 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -125.6983 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,16) 69.2396 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) 115.3547 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,16) -49.7075 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 26.4161 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) -90.5554 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) 148.8854 calculate D2E/DX2 analytically ! ! D10 D(32,1,5,4) 146.7045 calculate D2E/DX2 analytically ! ! D11 D(32,1,5,6) 29.733 calculate D2E/DX2 analytically ! ! D12 D(32,1,5,7) -90.8262 calculate D2E/DX2 analytically ! ! D13 D(33,1,5,4) -91.779 calculate D2E/DX2 analytically ! ! D14 D(33,1,5,6) 151.2496 calculate D2E/DX2 analytically ! ! D15 D(33,1,5,7) 30.6903 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -19.8271 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -142.0545 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 95.1189 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,4) 145.7279 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,10) 23.5004 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,11) -99.3262 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,17) -7.9452 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,31) 172.288 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,17) -171.7524 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,31) 8.4808 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) 35.4634 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,8) -82.246 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) 157.6565 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,5) 153.2721 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,8) 35.5627 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,9) -84.5349 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,5) -84.1848 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,8) 158.1058 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,9) 38.0083 calculate D2E/DX2 analytically ! ! D35 D(2,3,11,12) 69.7211 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,12) -177.9932 calculate D2E/DX2 analytically ! ! D37 D(10,3,11,12) -52.3684 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,1) -38.6252 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) 78.8783 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,7) -160.163 calculate D2E/DX2 analytically ! ! D41 D(8,4,5,1) 78.0547 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,6) -164.4418 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,7) -43.4831 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,1) -159.0838 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,6) -41.5803 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,7) 79.3785 calculate D2E/DX2 analytically ! ! D47 D(3,11,12,13) 54.8278 calculate D2E/DX2 analytically ! ! D48 D(3,11,12,14) 174.1992 calculate D2E/DX2 analytically ! ! D49 D(3,11,12,15) -66.5736 calculate D2E/DX2 analytically ! ! D50 D(2,16,17,18) -179.1292 calculate D2E/DX2 analytically ! ! D51 D(31,16,17,18) 0.6327 calculate D2E/DX2 analytically ! ! D52 D(16,17,18,19) 61.8048 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,23) 179.622 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,27) -62.5423 calculate D2E/DX2 analytically ! ! D55 D(17,18,19,20) 54.5458 calculate D2E/DX2 analytically ! ! D56 D(17,18,19,21) 173.3651 calculate D2E/DX2 analytically ! ! D57 D(17,18,19,22) -66.32 calculate D2E/DX2 analytically ! ! D58 D(23,18,19,20) -58.0531 calculate D2E/DX2 analytically ! ! D59 D(23,18,19,21) 60.7662 calculate D2E/DX2 analytically ! ! D60 D(23,18,19,22) -178.9189 calculate D2E/DX2 analytically ! ! D61 D(27,18,19,20) 177.605 calculate D2E/DX2 analytically ! ! D62 D(27,18,19,21) -63.5756 calculate D2E/DX2 analytically ! ! D63 D(27,18,19,22) 56.7392 calculate D2E/DX2 analytically ! ! D64 D(17,18,23,24) -60.1191 calculate D2E/DX2 analytically ! ! D65 D(17,18,23,25) 60.0437 calculate D2E/DX2 analytically ! ! D66 D(17,18,23,26) 179.949 calculate D2E/DX2 analytically ! ! D67 D(19,18,23,24) 57.2642 calculate D2E/DX2 analytically ! ! D68 D(19,18,23,25) 177.4271 calculate D2E/DX2 analytically ! ! D69 D(19,18,23,26) -62.6677 calculate D2E/DX2 analytically ! ! D70 D(27,18,23,24) -177.4999 calculate D2E/DX2 analytically ! ! D71 D(27,18,23,25) -57.3371 calculate D2E/DX2 analytically ! ! D72 D(27,18,23,26) 62.5682 calculate D2E/DX2 analytically ! ! D73 D(17,18,27,28) -54.7892 calculate D2E/DX2 analytically ! ! D74 D(17,18,27,29) 66.0395 calculate D2E/DX2 analytically ! ! D75 D(17,18,27,30) -173.6139 calculate D2E/DX2 analytically ! ! D76 D(19,18,27,28) -177.854 calculate D2E/DX2 analytically ! ! D77 D(19,18,27,29) -57.0253 calculate D2E/DX2 analytically ! ! D78 D(19,18,27,30) 63.3214 calculate D2E/DX2 analytically ! ! D79 D(23,18,27,28) 57.8152 calculate D2E/DX2 analytically ! ! D80 D(23,18,27,29) 178.6439 calculate D2E/DX2 analytically ! ! D81 D(23,18,27,30) -61.0095 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 7 0 0.000000 -0.000000 1.473551 3 6 0 1.352577 -0.000000 2.035405 4 6 0 2.197805 -0.506825 0.864381 5 6 0 1.493389 0.109182 -0.356636 6 1 0 1.783665 1.159785 -0.454064 7 1 0 1.728743 -0.399066 -1.296242 8 1 0 2.149701 -1.601808 0.829522 9 1 0 3.242194 -0.204852 0.969740 10 1 0 1.363296 -0.638168 2.926083 11 8 0 1.829503 1.292275 2.358870 12 6 0 1.184436 1.906405 3.464418 13 1 0 1.222439 1.268996 4.358515 14 1 0 1.723098 2.838202 3.656567 15 1 0 0.132882 2.134211 3.249806 16 6 0 -1.093141 -0.291636 2.245414 17 8 0 -2.196398 -0.403603 1.463998 18 6 0 -3.514157 -0.695261 2.049703 19 6 0 -3.924571 0.427659 3.008521 20 1 0 -3.886703 1.396180 2.497447 21 1 0 -4.953422 0.263259 3.348394 22 1 0 -3.266738 0.460036 3.878130 23 6 0 -4.425494 -0.716889 0.819410 24 1 0 -4.404786 0.249761 0.305666 25 1 0 -4.104005 -1.489584 0.113370 26 1 0 -5.457366 -0.928669 1.118781 27 6 0 -3.494232 -2.066320 2.734210 28 1 0 -3.160560 -2.837318 2.030648 29 1 0 -2.827574 -2.062602 3.597672 30 1 0 -4.505403 -2.326099 3.067641 31 8 0 -1.059854 -0.423392 3.461349 32 1 0 -0.595449 0.828707 -0.395263 33 1 0 -0.441590 -0.931890 -0.373356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.473551 0.000000 3 C 2.443837 1.464631 0.000000 4 C 2.415445 2.336302 1.530549 0.000000 5 C 1.539260 2.364682 2.398669 1.538359 0.000000 6 H 2.175485 2.870934 2.779999 2.165040 1.094312 7 H 2.197282 3.289310 3.376482 2.213577 1.093877 8 H 2.806263 2.757132 2.157626 1.096593 2.182935 9 H 3.390307 3.287494 2.179051 1.092262 2.217253 10 H 3.290562 2.091813 1.095756 2.228065 3.369229 11 O 3.252895 2.408494 1.414943 2.367680 2.981049 12 C 4.127888 3.000137 2.388458 3.689281 4.233901 13 H 4.701208 3.380491 2.650307 4.039041 4.863253 14 H 4.939124 3.973665 3.289505 4.383019 4.858613 15 H 3.890212 2.779855 2.741766 4.114515 4.354095 16 C 2.514337 1.369591 2.471981 3.575456 3.690726 17 O 2.670272 2.233193 3.617268 4.436126 4.146347 18 C 4.127223 3.628310 4.916166 5.836695 5.613654 19 C 4.963502 4.235715 5.383135 6.553937 6.385922 20 H 4.826284 4.254896 5.441769 6.581001 6.224753 21 H 5.984768 5.302899 6.446617 7.609429 7.437229 22 H 5.091474 4.082305 4.994531 6.314962 6.380843 23 C 4.557451 4.530654 5.947998 6.626782 6.090867 24 H 4.422438 4.563823 6.016778 6.669243 5.936908 25 H 4.367444 4.572943 5.973890 6.422043 5.840186 26 H 5.647738 5.547174 6.933827 7.671005 7.181017 27 C 4.894409 4.250717 5.315032 6.190927 6.257996 28 H 4.707764 4.283675 5.330929 5.958477 6.003352 29 H 5.019238 4.094068 4.916164 5.928386 6.246913 30 H 5.926197 5.315121 6.386875 7.286777 7.324055 31 O 3.644652 2.292137 2.834149 4.166959 4.623819 32 H 1.094325 2.129268 3.223308 3.342547 2.209628 33 H 1.096729 2.115298 3.144771 2.946028 2.197330 6 7 8 9 10 6 H 0.000000 7 H 1.772653 0.000000 8 H 3.067242 2.478441 0.000000 9 H 2.452909 2.731836 1.778957 0.000000 10 H 3.851589 4.244850 2.437745 2.746872 0.000000 11 O 2.816425 4.028726 3.288943 2.483298 2.065355 12 C 4.033735 5.317457 4.492435 3.862020 2.607039 13 H 4.846423 5.917352 4.642749 4.211347 2.389347 14 H 4.440499 5.916946 5.280896 4.334383 3.570465 15 H 4.170520 5.443419 4.887041 4.509738 3.050377 16 C 4.203548 4.529668 3.773237 4.519957 2.572445 17 O 4.686582 4.798508 4.552672 5.464621 3.855403 18 C 6.146296 6.226642 5.864294 6.859672 4.955889 19 C 6.716357 7.153629 6.764876 7.477916 5.394842 20 H 6.396903 7.010578 6.943203 7.464474 5.646661 21 H 7.787862 8.164720 7.763862 8.546652 6.394673 22 H 6.690600 7.243412 6.548513 7.160099 4.852799 23 C 6.610393 6.515491 6.634483 7.686236 6.160710 24 H 6.300973 6.372383 6.831108 7.689212 6.397325 25 H 6.481187 6.098949 6.295578 7.506700 6.207063 26 H 7.698572 7.599538 7.642268 8.730892 7.062022 27 C 6.959098 6.804686 5.974746 7.208180 5.066755 28 H 6.826125 6.396761 5.582836 7.003618 5.109142 29 H 6.932811 6.890411 5.713864 6.870178 4.476989 30 H 8.006633 7.849936 7.058624 8.302177 6.108254 31 O 5.091415 5.514666 4.314675 4.976294 2.490842 32 H 2.402760 2.778679 3.865663 4.202260 4.125499 33 H 3.055058 2.417843 2.934365 3.987826 3.772291 11 12 13 14 15 11 O 0.000000 12 C 1.419684 0.000000 13 H 2.089892 1.098701 0.000000 14 H 2.021195 1.093309 1.790475 0.000000 15 H 2.093118 1.097141 1.779035 1.786014 0.000000 16 C 3.326183 3.391860 3.501811 4.440546 2.897701 17 O 4.459224 4.557177 4.781659 5.538873 3.880097 18 C 5.709692 5.553995 5.623545 6.518912 4.769387 19 C 5.854825 5.338210 5.387211 6.174695 4.408340 20 H 5.718829 5.187660 5.439033 5.907018 4.155454 21 H 6.931530 6.355053 6.338226 7.162488 5.420394 22 H 5.382606 4.698521 4.586709 5.532019 3.841233 23 C 6.747715 6.734171 6.954721 7.648092 5.900372 24 H 6.645965 6.630354 7.009286 7.448459 5.727962 25 H 6.927302 7.122490 7.348606 8.077073 6.396900 26 H 7.718088 7.592970 7.742442 8.496396 6.721115 27 C 6.305807 6.181075 6.000807 7.219807 5.573711 28 H 6.485522 6.590721 6.441387 7.661936 6.086806 29 H 5.871814 5.645086 5.299154 6.688047 5.147674 30 H 7.329804 7.102520 6.884711 8.112403 6.437487 31 O 3.536575 3.234935 2.979588 4.291962 2.829965 32 H 3.698721 4.384811 5.108520 5.082427 3.939713 33 H 4.191638 5.042657 5.477544 5.927879 4.781035 16 17 18 19 20 16 C 0.000000 17 O 1.356585 0.000000 18 C 2.462221 1.471259 0.000000 19 C 3.019390 2.462342 1.532554 0.000000 20 H 3.273566 2.676633 2.171035 1.095748 0.000000 21 H 4.052931 3.405413 2.162602 1.095936 1.773560 22 H 2.820514 2.778405 2.176942 1.090877 1.779610 23 C 3.649507 2.341476 1.531216 2.520540 2.751575 24 H 3.875916 2.577906 2.174386 2.750941 2.527170 25 H 3.878916 2.577307 2.174454 3.477055 3.749490 26 H 4.552096 3.320961 2.167293 2.785714 3.126120 27 C 3.025502 2.462202 1.532563 2.545657 3.492706 28 H 3.286464 2.678370 2.171129 3.492854 4.320613 29 H 2.823682 2.775468 2.176517 2.784224 3.780929 30 H 4.056924 3.405754 2.162961 2.814968 3.816186 31 O 1.223506 2.298159 2.844338 3.022573 3.497288 32 H 2.911364 2.745629 4.101121 4.778037 4.418387 33 H 2.773517 2.595054 3.920187 5.041490 5.052743 21 22 23 24 25 21 H 0.000000 22 H 1.778833 0.000000 23 C 2.763179 3.476153 0.000000 24 H 3.091825 3.755246 1.094886 0.000000 25 H 3.776155 4.321510 1.094945 1.775604 0.000000 26 H 2.577950 3.786999 1.095096 1.777015 1.776813 27 C 2.816628 2.782585 2.520847 3.477236 2.751954 28 H 3.816332 3.781139 2.750159 3.748829 2.526347 29 H 3.160855 2.575893 3.476066 4.321103 3.754729 30 H 2.642787 3.154954 2.765951 3.778053 3.096545 31 O 3.955265 2.413398 4.288766 4.647585 4.648933 32 H 5.772923 5.053078 4.305060 3.916316 4.235934 33 H 5.969626 5.290940 4.164181 4.190977 3.736469 26 27 28 29 30 26 H 0.000000 27 C 2.785274 0.000000 28 H 3.122461 1.095800 0.000000 29 H 3.787679 1.090878 1.779503 0.000000 30 H 2.580135 1.095960 1.773500 1.779178 0.000000 31 O 5.008097 3.025580 3.505269 2.414627 3.955642 32 H 5.386923 5.155359 5.089654 5.411616 6.101823 33 H 5.233019 4.501391 4.099108 4.768699 5.504439 31 32 33 31 O 0.000000 32 H 4.081284 0.000000 33 H 3.917369 1.767442 0.000000 Stoichiometry C10H19NO3 Framework group C1[X(C10H19NO3)] Deg. of freedom 93 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 1.077762 -1.663122 -0.520882 2 7 0 0.914947 -0.297870 0.009148 3 6 0 2.160113 0.244036 0.557823 4 6 0 2.988957 -1.018127 0.807910 5 6 0 2.585807 -1.928932 -0.364461 6 1 0 3.120572 -1.619641 -1.267724 7 1 0 2.799316 -2.986844 -0.186128 8 1 0 2.692579 -1.462844 1.765461 9 1 0 4.056678 -0.790502 0.842488 10 1 0 1.924179 0.829501 1.453505 11 8 0 2.884770 1.037088 -0.363048 12 6 0 2.281479 2.282087 -0.681672 13 1 0 2.071713 2.871436 0.221550 14 1 0 2.996780 2.818926 -1.310538 15 1 0 1.341669 2.152297 -1.232699 16 6 0 -0.294422 0.290371 0.268337 17 8 0 -1.300310 -0.493119 -0.194972 18 6 0 -2.706205 -0.080907 -0.060279 19 6 0 -2.948595 1.223130 -0.828040 20 1 0 -2.631094 1.114333 -1.871122 21 1 0 -4.018614 1.459981 -0.821918 22 1 0 -2.401391 2.051381 -0.375733 23 6 0 -3.456074 -1.243292 -0.716923 24 1 0 -3.155297 -1.355537 -1.763684 25 1 0 -3.246402 -2.182864 -0.195246 26 1 0 -4.535517 -1.061827 -0.683634 27 6 0 -3.080292 0.038154 1.421150 28 1 0 -2.858726 -0.898293 1.945318 29 1 0 -2.530520 0.850074 1.899220 30 1 0 -4.154613 0.233456 1.515059 31 8 0 -0.427133 1.367932 0.832444 32 1 0 0.737976 -1.727178 -1.559145 33 1 0 0.476280 -2.366353 0.067761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2278397 0.4159141 0.3574558 Standard basis: 6-31G(d) (6D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 248 symmetry adapted basis functions of A symmetry. 248 basis functions, 468 primitive gaussians, 248 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.8000549940 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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= 248 RedAO= T EigKep= 2.28D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Initial guess from the checkpoint file: "/scratch/webmo-13362/648285/Gau-22703.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) = -672.955684392 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 248 NBasis= 248 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 248 NOA= 55 NOB= 55 NVA= 193 NVB= 193 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 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=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=489649631. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 8.05D+01 3.08D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.77D+01 1.58D+00. 99 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 9.65D-02 3.53D-02. 99 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.44D-04 1.24D-03. 99 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.55D-07 4.49D-05. 55 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.02D-10 1.20D-06. 5 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.52D-13 4.10D-08. 1 vectors produced by pass 7 Test12= 1.06D-14 1.00D-09 XBig12= 1.17D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 556 with 102 vectors. Isotropic polarizability for W= 0.000000 119.74 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17470 -19.14160 -19.10930 -14.35314 -10.32371 Alpha occ. eigenvalues -- -10.26308 -10.25376 -10.21948 -10.21460 -10.18953 Alpha occ. eigenvalues -- -10.18718 -10.17791 -10.17090 -10.17087 -1.08853 Alpha occ. eigenvalues -- -1.03233 -0.99746 -0.93172 -0.81116 -0.78214 Alpha occ. eigenvalues -- -0.73721 -0.69128 -0.68875 -0.67051 -0.64765 Alpha occ. eigenvalues -- -0.60168 -0.57371 -0.54692 -0.50940 -0.50241 Alpha occ. eigenvalues -- -0.46823 -0.45999 -0.45812 -0.45206 -0.44896 Alpha occ. eigenvalues -- -0.43327 -0.42319 -0.41143 -0.40683 -0.39826 Alpha occ. eigenvalues -- -0.39348 -0.38719 -0.37751 -0.36553 -0.35821 Alpha occ. eigenvalues -- -0.35513 -0.34648 -0.34537 -0.33943 -0.32859 Alpha occ. eigenvalues -- -0.31274 -0.28584 -0.26435 -0.25381 -0.23967 Alpha virt. eigenvalues -- 0.05037 0.08153 0.09808 0.10350 0.12183 Alpha virt. eigenvalues -- 0.12687 0.14246 0.14586 0.15146 0.15542 Alpha virt. eigenvalues -- 0.15631 0.16209 0.16392 0.16661 0.17640 Alpha virt. eigenvalues -- 0.18005 0.18395 0.18989 0.19545 0.19904 Alpha virt. eigenvalues -- 0.20315 0.20846 0.21385 0.21933 0.23240 Alpha virt. eigenvalues -- 0.23361 0.24790 0.26146 0.26982 0.27571 Alpha virt. eigenvalues -- 0.28447 0.30970 0.38939 0.41223 0.48449 Alpha virt. eigenvalues -- 0.49581 0.50550 0.51267 0.51429 0.52522 Alpha virt. eigenvalues -- 0.53570 0.54343 0.54802 0.55979 0.56722 Alpha virt. eigenvalues -- 0.58633 0.59635 0.62067 0.62638 0.64265 Alpha virt. eigenvalues -- 0.64822 0.65705 0.66916 0.68082 0.71260 Alpha virt. eigenvalues -- 0.71979 0.72209 0.73725 0.76249 0.77922 Alpha virt. eigenvalues -- 0.80016 0.81497 0.82204 0.82850 0.83759 Alpha virt. eigenvalues -- 0.84429 0.86077 0.86121 0.87074 0.88404 Alpha virt. eigenvalues -- 0.88671 0.88978 0.89336 0.89598 0.90502 Alpha virt. eigenvalues -- 0.91379 0.92038 0.93538 0.93803 0.93975 Alpha virt. eigenvalues -- 0.95155 0.95817 0.97032 0.97858 0.99281 Alpha virt. eigenvalues -- 0.99509 1.03018 1.04841 1.07855 1.11620 Alpha virt. eigenvalues -- 1.12716 1.12921 1.15312 1.16868 1.21902 Alpha virt. eigenvalues -- 1.23094 1.26463 1.30748 1.33492 1.34789 Alpha virt. eigenvalues -- 1.36788 1.41602 1.43252 1.44560 1.47568 Alpha virt. eigenvalues -- 1.50026 1.52169 1.53007 1.54427 1.55771 Alpha virt. eigenvalues -- 1.61873 1.67646 1.70126 1.70350 1.72442 Alpha virt. eigenvalues -- 1.75913 1.76613 1.77734 1.80204 1.80384 Alpha virt. eigenvalues -- 1.81897 1.83272 1.84034 1.85322 1.86478 Alpha virt. eigenvalues -- 1.86571 1.88837 1.92795 1.93505 1.95936 Alpha virt. eigenvalues -- 1.98412 1.99572 2.00496 2.03555 2.04210 Alpha virt. eigenvalues -- 2.07003 2.08134 2.09357 2.09509 2.10763 Alpha virt. eigenvalues -- 2.14106 2.14623 2.15809 2.17236 2.19851 Alpha virt. eigenvalues -- 2.21869 2.22243 2.23435 2.23650 2.26119 Alpha virt. eigenvalues -- 2.26760 2.27287 2.30456 2.31920 2.34427 Alpha virt. eigenvalues -- 2.36085 2.38989 2.42068 2.45483 2.51499 Alpha virt. eigenvalues -- 2.52274 2.54285 2.57301 2.58996 2.59934 Alpha virt. eigenvalues -- 2.61614 2.67536 2.69831 2.71298 2.76618 Alpha virt. eigenvalues -- 2.78019 2.80259 2.87726 2.89552 2.90479 Alpha virt. eigenvalues -- 2.99635 3.02331 3.21289 3.25368 3.90354 Alpha virt. eigenvalues -- 4.04445 4.14392 4.19452 4.22069 4.26400 Alpha virt. eigenvalues -- 4.30727 4.30946 4.35578 4.40993 4.49482 Alpha virt. eigenvalues -- 4.58645 4.62077 4.73264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896597 0.275001 -0.054080 -0.068361 0.357429 -0.028750 2 N 0.275001 7.139386 0.255077 -0.044299 -0.060628 -0.000873 3 C -0.054080 0.255077 4.682719 0.362910 -0.039787 -0.001778 4 C -0.068361 -0.044299 0.362910 5.118713 0.354922 -0.038450 5 C 0.357429 -0.060628 -0.039787 0.354922 5.071790 0.374859 6 H -0.028750 -0.000873 -0.001778 -0.038450 0.374859 0.559710 7 H -0.030247 0.002986 0.004948 -0.028751 0.371456 -0.033558 8 H 0.001839 -0.000674 -0.030257 0.361370 -0.038484 0.005229 9 H 0.004546 0.004516 -0.027139 0.364942 -0.026801 -0.005040 10 H 0.006058 -0.066116 0.383795 -0.044865 0.005666 0.000195 11 O 0.002868 -0.068157 0.243444 -0.054817 -0.001548 0.005519 12 C -0.000003 -0.003742 -0.034506 0.006376 -0.000118 -0.000193 13 H 0.000017 -0.001690 -0.008247 -0.000208 0.000031 0.000014 14 H 0.000019 -0.000337 0.005824 -0.000255 0.000009 -0.000006 15 H -0.000031 0.009506 -0.007782 0.000104 -0.000106 0.000033 16 C -0.028228 0.322148 -0.020545 0.005868 0.003757 -0.000189 17 O 0.003930 -0.105685 0.002012 -0.000101 0.000536 -0.000006 18 C -0.000207 0.004959 -0.000060 0.000003 -0.000007 0.000000 19 C 0.000054 -0.000570 0.000006 -0.000000 0.000001 -0.000000 20 H -0.000002 -0.000049 -0.000001 -0.000000 0.000000 -0.000000 21 H -0.000001 0.000006 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000013 0.000096 0.000000 -0.000000 0.000000 -0.000000 23 C -0.000116 -0.000193 0.000001 -0.000000 -0.000000 -0.000000 24 H 0.000026 -0.000017 0.000000 -0.000000 0.000000 -0.000000 25 H 0.000016 -0.000019 -0.000000 0.000000 0.000001 0.000000 26 H 0.000002 0.000003 -0.000000 0.000000 0.000000 -0.000000 27 C 0.000056 -0.000581 0.000014 -0.000000 0.000001 -0.000000 28 H -0.000006 -0.000047 -0.000002 0.000000 0.000000 -0.000000 29 H -0.000015 0.000081 -0.000002 -0.000000 0.000000 0.000000 30 H -0.000001 0.000006 -0.000000 0.000000 -0.000000 0.000000 31 O 0.002508 -0.089080 0.000295 0.000408 -0.000098 0.000001 32 H 0.378674 -0.039862 0.002601 0.005215 -0.031018 -0.007696 33 H 0.376742 -0.046946 0.001260 -0.001291 -0.031803 0.004723 7 8 9 10 11 12 1 C -0.030247 0.001839 0.004546 0.006058 0.002868 -0.000003 2 N 0.002986 -0.000674 0.004516 -0.066116 -0.068157 -0.003742 3 C 0.004948 -0.030257 -0.027139 0.383795 0.243444 -0.034506 4 C -0.028751 0.361370 0.364942 -0.044865 -0.054817 0.006376 5 C 0.371456 -0.038484 -0.026801 0.005666 -0.001548 -0.000118 6 H -0.033558 0.005229 -0.005040 0.000195 0.005519 -0.000193 7 H 0.576087 -0.006058 0.000217 -0.000083 0.000069 0.000005 8 H -0.006058 0.589253 -0.029722 -0.001640 0.003202 -0.000210 9 H 0.000217 -0.029722 0.549596 0.000309 0.002780 -0.000138 10 H -0.000083 -0.001640 0.000309 0.599350 -0.046440 -0.005646 11 O 0.000069 0.003202 0.002780 -0.046440 8.249306 0.246800 12 C 0.000005 -0.000210 -0.000138 -0.005646 0.246800 4.881473 13 H 0.000000 0.000014 -0.000013 0.012430 -0.035624 0.366058 14 H -0.000000 0.000004 -0.000028 -0.000077 -0.034110 0.375882 15 H -0.000002 0.000008 0.000030 -0.001363 -0.037518 0.366769 16 C -0.000053 -0.000359 -0.000095 -0.002947 -0.000378 0.001201 17 O 0.000000 -0.000002 0.000001 0.000175 -0.000016 -0.000004 18 C 0.000000 -0.000000 -0.000000 0.000002 0.000001 -0.000000 19 C -0.000000 0.000000 0.000000 0.000002 -0.000000 -0.000008 20 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000002 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 0.000000 -0.000005 0.000000 -0.000002 23 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 27 C -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 28 H -0.000000 0.000000 0.000000 -0.000001 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000007 -0.000000 -0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 O 0.000001 0.000013 -0.000003 0.010334 -0.000219 0.000799 32 H 0.002025 -0.000079 -0.000087 -0.000258 0.000226 -0.000024 33 H -0.005437 0.001982 -0.000168 0.000015 -0.000137 0.000004 13 14 15 16 17 18 1 C 0.000017 0.000019 -0.000031 -0.028228 0.003930 -0.000207 2 N -0.001690 -0.000337 0.009506 0.322148 -0.105685 0.004959 3 C -0.008247 0.005824 -0.007782 -0.020545 0.002012 -0.000060 4 C -0.000208 -0.000255 0.000104 0.005868 -0.000101 0.000003 5 C 0.000031 0.000009 -0.000106 0.003757 0.000536 -0.000007 6 H 0.000014 -0.000006 0.000033 -0.000189 -0.000006 0.000000 7 H 0.000000 -0.000000 -0.000002 -0.000053 0.000000 0.000000 8 H 0.000014 0.000004 0.000008 -0.000359 -0.000002 -0.000000 9 H -0.000013 -0.000028 0.000030 -0.000095 0.000001 -0.000000 10 H 0.012430 -0.000077 -0.001363 -0.002947 0.000175 0.000002 11 O -0.035624 -0.034110 -0.037518 -0.000378 -0.000016 0.000001 12 C 0.366058 0.375882 0.366769 0.001201 -0.000004 -0.000000 13 H 0.598630 -0.032580 -0.045896 0.000360 0.000006 0.000001 14 H -0.032580 0.573197 -0.036288 0.000032 0.000000 -0.000000 15 H -0.045896 -0.036288 0.604387 0.001935 -0.000137 -0.000025 16 C 0.000360 0.000032 0.001935 4.130194 0.284877 -0.013030 17 O 0.000006 0.000000 -0.000137 0.284877 8.361803 0.179189 18 C 0.000001 -0.000000 -0.000025 -0.013030 0.179189 4.574015 19 C -0.000000 0.000000 0.000029 -0.004334 -0.043138 0.380009 20 H -0.000000 -0.000000 0.000025 0.000392 0.000271 -0.027350 21 H -0.000000 -0.000000 -0.000001 0.000277 0.002900 -0.026458 22 H 0.000000 0.000000 0.000088 0.001272 -0.003653 -0.023543 23 C -0.000000 -0.000000 0.000000 0.003601 -0.053176 0.405225 24 H -0.000000 -0.000000 -0.000000 -0.000001 0.000504 -0.024672 25 H -0.000000 -0.000000 0.000000 0.000017 0.000410 -0.024623 26 H -0.000000 -0.000000 -0.000000 -0.000033 0.003539 -0.029849 27 C -0.000000 -0.000000 -0.000000 -0.005005 -0.042853 0.380296 28 H -0.000000 0.000000 0.000000 0.000415 0.000312 -0.027392 29 H 0.000000 -0.000000 0.000001 0.001479 -0.003620 -0.023381 30 H 0.000000 -0.000000 0.000000 0.000299 0.002906 -0.026475 31 O 0.001117 0.000166 0.000424 0.516067 -0.069348 0.002624 32 H -0.000003 -0.000001 -0.000012 -0.001368 0.002333 -0.000017 33 H 0.000000 -0.000000 0.000015 -0.003405 0.004434 -0.000081 19 20 21 22 23 24 1 C 0.000054 -0.000002 -0.000001 -0.000013 -0.000116 0.000026 2 N -0.000570 -0.000049 0.000006 0.000096 -0.000193 -0.000017 3 C 0.000006 -0.000001 -0.000000 0.000000 0.000001 0.000000 4 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 5 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 6 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000002 -0.000000 -0.000000 -0.000005 -0.000000 -0.000000 11 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 12 C -0.000008 -0.000002 0.000000 -0.000002 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000029 0.000025 -0.000001 0.000088 0.000000 -0.000000 16 C -0.004334 0.000392 0.000277 0.001272 0.003601 -0.000001 17 O -0.043138 0.000271 0.002900 -0.003653 -0.053176 0.000504 18 C 0.380009 -0.027350 -0.026458 -0.023543 0.405225 -0.024672 19 C 5.199422 0.361238 0.354577 0.364807 -0.066812 -0.006218 20 H 0.361238 0.571332 -0.027962 -0.026976 -0.006087 0.004603 21 H 0.354577 -0.027962 0.581172 -0.024289 -0.002918 0.000176 22 H 0.364807 -0.026976 -0.024289 0.507583 0.004901 -0.000058 23 C -0.066812 -0.006087 -0.002918 0.004901 5.149866 0.363116 24 H -0.006218 0.004603 0.000176 -0.000058 0.363116 0.561229 25 H 0.005883 -0.000072 -0.000059 -0.000178 0.362741 -0.029089 26 H -0.001409 0.000200 0.001970 -0.000010 0.360674 -0.027089 27 C -0.066150 0.005646 -0.001618 -0.005730 -0.066766 0.005871 28 H 0.005680 -0.000198 -0.000068 -0.000005 -0.006170 -0.000073 29 H -0.005682 -0.000005 0.000203 0.002978 0.004898 -0.000177 30 H -0.001606 -0.000065 0.001309 0.000207 -0.002889 -0.000060 31 O -0.008685 -0.000009 0.000244 0.014011 0.000241 0.000002 32 H -0.000011 0.000016 0.000001 0.000003 0.000022 0.000102 33 H 0.000020 -0.000002 -0.000000 -0.000002 0.000011 -0.000027 25 26 27 28 29 30 1 C 0.000016 0.000002 0.000056 -0.000006 -0.000015 -0.000001 2 N -0.000019 0.000003 -0.000581 -0.000047 0.000081 0.000006 3 C -0.000000 -0.000000 0.000014 -0.000002 -0.000002 -0.000000 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 5 C 0.000001 0.000000 0.000001 0.000000 0.000000 -0.000000 6 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000001 -0.000001 0.000007 0.000000 11 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000000 16 C 0.000017 -0.000033 -0.005005 0.000415 0.001479 0.000299 17 O 0.000410 0.003539 -0.042853 0.000312 -0.003620 0.002906 18 C -0.024623 -0.029849 0.380296 -0.027392 -0.023381 -0.026475 19 C 0.005883 -0.001409 -0.066150 0.005680 -0.005682 -0.001606 20 H -0.000072 0.000200 0.005646 -0.000198 -0.000005 -0.000065 21 H -0.000059 0.001970 -0.001618 -0.000068 0.000203 0.001309 22 H -0.000178 -0.000010 -0.005730 -0.000005 0.002978 0.000207 23 C 0.362741 0.360674 -0.066766 -0.006170 0.004898 -0.002889 24 H -0.029089 -0.027089 0.005871 -0.000073 -0.000177 -0.000060 25 H 0.562778 -0.027181 -0.006263 0.004649 -0.000057 0.000187 26 H -0.027181 0.573483 -0.001377 0.000201 -0.000008 0.001957 27 C -0.006263 -0.001377 5.199486 0.360724 0.364695 0.354213 28 H 0.004649 0.000201 0.360724 0.573585 -0.026973 -0.028010 29 H -0.000057 -0.000008 0.364695 -0.026973 0.506724 -0.024144 30 H 0.000187 0.001957 0.354213 -0.028010 -0.024144 0.581607 31 O 0.000003 0.000010 -0.008920 0.000012 0.013884 0.000246 32 H -0.000021 -0.000000 0.000009 -0.000002 -0.000001 -0.000000 33 H 0.000211 -0.000000 -0.000032 0.000060 0.000005 0.000001 31 32 33 1 C 0.002508 0.378674 0.376742 2 N -0.089080 -0.039862 -0.046946 3 C 0.000295 0.002601 0.001260 4 C 0.000408 0.005215 -0.001291 5 C -0.000098 -0.031018 -0.031803 6 H 0.000001 -0.007696 0.004723 7 H 0.000001 0.002025 -0.005437 8 H 0.000013 -0.000079 0.001982 9 H -0.000003 -0.000087 -0.000168 10 H 0.010334 -0.000258 0.000015 11 O -0.000219 0.000226 -0.000137 12 C 0.000799 -0.000024 0.000004 13 H 0.001117 -0.000003 0.000000 14 H 0.000166 -0.000001 -0.000000 15 H 0.000424 -0.000012 0.000015 16 C 0.516067 -0.001368 -0.003405 17 O -0.069348 0.002333 0.004434 18 C 0.002624 -0.000017 -0.000081 19 C -0.008685 -0.000011 0.000020 20 H -0.000009 0.000016 -0.000002 21 H 0.000244 0.000001 -0.000000 22 H 0.014011 0.000003 -0.000002 23 C 0.000241 0.000022 0.000011 24 H 0.000002 0.000102 -0.000027 25 H 0.000003 -0.000021 0.000211 26 H 0.000010 -0.000000 -0.000000 27 C -0.008920 0.000009 -0.000032 28 H 0.000012 -0.000002 0.000060 29 H 0.013884 -0.000001 0.000005 30 H 0.000246 -0.000000 0.000001 31 O 8.155354 -0.000018 0.000081 32 H -0.000018 0.578679 -0.047046 33 H 0.000081 -0.047046 0.595302 Mulliken charges: 1 1 C -0.096318 2 N -0.484203 3 C 0.279279 4 C -0.299432 5 C -0.310058 6 H 0.166256 7 H 0.146393 8 H 0.144573 9 H 0.162300 10 H 0.151104 11 O -0.475251 12 C -0.200769 13 H 0.145585 14 H 0.148550 15 H 0.145805 16 C 0.805781 17 O -0.528399 18 C 0.320846 19 C -0.467104 20 H 0.145057 21 H 0.140540 22 H 0.188518 23 C -0.450171 24 H 0.151851 25 H 0.150668 26 H 0.144919 27 C -0.465715 28 H 0.143307 29 H 0.189110 30 H 0.140312 31 O -0.542463 32 H 0.157619 33 H 0.151511 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.212813 2 N -0.484203 3 C 0.430384 4 C 0.007441 5 C 0.002591 11 O -0.475251 12 C 0.239170 16 C 0.805781 17 O -0.528399 18 C 0.320846 19 C 0.007010 23 C -0.002733 27 C 0.007014 31 O -0.542463 APT charges: 1 1 C 0.361318 2 N -0.931043 3 C 0.833869 4 C 0.046027 5 C 0.095017 6 H -0.020780 7 H -0.032569 8 H -0.036948 9 H -0.011672 10 H -0.047821 11 O -0.785663 12 C 0.486368 13 H -0.041349 14 H -0.035838 15 H -0.047530 16 C 1.488851 17 O -0.994130 18 C 0.683547 19 C -0.045985 20 H -0.014522 21 H -0.016457 22 H 0.041740 23 C 0.016233 24 H -0.011161 25 H -0.011682 26 H -0.016395 27 C -0.044686 28 H -0.016123 29 H 0.042484 30 H -0.016724 31 O -0.817482 32 H -0.045791 33 H -0.053101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.262426 2 N -0.931043 3 C 0.786048 4 C -0.002593 5 C 0.041668 11 O -0.785663 12 C 0.361650 16 C 1.488851 17 O -0.994130 18 C 0.683547 19 C -0.035224 23 C -0.023006 27 C -0.035050 31 O -0.817482 Electronic spatial extent (au): = 3352.1363 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6960 Y= -1.8855 Z= -0.4380 Tot= 2.0570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.2033 YY= -83.6643 ZZ= -84.8094 XY= -1.2267 XZ= 2.0083 YZ= -2.6497 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0224 YY= -0.4386 ZZ= -1.5838 XY= -1.2267 XZ= 2.0083 YZ= -2.6497 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.5778 YYY= 5.4866 ZZZ= -1.6257 XYY= 14.1611 XXY= -2.2038 XXZ= 5.3430 XZZ= 5.3682 YZZ= 0.4653 YYZ= -5.0022 XYZ= 0.0457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3055.7120 YYYY= -914.3895 ZZZZ= -399.6616 XXXY= -19.3459 XXXZ= 8.6998 YYYX= 29.3736 YYYZ= -10.9603 ZZZX= -1.5052 ZZZY= 2.4029 XXYY= -656.1096 XXZZ= -581.8711 YYZZ= -222.0679 XXYZ= -3.0510 YYXZ= -10.8951 ZZXY= 8.3989 N-N= 1.011800054994D+03 E-N=-3.591353250358D+03 KE= 6.667132751007D+02 Exact polarizability: 140.590 -2.089 117.977 -0.052 1.134 100.641 Approx polarizability: 171.444 -3.072 166.561 -2.874 8.264 147.269 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 --- -2.9630 -1.3613 -0.0011 -0.0011 -0.0009 4.8995 Low frequencies --- 41.8920 47.4403 84.8169 Diagonal vibrational polarizability: 40.5257026 16.1770155 28.3389210 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 -- 41.8896 47.4363 84.8168 Red. masses -- 3.0279 3.7870 3.0753 Frc consts -- 0.0031 0.0050 0.0130 IR Inten -- 0.1825 0.8064 3.5528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.02 0.02 -0.03 0.09 -0.03 -0.13 0.18 2 7 -0.00 -0.03 0.03 0.01 -0.04 0.10 -0.00 -0.07 0.04 3 6 0.01 -0.03 -0.00 0.02 0.01 -0.01 0.01 -0.01 -0.04 4 6 0.05 -0.02 -0.10 0.08 0.05 -0.03 0.08 0.03 -0.06 5 6 0.01 0.02 -0.12 0.04 0.01 0.01 -0.01 -0.06 0.04 6 1 -0.05 0.08 -0.13 -0.02 -0.00 -0.02 -0.12 -0.10 -0.04 7 1 0.05 0.02 -0.18 0.07 0.02 0.03 0.05 -0.04 0.09 8 1 0.11 -0.07 -0.10 0.17 0.07 -0.00 0.20 0.08 -0.01 9 1 0.05 0.00 -0.15 0.08 0.09 -0.11 0.07 0.07 -0.19 10 1 0.04 -0.08 0.04 0.07 0.04 -0.01 0.04 -0.01 -0.03 11 8 -0.05 0.03 0.01 -0.07 0.01 -0.10 -0.08 0.02 -0.09 12 6 -0.06 0.06 0.13 -0.17 -0.06 -0.16 -0.00 0.13 0.16 13 1 -0.01 -0.01 0.19 -0.19 -0.02 -0.19 0.20 0.03 0.27 14 1 -0.08 0.11 0.14 -0.23 -0.05 -0.21 -0.04 0.13 0.13 15 1 -0.08 0.11 0.17 -0.18 -0.16 -0.13 -0.10 0.30 0.30 16 6 0.00 -0.04 0.05 0.01 -0.05 0.11 0.01 -0.01 -0.05 17 8 -0.00 -0.06 0.10 0.01 -0.02 0.07 -0.00 -0.00 -0.04 18 6 0.00 0.01 -0.01 0.02 0.03 -0.03 0.00 0.01 -0.01 19 6 0.10 -0.07 -0.17 0.13 0.09 0.03 -0.01 0.04 0.05 20 1 0.13 -0.21 -0.15 0.23 0.14 0.05 -0.01 0.09 0.04 21 1 0.11 -0.01 -0.24 0.14 0.12 -0.06 -0.02 0.02 0.05 22 1 0.12 -0.04 -0.25 0.11 0.05 0.13 -0.03 0.03 0.08 23 6 -0.01 -0.04 0.09 0.02 0.11 -0.16 -0.02 0.04 -0.05 24 1 0.04 -0.18 0.12 0.09 0.16 -0.14 -0.05 0.09 -0.06 25 1 -0.08 0.02 0.22 -0.06 0.06 -0.20 -0.01 0.01 -0.10 26 1 -0.00 0.01 0.02 0.02 0.15 -0.23 -0.02 0.04 -0.01 27 6 -0.07 0.20 -0.04 -0.10 -0.03 -0.05 0.04 -0.05 0.00 28 1 -0.11 0.26 0.08 -0.19 -0.08 -0.09 0.02 -0.09 -0.05 29 1 -0.07 0.24 -0.11 -0.08 -0.10 0.04 0.08 -0.09 0.03 30 1 -0.07 0.23 -0.12 -0.09 0.03 -0.12 0.05 -0.01 0.04 31 8 0.01 -0.03 0.03 0.01 -0.07 0.15 0.02 0.04 -0.14 32 1 -0.07 0.00 0.00 -0.03 -0.04 0.10 -0.16 -0.26 0.23 33 1 0.05 -0.05 0.00 0.07 -0.05 0.11 0.06 -0.08 0.34 4 5 6 A A A Frequencies -- 100.0281 120.9042 135.6787 Red. masses -- 2.9990 3.4526 3.2609 Frc consts -- 0.0177 0.0297 0.0354 IR Inten -- 0.6691 1.5107 1.1289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.00 -0.11 0.02 0.10 0.02 0.01 -0.02 2 7 -0.02 0.06 -0.00 -0.00 0.03 0.13 -0.00 -0.03 0.07 3 6 0.02 0.04 -0.06 0.05 -0.04 0.06 0.00 0.01 -0.01 4 6 -0.03 0.01 -0.02 0.04 -0.08 -0.09 0.02 0.03 0.02 5 6 -0.07 -0.01 0.02 -0.10 -0.01 -0.10 0.02 -0.03 0.07 6 1 -0.05 -0.08 0.01 -0.21 0.05 -0.15 0.06 -0.12 0.07 7 1 -0.13 -0.02 0.06 -0.09 -0.02 -0.20 -0.03 -0.03 0.15 8 1 -0.06 0.06 -0.00 0.13 -0.13 -0.09 0.04 0.07 0.05 9 1 -0.02 -0.04 -0.02 0.05 -0.11 -0.19 0.02 0.04 -0.00 10 1 0.07 0.10 -0.09 0.15 -0.08 0.11 0.04 0.05 -0.03 11 8 0.04 -0.06 -0.13 0.02 -0.02 0.04 -0.06 -0.04 -0.11 12 6 0.22 0.07 0.02 -0.06 -0.08 -0.03 -0.01 0.02 0.03 13 1 0.57 0.11 0.07 -0.21 -0.09 -0.06 0.30 0.06 0.08 14 1 0.17 -0.08 -0.16 -0.05 -0.02 0.04 -0.11 -0.06 -0.16 15 1 0.05 0.27 0.26 0.01 -0.17 -0.12 -0.17 0.13 0.28 16 6 -0.02 0.03 0.07 0.02 0.11 0.05 -0.00 -0.02 0.04 17 8 -0.00 -0.01 0.11 0.05 0.13 -0.03 0.01 0.09 -0.19 18 6 -0.02 -0.04 0.01 0.02 -0.01 -0.03 0.00 0.03 -0.05 19 6 0.01 -0.05 -0.01 -0.11 -0.04 -0.04 -0.09 0.00 -0.07 20 1 0.11 -0.03 0.02 -0.14 -0.02 -0.05 -0.33 -0.06 -0.13 21 1 0.00 -0.08 -0.10 -0.13 -0.11 -0.00 -0.08 0.08 0.16 22 1 -0.06 -0.03 0.05 -0.16 0.01 -0.06 0.06 -0.01 -0.22 23 6 0.07 -0.06 -0.06 0.15 -0.10 -0.03 -0.01 -0.02 0.05 24 1 0.15 -0.04 -0.04 0.19 -0.08 -0.02 -0.04 -0.09 0.05 25 1 0.06 -0.06 -0.05 0.26 -0.07 -0.01 0.02 0.02 0.11 26 1 0.06 -0.10 -0.14 0.13 -0.23 -0.05 -0.01 -0.03 0.07 27 6 -0.13 -0.06 -0.02 0.01 -0.03 -0.03 0.11 0.06 -0.03 28 1 -0.18 -0.06 -0.01 0.13 0.00 -0.02 0.34 0.13 0.01 29 1 -0.16 -0.06 0.03 -0.08 0.04 -0.05 -0.02 0.19 -0.11 30 1 -0.14 -0.04 -0.10 -0.01 -0.16 -0.03 0.08 -0.17 0.04 31 8 -0.03 0.02 0.09 0.02 0.13 0.02 -0.01 -0.10 0.20 32 1 -0.05 0.07 -0.01 -0.26 0.04 0.15 0.11 0.08 -0.05 33 1 -0.10 0.08 -0.01 -0.04 0.03 0.19 -0.04 -0.02 -0.11 7 8 9 A A A Frequencies -- 162.6987 183.0353 208.0008 Red. masses -- 2.4208 2.1775 1.4353 Frc consts -- 0.0378 0.0430 0.0366 IR Inten -- 1.5712 0.8009 2.7003 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.06 0.01 -0.06 0.14 0.04 0.01 -0.04 2 7 -0.02 -0.06 0.17 -0.01 0.01 -0.02 -0.01 -0.04 0.09 3 6 -0.00 -0.02 0.08 -0.01 0.01 0.02 0.01 -0.00 -0.00 4 6 0.02 -0.01 0.04 0.01 0.02 -0.01 0.03 0.02 0.00 5 6 0.09 0.10 -0.07 0.05 0.12 -0.10 0.04 0.01 0.01 6 1 0.08 0.25 -0.02 -0.11 0.37 -0.11 0.07 -0.01 0.02 7 1 0.15 0.09 -0.20 0.24 0.13 -0.30 0.03 0.01 0.03 8 1 -0.02 -0.10 -0.01 -0.02 -0.07 -0.06 0.05 0.02 0.01 9 1 0.01 0.01 0.11 -0.00 0.05 0.05 0.03 0.03 -0.01 10 1 0.05 0.02 0.06 -0.03 0.01 0.01 0.05 0.04 -0.02 11 8 -0.05 -0.09 -0.03 0.05 -0.01 0.04 -0.03 -0.04 -0.07 12 6 0.01 -0.06 -0.01 0.14 -0.01 -0.06 0.05 0.02 0.01 13 1 0.42 0.12 -0.02 0.11 0.06 -0.11 -0.32 -0.22 0.07 14 1 -0.13 -0.26 -0.34 0.21 -0.07 -0.04 0.28 0.20 0.41 15 1 -0.21 -0.00 0.35 0.17 0.01 -0.12 0.27 0.12 -0.39 16 6 -0.02 0.00 0.01 -0.03 -0.03 0.00 -0.01 -0.01 0.02 17 8 -0.01 -0.01 0.01 -0.03 -0.01 -0.04 -0.02 0.00 0.02 18 6 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.02 0.00 0.00 19 6 -0.02 0.01 0.01 -0.03 0.00 -0.01 -0.04 0.01 0.02 20 1 0.03 0.04 0.03 -0.16 -0.03 -0.04 -0.19 -0.02 -0.03 21 1 -0.04 -0.04 -0.03 -0.02 0.07 0.11 -0.02 0.08 0.16 22 1 -0.08 0.03 0.05 0.06 -0.02 -0.08 0.07 -0.02 -0.06 23 6 -0.02 0.02 -0.00 -0.07 0.02 0.00 -0.01 0.01 -0.01 24 1 -0.06 0.04 -0.02 -0.06 -0.02 0.01 0.12 -0.08 0.03 25 1 -0.00 0.00 -0.03 -0.13 0.02 0.03 -0.15 0.02 0.07 26 1 -0.02 0.01 0.04 -0.06 0.08 -0.02 -0.00 0.08 -0.17 27 6 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.00 -0.00 28 1 -0.06 -0.03 -0.01 0.06 0.03 0.00 0.07 0.04 0.02 29 1 0.05 -0.04 0.02 -0.06 0.05 -0.03 -0.15 0.08 -0.02 30 1 0.01 0.06 0.02 -0.03 -0.07 0.00 -0.07 -0.14 -0.01 31 8 -0.02 0.07 -0.12 -0.04 -0.06 0.05 0.00 0.02 -0.03 32 1 0.10 0.20 -0.08 -0.21 -0.25 0.22 0.10 0.11 -0.07 33 1 0.09 -0.09 -0.20 0.21 -0.04 0.38 0.01 -0.05 -0.15 10 11 12 A A A Frequencies -- 209.3601 238.3799 253.4204 Red. masses -- 1.1546 3.3695 1.1259 Frc consts -- 0.0298 0.1128 0.0426 IR Inten -- 0.9968 7.2466 0.3873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.09 0.08 0.02 -0.01 0.02 -0.00 2 7 -0.00 -0.01 0.03 -0.04 0.04 0.11 0.01 0.01 0.03 3 6 0.00 0.00 -0.00 -0.01 0.03 0.02 0.02 0.01 0.01 4 6 0.02 0.01 0.00 -0.06 -0.00 -0.01 0.03 0.00 -0.02 5 6 0.02 0.01 0.00 -0.11 0.04 -0.02 -0.02 -0.02 0.01 6 1 0.01 0.02 -0.00 -0.12 0.05 -0.03 -0.01 -0.08 -0.01 7 1 0.03 0.01 -0.00 -0.13 0.03 -0.06 -0.06 -0.02 0.05 8 1 0.02 0.01 0.00 -0.07 -0.01 -0.01 0.09 0.01 -0.00 9 1 0.01 0.02 -0.01 -0.04 -0.05 -0.01 0.03 0.01 -0.09 10 1 0.02 0.02 -0.01 0.05 0.06 0.02 0.04 -0.01 0.03 11 8 -0.01 -0.02 -0.03 -0.04 -0.02 -0.04 0.02 0.02 0.02 12 6 0.03 0.01 -0.00 0.03 0.01 -0.01 0.01 0.00 -0.01 13 1 -0.12 -0.09 0.02 -0.09 -0.06 0.01 0.02 0.04 -0.03 14 1 0.13 0.08 0.17 0.13 0.06 0.14 -0.00 -0.02 -0.04 15 1 0.13 0.05 -0.17 0.10 0.08 -0.16 0.00 -0.02 0.01 16 6 -0.01 -0.01 0.01 -0.04 0.01 0.03 -0.00 0.01 0.01 17 8 -0.01 0.02 -0.03 0.04 -0.07 -0.03 0.00 -0.01 -0.00 18 6 -0.01 0.01 -0.01 0.08 -0.04 -0.01 -0.01 -0.02 -0.01 19 6 -0.03 -0.01 -0.02 0.21 -0.04 -0.06 -0.01 -0.02 -0.02 20 1 0.23 0.07 0.05 0.32 -0.11 -0.02 -0.37 -0.14 -0.11 21 1 -0.07 -0.17 -0.27 0.23 0.03 -0.19 0.04 0.19 0.33 22 1 -0.26 0.07 0.12 0.22 -0.06 -0.04 0.30 -0.10 -0.23 23 6 -0.01 -0.01 0.02 -0.06 0.04 0.02 -0.04 -0.00 -0.00 24 1 -0.29 0.17 -0.07 -0.12 0.00 0.00 -0.07 0.00 -0.02 25 1 0.27 -0.05 -0.15 -0.15 0.01 0.01 -0.05 -0.01 -0.02 26 1 -0.03 -0.18 0.35 -0.04 0.17 0.07 -0.03 0.02 0.03 27 6 0.00 0.02 -0.01 0.21 -0.08 0.02 -0.01 -0.02 -0.01 28 1 -0.26 -0.06 -0.04 0.33 -0.10 -0.05 -0.37 -0.15 -0.09 29 1 0.21 -0.14 0.03 0.22 -0.08 -0.00 0.28 -0.26 0.07 30 1 0.05 0.31 -0.02 0.21 -0.16 0.16 0.07 0.37 -0.02 31 8 -0.01 -0.02 0.04 -0.15 0.02 -0.01 -0.01 0.01 0.00 32 1 0.02 0.02 -0.00 -0.12 0.15 0.03 0.01 0.06 -0.01 33 1 0.02 -0.02 -0.01 -0.11 0.06 -0.01 -0.04 0.02 -0.03 13 14 15 A A A Frequencies -- 263.5627 271.0702 318.2032 Red. masses -- 2.1706 1.0705 2.8983 Frc consts -- 0.0888 0.0463 0.1729 IR Inten -- 0.6501 0.0425 2.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.00 0.00 -0.00 -0.04 -0.05 -0.04 2 7 0.03 0.01 0.06 -0.00 -0.00 0.00 -0.06 -0.09 0.05 3 6 0.06 0.00 0.03 0.00 0.00 -0.00 -0.11 -0.01 0.05 4 6 0.14 0.01 -0.09 0.00 -0.00 -0.00 -0.01 0.03 -0.05 5 6 -0.01 -0.08 0.03 -0.00 -0.00 0.00 -0.04 -0.03 -0.01 6 1 0.02 -0.28 -0.03 0.00 -0.01 0.00 -0.04 -0.09 -0.03 7 1 -0.12 -0.08 0.17 -0.01 -0.00 0.00 -0.03 -0.02 0.06 8 1 0.36 0.04 -0.01 0.00 0.00 -0.00 0.14 0.01 -0.02 9 1 0.13 0.07 -0.31 0.00 -0.00 -0.00 -0.03 0.11 -0.17 10 1 0.08 -0.06 0.08 0.00 -0.00 0.00 -0.15 -0.08 0.08 11 8 0.08 0.06 0.09 0.00 0.00 0.00 -0.10 0.06 0.11 12 6 0.05 0.01 -0.04 -0.00 0.00 -0.00 0.10 0.10 -0.11 13 1 0.10 0.14 -0.11 0.00 0.00 -0.00 0.14 0.29 -0.23 14 1 0.02 -0.07 -0.15 -0.00 -0.00 -0.00 0.25 -0.13 -0.14 15 1 0.03 -0.07 0.02 -0.00 -0.00 0.00 0.13 0.18 -0.18 16 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.03 -0.06 -0.00 17 8 -0.02 -0.03 -0.02 -0.00 -0.02 0.04 -0.01 -0.03 -0.02 18 6 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.02 0.01 0.01 19 6 -0.05 -0.01 -0.01 0.04 0.00 -0.00 0.03 0.05 0.07 20 1 0.15 0.05 0.04 -0.17 -0.07 -0.06 -0.01 0.13 0.05 21 1 -0.08 -0.14 -0.20 0.07 0.15 0.18 0.04 0.08 0.14 22 1 -0.22 0.05 0.10 0.22 -0.06 -0.12 0.07 0.01 0.12 23 6 -0.12 0.04 0.01 -0.00 0.01 -0.01 0.16 -0.05 -0.02 24 1 -0.17 0.01 0.00 -0.34 0.28 -0.14 0.27 -0.02 0.01 25 1 -0.20 0.02 0.01 0.36 -0.06 -0.28 0.27 -0.02 -0.00 26 1 -0.11 0.14 0.04 -0.02 -0.21 0.40 0.13 -0.21 -0.11 27 6 -0.04 -0.01 -0.01 -0.03 0.00 -0.01 0.05 0.09 0.01 28 1 0.15 0.05 0.02 0.20 0.09 0.04 0.00 0.12 0.07 29 1 -0.19 0.11 -0.03 -0.23 0.16 -0.05 0.10 0.10 -0.06 30 1 -0.08 -0.23 -0.01 -0.08 -0.26 -0.02 0.06 0.17 0.00 31 8 -0.07 -0.01 -0.02 -0.00 0.01 -0.02 -0.02 -0.05 -0.02 32 1 0.07 0.12 -0.04 0.00 0.01 -0.01 0.01 0.03 -0.06 33 1 -0.07 0.03 -0.10 -0.00 0.00 -0.01 -0.06 -0.10 -0.13 16 17 18 A A A Frequencies -- 334.4147 348.8273 404.7948 Red. masses -- 4.1012 2.5135 2.6784 Frc consts -- 0.2702 0.1802 0.2586 IR Inten -- 10.8891 1.3881 0.4677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.00 -0.00 0.00 -0.03 0.02 0.02 2 7 -0.03 -0.08 0.01 -0.00 -0.01 0.01 0.04 -0.02 0.09 3 6 -0.09 -0.01 0.02 -0.01 -0.00 0.01 0.06 0.03 0.00 4 6 -0.04 0.02 0.00 0.01 0.00 -0.00 -0.08 -0.07 0.04 5 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.02 6 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.05 0.06 0.01 7 1 0.04 0.00 0.01 0.00 0.00 -0.00 -0.05 -0.02 -0.08 8 1 -0.02 -0.00 -0.00 0.03 -0.00 0.00 -0.33 -0.04 -0.02 9 1 -0.05 0.05 0.00 0.01 0.02 -0.02 -0.04 -0.26 0.24 10 1 -0.14 -0.06 0.04 -0.00 -0.00 0.01 0.10 0.02 0.01 11 8 -0.10 0.05 0.06 -0.01 -0.01 0.00 0.01 0.08 -0.02 12 6 0.04 0.09 -0.07 0.00 -0.00 -0.00 -0.02 0.09 -0.04 13 1 0.08 0.22 -0.15 0.01 0.01 -0.01 -0.02 0.11 -0.06 14 1 0.15 -0.08 -0.10 0.01 -0.01 -0.00 -0.01 0.08 -0.05 15 1 0.06 0.15 -0.12 0.00 0.01 -0.00 -0.01 0.07 -0.05 16 6 0.05 0.04 0.04 0.00 0.03 -0.05 0.06 -0.02 0.02 17 8 -0.03 0.10 0.06 0.01 0.07 -0.13 0.06 -0.05 -0.03 18 6 -0.04 0.00 -0.00 0.00 0.01 -0.02 0.03 -0.11 -0.06 19 6 0.01 -0.08 -0.15 0.15 0.08 0.05 -0.02 -0.03 0.12 20 1 0.14 -0.25 -0.09 0.23 0.12 0.07 -0.03 0.22 0.09 21 1 0.02 -0.04 -0.31 0.19 0.25 -0.00 -0.03 -0.09 0.20 22 1 -0.01 -0.02 -0.21 0.25 -0.06 0.17 -0.06 -0.09 0.29 23 6 -0.11 0.03 0.01 -0.01 -0.09 0.17 -0.12 -0.06 -0.03 24 1 -0.17 0.01 -0.01 -0.07 -0.32 0.18 -0.23 -0.10 -0.06 25 1 -0.18 0.01 -0.01 0.04 0.03 0.37 -0.22 -0.09 -0.04 26 1 -0.09 0.13 0.05 -0.01 -0.11 0.21 -0.09 0.10 0.06 27 6 0.02 -0.16 0.02 -0.15 -0.09 -0.05 -0.00 0.08 -0.10 28 1 0.15 -0.22 -0.14 -0.22 -0.13 -0.09 -0.03 0.19 0.10 29 1 -0.00 -0.19 0.09 -0.27 -0.11 0.12 -0.03 0.18 -0.25 30 1 0.01 -0.27 0.15 -0.18 -0.14 -0.22 -0.01 0.11 -0.20 31 8 0.29 0.06 0.05 0.00 0.01 -0.02 0.11 -0.00 0.00 32 1 0.02 -0.01 -0.05 0.00 0.01 0.00 -0.07 0.09 0.03 33 1 -0.02 -0.09 -0.09 -0.00 -0.01 -0.00 -0.04 0.01 -0.00 19 20 21 A A A Frequencies -- 428.9550 458.9043 478.0369 Red. masses -- 2.7501 2.9217 2.7462 Frc consts -- 0.2981 0.3625 0.3697 IR Inten -- 1.3274 2.8180 2.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.01 0.00 -0.00 -0.01 -0.03 0.03 -0.01 2 7 0.04 -0.05 0.08 -0.01 0.00 -0.01 0.02 0.04 -0.07 3 6 0.07 0.01 -0.03 0.00 0.00 -0.02 -0.07 -0.02 0.05 4 6 -0.07 -0.11 0.03 -0.00 0.01 -0.00 0.01 0.03 -0.00 5 6 0.02 -0.07 -0.03 0.00 0.00 0.00 -0.04 0.03 0.01 6 1 0.03 -0.02 -0.00 0.01 -0.01 0.00 -0.05 0.02 0.00 7 1 0.02 -0.07 -0.07 0.00 0.00 0.01 -0.04 0.03 0.01 8 1 -0.40 -0.08 -0.06 -0.00 0.02 -0.00 0.19 -0.00 0.03 9 1 -0.03 -0.32 0.32 -0.00 0.01 -0.00 -0.01 0.14 -0.15 10 1 0.11 -0.02 -0.00 -0.00 0.01 -0.02 -0.11 -0.03 0.05 11 8 0.03 0.11 -0.02 0.03 0.00 0.00 -0.13 -0.07 0.02 12 6 -0.01 0.12 -0.06 -0.00 -0.01 0.01 0.01 -0.03 0.00 13 1 -0.01 0.15 -0.08 -0.01 -0.02 0.01 0.04 -0.00 -0.01 14 1 -0.02 0.09 -0.08 -0.02 0.01 0.00 0.11 -0.11 0.04 15 1 -0.01 0.08 -0.05 -0.00 -0.03 0.02 0.03 0.09 -0.05 16 6 0.02 -0.05 0.01 -0.02 -0.03 0.06 0.06 0.01 -0.02 17 8 0.02 -0.01 -0.00 -0.03 -0.08 0.17 0.12 -0.07 0.02 18 6 0.05 0.10 0.04 -0.02 0.07 -0.15 0.20 0.01 -0.01 19 6 -0.05 0.03 -0.09 -0.06 0.19 -0.04 -0.07 -0.04 0.01 20 1 -0.11 -0.11 -0.09 -0.12 0.40 -0.08 -0.22 0.05 -0.05 21 1 -0.08 -0.08 -0.07 -0.08 0.12 0.07 -0.13 -0.33 0.18 22 1 -0.11 0.15 -0.25 -0.10 0.14 0.08 -0.23 0.12 -0.08 23 6 0.08 0.10 0.07 -0.01 -0.07 0.07 0.03 0.12 0.08 24 1 0.09 0.09 0.08 -0.11 -0.33 0.07 -0.13 0.04 0.04 25 1 0.11 0.12 0.09 0.12 0.09 0.31 -0.10 0.09 0.08 26 1 0.08 0.07 0.06 -0.02 -0.15 0.15 0.07 0.33 0.20 27 6 -0.05 -0.07 0.04 0.10 -0.06 -0.16 -0.04 -0.02 -0.08 28 1 -0.10 -0.16 -0.11 0.22 -0.15 -0.36 -0.17 -0.04 -0.05 29 1 -0.13 -0.14 0.25 0.18 -0.15 -0.11 -0.20 -0.02 0.10 30 1 -0.07 -0.12 -0.04 0.11 -0.10 0.06 -0.07 -0.06 -0.37 31 8 -0.10 -0.04 -0.03 0.01 0.00 0.00 -0.00 -0.01 0.00 32 1 -0.02 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.01 -0.00 33 1 0.04 -0.06 -0.00 0.01 -0.00 -0.00 -0.04 0.07 0.03 22 23 24 A A A Frequencies -- 515.7811 565.7194 638.7401 Red. masses -- 4.3819 4.4648 2.0503 Frc consts -- 0.6868 0.8419 0.4929 IR Inten -- 7.9257 8.5975 1.5073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.04 -0.01 -0.01 -0.20 -0.07 -0.07 -0.08 -0.05 2 7 -0.01 -0.09 0.10 -0.11 -0.14 0.07 -0.00 -0.05 -0.06 3 6 0.03 0.09 -0.02 -0.10 0.01 -0.15 0.05 -0.07 -0.02 4 6 -0.03 0.15 0.02 -0.10 0.14 -0.08 0.10 -0.08 0.13 5 6 -0.18 0.15 0.04 0.06 -0.02 -0.02 -0.06 0.05 0.09 6 1 -0.26 0.27 0.03 0.04 -0.07 -0.04 -0.19 0.52 0.17 7 1 -0.05 0.16 -0.07 0.21 0.04 0.15 0.19 0.02 -0.38 8 1 0.12 0.22 0.09 -0.15 0.16 -0.08 0.33 0.03 0.25 9 1 -0.02 0.12 -0.20 -0.13 0.22 -0.01 0.12 -0.07 -0.18 10 1 -0.04 0.20 -0.12 -0.15 0.05 -0.20 -0.02 -0.06 -0.05 11 8 0.17 0.01 -0.01 0.18 0.04 0.04 0.01 0.03 -0.02 12 6 -0.00 -0.06 0.05 0.01 -0.06 0.05 -0.01 0.06 -0.03 13 1 -0.04 -0.15 0.10 -0.03 -0.09 0.06 -0.01 0.07 -0.03 14 1 -0.15 0.09 0.02 -0.15 0.07 -0.03 -0.01 0.05 -0.03 15 1 -0.03 -0.21 0.13 -0.01 -0.23 0.13 -0.01 0.07 -0.03 16 6 0.02 -0.15 -0.04 -0.04 0.08 0.10 0.01 0.03 -0.00 17 8 -0.03 -0.08 -0.06 0.05 0.09 0.02 0.00 0.04 0.03 18 6 0.00 0.05 0.03 0.13 -0.05 -0.01 0.01 -0.01 -0.00 19 6 -0.03 0.02 -0.04 0.02 -0.07 0.05 0.01 -0.01 0.01 20 1 -0.03 -0.05 -0.03 -0.04 0.00 0.02 0.01 0.00 0.01 21 1 -0.04 -0.03 -0.06 0.00 -0.17 0.14 0.01 -0.00 0.01 22 1 -0.06 0.08 -0.11 -0.03 -0.04 0.05 0.01 -0.02 0.02 23 6 0.06 0.04 0.03 0.00 0.04 0.02 -0.01 -0.01 -0.00 24 1 0.12 0.07 0.04 -0.12 0.01 -0.02 -0.03 -0.01 -0.01 25 1 0.12 0.06 0.03 -0.12 -0.01 -0.01 -0.03 -0.01 -0.01 26 1 0.04 -0.04 -0.02 0.04 0.22 0.12 -0.00 0.02 0.01 27 6 -0.04 -0.02 0.04 0.03 0.00 -0.08 0.01 0.00 -0.01 28 1 -0.04 -0.05 -0.01 -0.06 0.03 0.01 0.01 0.01 -0.01 29 1 -0.09 -0.03 0.13 -0.04 0.03 -0.05 0.02 0.00 -0.03 30 1 -0.05 -0.06 -0.01 0.02 0.02 -0.23 0.01 0.01 -0.01 31 8 0.17 -0.14 -0.07 -0.09 0.12 0.04 -0.06 0.02 0.01 32 1 -0.06 0.20 -0.06 0.05 -0.12 -0.09 0.17 -0.04 -0.14 33 1 -0.25 -0.01 -0.17 0.02 -0.29 -0.15 -0.22 -0.07 -0.20 25 26 27 A A A Frequencies -- 749.7070 764.6170 798.1662 Red. masses -- 4.8707 10.3453 5.3347 Frc consts -- 1.6130 3.5635 2.0024 IR Inten -- 1.8542 17.7081 16.9327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 -0.05 -0.00 0.02 -0.03 -0.05 -0.09 -0.05 2 7 0.13 -0.05 0.03 0.03 0.07 -0.17 0.17 -0.05 -0.05 3 6 -0.00 0.03 0.02 -0.01 -0.03 -0.05 0.14 0.11 0.09 4 6 -0.07 0.10 -0.03 0.01 0.00 0.01 -0.02 0.12 -0.04 5 6 -0.04 0.00 -0.02 -0.02 0.02 0.02 -0.08 0.04 -0.03 6 1 -0.10 0.02 -0.05 -0.00 0.06 0.04 -0.12 -0.12 -0.11 7 1 0.14 0.05 0.07 -0.03 0.00 -0.04 0.04 0.11 0.22 8 1 -0.09 0.10 -0.04 0.03 0.05 0.04 -0.26 0.10 -0.12 9 1 -0.07 0.06 -0.02 0.01 0.01 -0.03 0.04 -0.16 0.15 10 1 -0.05 0.04 0.01 -0.09 -0.06 -0.05 0.04 0.09 0.09 11 8 -0.04 -0.02 0.02 -0.03 -0.01 0.02 -0.10 -0.04 0.03 12 6 0.01 -0.04 0.01 0.00 -0.00 -0.00 0.01 -0.06 0.02 13 1 0.02 -0.02 0.00 0.01 0.02 -0.01 0.04 -0.03 0.00 14 1 0.03 -0.07 0.02 0.06 -0.04 0.02 0.10 -0.14 0.05 15 1 0.01 0.01 -0.00 0.01 0.02 -0.02 0.02 0.02 -0.02 16 6 0.18 0.09 -0.09 0.01 -0.35 0.71 0.15 -0.11 0.02 17 8 0.22 -0.03 0.03 0.10 0.05 -0.18 -0.02 0.27 0.12 18 6 -0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.09 0.03 0.01 19 6 -0.04 0.20 -0.12 -0.02 0.09 -0.05 -0.00 -0.12 0.08 20 1 -0.05 0.24 -0.13 0.00 0.07 -0.04 0.12 -0.21 0.13 21 1 -0.04 0.22 -0.11 -0.02 0.11 -0.08 0.04 0.06 -0.03 22 1 -0.04 0.19 -0.11 0.00 0.08 -0.07 0.13 -0.24 0.13 23 6 -0.11 -0.17 -0.10 -0.04 -0.07 -0.04 0.00 0.03 0.02 24 1 -0.17 -0.20 -0.11 -0.07 -0.06 -0.05 -0.02 0.04 0.01 25 1 -0.17 -0.19 -0.11 -0.07 -0.10 -0.07 -0.02 0.03 0.02 26 1 -0.11 -0.13 -0.07 -0.04 -0.04 -0.03 0.01 0.07 0.04 27 6 -0.06 0.02 0.22 -0.02 0.00 0.11 0.01 -0.01 -0.15 28 1 -0.06 0.03 0.25 -0.09 0.02 0.18 0.13 -0.02 -0.22 29 1 -0.04 0.02 0.21 -0.08 0.04 0.14 0.15 -0.04 -0.25 30 1 -0.06 0.03 0.26 -0.02 0.02 0.01 0.04 0.01 0.06 31 8 -0.09 -0.00 0.04 0.00 0.13 -0.20 -0.12 -0.13 -0.09 32 1 -0.02 -0.01 -0.06 -0.02 -0.08 -0.02 -0.06 -0.04 -0.05 33 1 -0.12 -0.07 -0.08 0.00 0.09 0.05 -0.11 -0.03 -0.04 28 29 30 A A A Frequencies -- 853.0456 866.3222 880.6995 Red. masses -- 2.5242 2.6767 2.4728 Frc consts -- 1.0822 1.1836 1.1300 IR Inten -- 23.7473 39.9765 10.8665 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.00 -0.08 0.04 0.00 0.08 0.11 0.15 2 7 0.02 -0.04 0.03 -0.08 -0.05 -0.03 0.02 0.02 0.03 3 6 -0.14 -0.04 0.02 0.10 -0.03 -0.05 -0.06 -0.07 -0.15 4 6 -0.05 -0.06 0.09 0.14 0.02 0.00 -0.07 -0.03 -0.14 5 6 -0.02 -0.02 -0.05 0.01 0.10 0.02 0.02 -0.02 0.10 6 1 0.20 -0.07 0.06 0.04 -0.20 -0.07 -0.25 0.32 0.05 7 1 -0.32 -0.09 -0.10 -0.16 0.10 0.24 0.24 -0.03 -0.23 8 1 0.35 -0.11 0.18 -0.29 -0.01 -0.14 -0.16 0.13 -0.09 9 1 -0.09 0.21 -0.25 0.17 -0.20 0.39 -0.09 0.03 -0.07 10 1 -0.22 0.10 -0.10 0.06 -0.11 -0.01 0.08 -0.20 -0.03 11 8 0.08 0.01 -0.05 -0.03 0.00 0.03 -0.03 0.01 0.04 12 6 -0.01 0.05 -0.02 0.00 -0.01 0.01 0.01 -0.04 0.02 13 1 -0.03 -0.01 0.02 0.01 0.04 -0.02 0.01 0.02 -0.02 14 1 -0.10 0.16 -0.03 0.05 -0.09 0.00 0.04 -0.09 0.00 15 1 -0.03 0.01 0.03 0.02 -0.01 -0.02 0.02 -0.03 -0.01 16 6 0.03 -0.05 -0.03 -0.06 -0.01 -0.03 0.01 -0.03 -0.02 17 8 0.01 0.15 0.08 -0.11 0.08 0.04 0.01 0.07 0.04 18 6 0.06 -0.00 0.00 0.17 -0.03 -0.01 0.01 0.00 0.00 19 6 0.01 0.02 -0.01 0.03 0.06 -0.04 0.00 0.00 -0.00 20 1 -0.01 0.05 -0.02 -0.09 0.16 -0.09 -0.00 0.01 -0.00 21 1 0.00 -0.02 0.02 -0.01 -0.14 0.09 0.00 -0.01 0.01 22 1 -0.01 0.03 -0.01 -0.09 0.16 -0.08 0.00 0.00 -0.00 23 6 -0.01 -0.06 -0.03 -0.00 -0.09 -0.05 -0.00 -0.02 -0.01 24 1 -0.15 -0.09 -0.07 -0.17 -0.14 -0.09 -0.06 -0.04 -0.03 25 1 -0.15 -0.10 -0.05 -0.17 -0.15 -0.08 -0.06 -0.04 -0.02 26 1 0.02 0.11 0.06 0.04 0.13 0.07 0.01 0.05 0.03 27 6 0.01 -0.00 0.02 0.03 -0.00 0.07 0.00 -0.00 0.00 28 1 -0.02 0.01 0.05 -0.10 0.02 0.17 0.00 0.00 0.00 29 1 -0.01 0.01 0.03 -0.10 0.03 0.17 0.00 -0.00 0.00 30 1 0.00 0.01 -0.03 0.01 -0.00 -0.17 0.00 0.00 -0.01 31 8 -0.03 -0.09 -0.05 0.01 -0.04 -0.01 -0.01 -0.06 -0.03 32 1 -0.26 0.01 0.11 -0.04 -0.05 -0.01 0.50 0.27 0.01 33 1 0.30 0.07 0.22 0.00 -0.03 0.01 -0.27 0.15 -0.18 31 32 33 A A A Frequencies -- 894.2955 932.4447 933.7740 Red. masses -- 3.1940 2.1280 1.6490 Frc consts -- 1.5050 1.0901 0.8472 IR Inten -- 33.2539 9.8328 0.1119 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.13 -0.00 0.13 -0.02 -0.04 -0.01 0.00 0.00 2 7 -0.01 0.10 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.00 3 6 0.05 0.19 0.20 0.07 -0.04 -0.01 -0.00 0.00 0.00 4 6 -0.11 -0.03 -0.05 -0.10 -0.06 -0.09 0.01 0.00 0.00 5 6 -0.02 -0.10 -0.01 -0.11 0.17 0.10 0.01 -0.01 -0.01 6 1 -0.16 0.17 -0.00 0.16 0.03 0.21 -0.01 -0.00 -0.01 7 1 0.34 -0.05 -0.13 -0.24 0.18 0.27 0.02 -0.01 -0.02 8 1 0.17 -0.08 0.01 0.07 0.04 0.01 -0.00 -0.00 -0.00 9 1 -0.08 -0.11 -0.34 -0.04 -0.32 -0.43 0.00 0.02 0.02 10 1 0.16 0.25 0.19 0.17 -0.14 0.08 -0.01 0.01 -0.00 11 8 0.01 -0.02 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.00 12 6 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.08 0.04 0.00 0.03 -0.02 -0.00 -0.00 0.00 14 1 -0.04 0.08 0.02 0.03 -0.04 -0.00 -0.00 0.00 0.00 15 1 -0.02 -0.01 0.03 0.01 0.01 -0.02 -0.00 -0.00 0.00 16 6 -0.08 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 17 8 -0.13 0.04 0.01 0.00 -0.01 -0.00 0.00 0.01 -0.01 18 6 0.13 -0.02 -0.00 -0.01 -0.01 -0.02 0.01 0.06 -0.11 19 6 0.03 0.03 -0.02 -0.00 -0.01 -0.01 0.08 -0.11 0.01 20 1 -0.07 0.09 -0.06 0.00 0.04 -0.01 -0.13 0.18 -0.08 21 1 -0.00 -0.15 0.09 0.00 0.01 0.01 0.01 -0.40 0.30 22 1 -0.08 0.13 -0.07 0.01 -0.04 0.04 -0.11 -0.05 0.13 23 6 0.00 -0.06 -0.03 0.01 0.01 0.00 0.00 0.03 -0.07 24 1 -0.09 -0.08 -0.05 -0.01 -0.01 -0.00 -0.14 -0.32 -0.07 25 1 -0.09 -0.09 -0.05 0.01 0.03 0.03 0.13 0.23 0.23 26 1 0.02 0.07 0.04 0.02 0.04 0.03 -0.01 -0.05 0.10 27 6 0.03 -0.00 0.04 -0.02 -0.00 0.01 -0.09 0.05 0.09 28 1 -0.08 0.01 0.10 0.02 0.01 0.02 0.14 -0.05 -0.18 29 1 -0.09 0.02 0.14 0.03 -0.00 -0.03 0.09 -0.09 0.13 30 1 0.01 -0.01 -0.17 -0.01 0.01 0.08 -0.06 -0.02 0.50 31 8 0.03 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.00 32 1 0.28 -0.02 -0.07 0.07 -0.27 0.00 -0.00 0.01 -0.00 33 1 -0.11 -0.07 -0.15 0.42 -0.13 0.13 -0.03 0.01 -0.01 34 35 36 A A A Frequencies -- 935.2345 954.8848 980.9320 Red. masses -- 1.6449 2.0577 1.1977 Frc consts -- 0.8477 1.1054 0.6790 IR Inten -- 0.1824 47.8635 0.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.04 0.02 -0.06 -0.00 0.00 -0.00 2 7 -0.01 0.01 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.00 3 6 -0.00 0.01 0.02 0.07 0.10 -0.13 0.00 -0.00 0.00 4 6 0.01 -0.00 0.00 0.00 0.03 0.06 -0.00 0.00 -0.00 5 6 0.01 -0.01 -0.01 -0.02 -0.11 -0.04 0.00 0.00 0.00 6 1 -0.03 -0.01 -0.03 0.14 0.19 0.15 0.00 0.00 0.00 7 1 0.04 -0.01 -0.00 -0.11 -0.20 -0.41 0.00 0.00 0.00 8 1 -0.01 -0.04 -0.02 0.03 0.48 0.27 0.00 -0.00 0.00 9 1 0.01 0.00 0.05 0.04 -0.09 -0.13 -0.00 0.00 -0.00 10 1 -0.01 0.03 0.01 0.05 0.09 -0.12 0.00 -0.00 0.00 11 8 0.01 -0.00 -0.01 -0.09 0.04 0.06 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.03 -0.10 0.04 -0.00 0.00 -0.00 13 1 -0.00 -0.01 0.00 0.03 -0.00 -0.01 -0.00 0.00 -0.00 14 1 -0.01 0.02 -0.00 0.12 -0.23 0.03 0.00 0.00 0.00 15 1 -0.00 -0.00 0.01 0.05 -0.07 -0.01 -0.00 0.00 0.00 16 6 -0.02 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 8 0.00 0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 0.00 18 6 -0.02 -0.11 -0.06 0.02 -0.01 -0.01 0.00 0.00 -0.01 19 6 -0.05 0.02 -0.07 0.00 0.00 -0.01 -0.01 -0.04 -0.06 20 1 0.06 0.26 -0.06 -0.01 0.04 -0.02 0.01 0.38 -0.10 21 1 0.01 0.29 -0.06 0.00 0.00 0.01 0.02 0.08 0.12 22 1 0.10 -0.24 0.20 -0.00 -0.00 0.01 0.04 -0.27 0.30 23 6 0.13 0.06 0.04 0.01 0.00 0.00 -0.00 -0.03 0.06 24 1 -0.15 0.03 -0.03 -0.01 -0.00 -0.01 0.14 0.34 0.06 25 1 -0.15 -0.01 0.03 -0.01 -0.01 -0.00 -0.13 -0.24 -0.26 26 1 0.21 0.47 0.26 0.02 0.05 0.02 0.01 0.07 -0.13 27 6 -0.06 -0.05 0.05 -0.00 -0.01 0.01 0.01 0.08 0.00 28 1 0.04 0.10 0.26 -0.01 0.01 0.04 0.02 -0.13 -0.37 29 1 0.13 0.03 -0.30 -0.00 0.01 -0.01 -0.08 -0.09 0.38 30 1 -0.01 0.11 0.27 0.00 0.01 -0.00 -0.03 -0.15 0.00 31 8 0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 32 1 0.03 0.02 -0.01 -0.27 -0.07 0.05 -0.00 0.00 -0.00 33 1 -0.06 -0.00 -0.03 0.26 0.01 0.16 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 991.2851 1044.8573 1064.9277 Red. masses -- 1.8351 1.9892 1.4020 Frc consts -- 1.0625 1.2795 0.9368 IR Inten -- 10.4099 2.3468 0.2375 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.06 0.11 -0.02 0.03 0.00 -0.00 -0.00 2 7 -0.02 -0.04 -0.02 0.03 -0.01 -0.02 0.00 -0.00 0.00 3 6 -0.08 0.12 -0.02 0.05 -0.12 0.04 0.00 -0.00 0.00 4 6 0.11 -0.04 0.02 -0.01 0.13 0.05 -0.00 0.00 0.00 5 6 -0.11 0.02 -0.04 -0.13 -0.03 -0.07 -0.00 0.00 -0.00 6 1 -0.25 -0.13 -0.17 -0.26 -0.05 -0.15 0.00 -0.00 -0.00 7 1 -0.35 -0.04 -0.11 -0.36 -0.11 -0.25 -0.00 0.00 0.00 8 1 -0.05 -0.22 -0.10 -0.13 0.26 0.07 0.00 -0.00 0.00 9 1 0.16 -0.31 0.14 -0.08 0.44 0.25 -0.00 0.00 -0.00 10 1 -0.38 0.30 -0.21 0.21 -0.26 0.17 0.00 -0.00 0.00 11 8 -0.01 0.02 0.00 0.03 -0.04 -0.00 0.00 -0.00 0.00 12 6 0.02 -0.04 0.01 -0.03 0.06 -0.02 -0.00 0.00 -0.00 13 1 0.01 -0.07 0.03 -0.01 0.06 -0.02 0.00 0.00 -0.00 14 1 -0.02 0.01 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 15 1 0.01 -0.05 0.04 -0.02 0.07 -0.03 -0.00 0.00 -0.00 16 6 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 17 8 0.04 -0.01 -0.00 -0.05 -0.01 -0.01 0.00 0.01 -0.02 18 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.03 0.06 19 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.09 0.06 -0.01 20 1 0.00 -0.01 0.01 -0.02 0.06 -0.03 -0.17 0.05 -0.09 21 1 -0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 -0.35 0.16 22 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.19 0.34 -0.18 23 6 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.04 0.07 24 1 0.02 0.01 0.01 0.03 0.01 0.01 0.13 0.30 0.08 25 1 0.02 0.01 0.00 0.03 0.02 0.01 -0.13 -0.22 -0.22 26 1 -0.02 -0.04 -0.02 -0.01 -0.02 -0.01 0.01 0.05 -0.10 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.09 -0.02 -0.06 28 1 0.00 -0.00 -0.02 -0.03 0.01 0.07 0.18 0.03 -0.07 29 1 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.22 -0.05 -0.36 30 1 -0.00 -0.00 0.01 0.01 0.01 -0.04 -0.02 0.07 0.37 31 8 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.00 0.00 -0.00 32 1 0.41 -0.05 -0.04 0.27 -0.06 -0.02 0.00 -0.00 -0.00 33 1 0.03 -0.08 -0.12 0.08 -0.06 -0.05 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1069.7359 1124.8857 1127.3517 Red. masses -- 1.4258 3.1614 3.8400 Frc consts -- 0.9613 2.3569 2.8754 IR Inten -- 0.6809 87.8004 232.2042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.05 0.06 -0.00 -0.05 -0.07 2 7 0.02 -0.01 -0.00 0.15 -0.00 -0.00 -0.06 0.07 0.02 3 6 -0.01 0.00 -0.01 0.02 -0.07 -0.06 -0.08 -0.07 0.12 4 6 -0.01 -0.01 -0.00 -0.08 -0.05 0.10 0.05 0.00 -0.01 5 6 0.01 0.01 0.01 -0.00 0.08 -0.08 -0.03 -0.00 0.05 6 1 0.02 0.00 0.01 0.00 -0.23 -0.17 -0.04 0.07 0.06 7 1 0.04 0.02 0.04 -0.04 0.14 0.32 -0.13 -0.06 -0.14 8 1 0.02 -0.04 -0.01 0.28 -0.36 0.06 -0.11 0.04 -0.04 9 1 -0.00 -0.03 -0.04 -0.16 0.33 -0.14 0.01 0.17 0.27 10 1 -0.06 0.03 -0.03 -0.03 0.06 -0.16 0.42 -0.26 0.36 11 8 -0.00 0.01 -0.00 -0.05 0.17 -0.05 -0.05 0.24 -0.12 12 6 0.00 -0.01 0.00 0.04 -0.14 0.05 0.14 -0.20 0.02 13 1 0.00 -0.01 0.00 0.07 0.03 -0.04 0.06 -0.25 0.06 14 1 0.00 -0.00 0.00 0.11 -0.23 0.05 -0.11 0.14 0.01 15 1 0.00 0.00 0.00 0.07 0.01 -0.06 0.06 -0.16 0.10 16 6 0.02 -0.00 0.00 0.08 0.03 0.03 -0.11 -0.03 -0.02 17 8 -0.01 0.04 0.02 -0.16 -0.05 -0.03 0.12 0.04 0.03 18 6 -0.00 -0.05 -0.03 0.03 -0.01 -0.01 -0.04 0.02 0.00 19 6 0.04 -0.02 -0.08 0.00 0.00 0.00 0.01 -0.00 -0.00 20 1 -0.10 0.38 -0.16 0.00 -0.01 0.00 -0.02 0.02 -0.01 21 1 0.01 -0.13 0.19 0.00 -0.00 0.00 -0.00 -0.04 0.03 22 1 -0.07 -0.08 0.16 -0.01 0.02 -0.02 -0.01 0.00 0.01 23 6 -0.08 0.08 0.04 0.03 -0.01 -0.00 -0.01 0.00 0.00 24 1 0.28 0.13 0.13 -0.04 -0.02 -0.02 0.01 0.02 0.01 25 1 0.28 0.17 0.06 -0.04 -0.02 -0.00 0.00 0.01 0.00 26 1 -0.15 -0.35 -0.19 0.05 0.10 0.06 -0.02 -0.03 -0.02 27 6 0.03 -0.08 0.03 0.01 0.00 -0.00 0.01 -0.01 0.00 28 1 -0.13 0.09 0.40 0.00 -0.00 -0.01 -0.03 -0.00 0.02 29 1 -0.05 0.09 -0.16 -0.01 -0.00 0.04 -0.01 0.02 -0.01 30 1 0.04 0.08 -0.21 0.01 0.00 -0.00 0.00 -0.00 -0.04 31 8 -0.01 -0.01 -0.00 -0.02 0.05 0.02 0.03 -0.05 -0.03 32 1 -0.03 0.03 0.01 0.08 0.27 0.02 -0.01 -0.26 -0.06 33 1 -0.02 0.02 0.01 -0.18 -0.05 -0.13 0.11 -0.02 0.07 43 44 45 A A A Frequencies -- 1141.8005 1186.2061 1195.3857 Red. masses -- 2.4464 1.3101 1.7833 Frc consts -- 1.8791 1.0861 1.5014 IR Inten -- 9.4127 1.0930 76.9305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.11 -0.01 0.01 0.04 0.03 -0.05 -0.09 2 7 -0.15 0.02 -0.05 -0.01 -0.02 -0.03 0.01 0.11 0.09 3 6 0.13 0.06 -0.04 0.02 -0.00 0.02 -0.02 -0.00 -0.09 4 6 -0.07 -0.04 0.07 -0.01 0.01 -0.00 0.02 -0.01 0.04 5 6 0.06 0.03 -0.09 0.01 -0.00 -0.02 -0.04 0.01 0.01 6 1 0.17 -0.20 -0.10 0.10 0.00 0.03 -0.24 -0.06 -0.13 7 1 -0.24 -0.01 0.04 -0.05 -0.01 -0.01 0.17 0.07 0.11 8 1 0.23 -0.07 0.15 -0.01 0.12 0.05 0.07 -0.27 -0.07 9 1 -0.13 0.28 -0.15 0.01 -0.09 -0.05 -0.02 0.17 0.08 10 1 0.33 0.08 -0.01 -0.05 -0.05 0.03 0.13 0.12 -0.13 11 8 -0.02 -0.01 0.01 0.03 0.03 0.04 0.04 -0.02 0.03 12 6 -0.02 0.02 0.04 -0.05 -0.06 -0.10 -0.10 -0.01 0.01 13 1 -0.06 0.18 -0.08 0.37 -0.43 0.24 0.15 0.12 -0.02 14 1 0.10 -0.20 -0.01 0.12 0.09 0.22 0.26 -0.35 0.14 15 1 0.06 -0.08 -0.06 -0.23 0.61 0.02 -0.05 0.38 -0.16 16 6 -0.07 -0.03 -0.02 -0.01 0.00 -0.00 -0.06 -0.02 -0.01 17 8 0.14 0.04 0.03 0.01 0.00 0.00 0.03 0.02 0.01 18 6 -0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.04 0.02 0.01 19 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.01 20 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.02 21 1 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.06 0.04 22 1 0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.02 0.01 0.02 23 6 -0.03 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 24 1 0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.00 -0.01 25 1 0.04 0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 26 1 -0.04 -0.09 -0.05 -0.00 -0.00 -0.00 0.02 0.04 0.02 27 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 28 1 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.02 29 1 0.02 -0.00 -0.03 -0.00 -0.00 0.00 -0.02 0.02 -0.00 30 1 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.07 31 8 0.02 -0.05 -0.02 -0.00 0.00 0.00 0.02 -0.03 -0.02 32 1 0.29 0.16 -0.01 0.01 0.15 0.03 0.02 -0.35 -0.07 33 1 -0.04 -0.35 -0.27 0.02 -0.13 -0.08 -0.04 0.22 0.15 46 47 48 A A A Frequencies -- 1205.9639 1221.4655 1229.8967 Red. masses -- 1.5993 2.9482 1.8941 Frc consts -- 1.3704 2.5916 1.6881 IR Inten -- 234.7892 50.6338 52.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.03 -0.00 -0.17 -0.01 0.05 0.04 0.00 2 7 0.03 0.07 -0.01 0.04 0.19 0.07 -0.05 -0.01 -0.02 3 6 -0.05 -0.07 -0.01 -0.12 0.03 -0.12 -0.00 -0.06 0.05 4 6 0.03 0.05 0.04 0.07 -0.05 0.01 0.01 0.05 0.02 5 6 -0.05 -0.01 -0.06 -0.01 0.07 0.00 -0.05 -0.05 -0.02 6 1 0.04 -0.02 -0.01 0.17 -0.04 0.08 -0.16 0.03 -0.06 7 1 0.24 0.10 0.23 -0.29 0.01 -0.02 0.35 0.06 0.15 8 1 -0.05 0.22 0.11 -0.04 0.09 0.05 -0.02 0.03 0.01 9 1 0.13 -0.43 -0.11 0.05 0.02 0.09 0.07 -0.26 -0.04 10 1 -0.05 -0.07 -0.02 0.29 -0.14 0.11 -0.10 0.02 -0.04 11 8 0.01 -0.01 -0.01 -0.02 -0.05 0.06 0.04 0.04 -0.05 12 6 0.00 0.01 0.02 0.02 0.04 -0.05 -0.04 -0.03 0.05 13 1 -0.06 0.11 -0.06 -0.02 -0.18 0.08 0.03 0.22 -0.10 14 1 -0.02 -0.02 -0.03 -0.13 0.25 -0.04 0.14 -0.28 0.04 15 1 0.03 -0.05 -0.03 -0.05 -0.06 0.11 0.05 0.10 -0.15 16 6 -0.07 -0.01 -0.01 0.05 0.01 0.01 -0.03 0.00 -0.00 17 8 0.03 0.01 0.01 -0.05 0.01 0.00 0.01 0.01 0.01 18 6 -0.10 0.03 0.01 0.14 -0.02 -0.00 0.16 -0.05 -0.02 19 6 0.04 -0.00 -0.01 -0.05 -0.00 0.01 -0.07 0.01 0.02 20 1 -0.08 0.03 -0.04 0.11 -0.03 0.05 0.13 -0.07 0.08 21 1 0.00 -0.16 0.09 -0.00 0.20 -0.10 -0.01 0.24 -0.16 22 1 -0.07 0.06 0.02 0.10 -0.09 -0.01 0.12 -0.08 -0.05 23 6 0.04 -0.02 -0.00 -0.05 0.02 0.01 -0.07 0.03 0.01 24 1 -0.09 0.01 -0.04 0.11 -0.01 0.05 0.15 0.00 0.07 25 1 -0.09 -0.03 0.01 0.12 0.03 -0.03 0.16 0.05 -0.03 26 1 0.06 0.13 0.07 -0.08 -0.17 -0.09 -0.10 -0.22 -0.12 27 6 0.04 -0.01 0.01 -0.05 0.01 -0.01 -0.07 0.02 -0.01 28 1 -0.09 -0.01 0.05 0.12 0.02 -0.04 0.14 0.02 -0.09 29 1 -0.07 0.05 0.03 0.10 -0.06 -0.06 0.12 -0.09 -0.03 30 1 0.02 -0.01 -0.18 -0.02 0.03 0.22 -0.04 0.01 0.29 31 8 0.01 -0.01 -0.00 0.02 -0.05 -0.03 0.00 -0.01 -0.01 32 1 -0.20 0.47 0.09 -0.13 0.29 0.01 -0.12 0.16 0.05 33 1 0.10 -0.26 -0.15 -0.00 -0.27 -0.14 0.14 -0.03 0.01 49 50 51 A A A Frequencies -- 1243.3271 1272.0298 1282.2884 Red. masses -- 1.5232 1.2483 2.6954 Frc consts -- 1.3873 1.1900 2.6112 IR Inten -- 9.6036 16.7756 16.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.03 0.03 -0.02 0.00 0.00 -0.00 2 7 -0.03 -0.01 0.02 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 3 6 0.05 -0.02 -0.06 0.04 0.03 -0.03 -0.00 -0.00 0.00 4 6 -0.03 0.01 0.09 0.01 -0.02 -0.02 0.00 0.00 -0.00 5 6 -0.03 -0.01 -0.07 -0.06 -0.04 0.08 -0.00 -0.00 0.00 6 1 -0.24 -0.13 -0.23 -0.25 0.10 0.02 -0.00 0.00 0.00 7 1 0.39 0.13 0.29 0.19 0.01 0.02 0.01 0.00 0.00 8 1 0.11 -0.04 0.11 0.05 -0.38 -0.17 -0.00 -0.00 -0.00 9 1 -0.00 -0.07 -0.13 -0.08 0.38 0.19 0.00 -0.00 0.00 10 1 0.01 -0.12 0.00 0.07 0.06 -0.04 0.00 -0.01 0.01 11 8 -0.06 -0.01 0.05 -0.02 -0.01 0.02 0.00 0.00 -0.00 12 6 0.07 0.02 -0.07 0.01 0.01 -0.02 0.00 -0.00 0.00 13 1 -0.03 -0.32 0.13 0.00 -0.09 0.04 -0.00 0.00 -0.00 14 1 -0.20 0.39 -0.06 -0.03 0.07 -0.01 0.00 -0.00 0.00 15 1 -0.06 -0.15 0.20 -0.02 -0.03 0.05 0.00 -0.00 -0.00 16 6 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 8 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.02 18 6 0.02 -0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.16 0.30 19 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.09 20 1 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.06 0.38 -0.15 21 1 -0.00 0.03 -0.02 0.00 -0.02 0.01 0.03 0.15 0.09 22 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.13 0.04 0.05 23 6 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.06 -0.11 24 1 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.08 -0.38 -0.08 25 1 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.07 0.27 0.28 26 1 -0.02 -0.03 -0.02 0.01 0.01 0.00 -0.02 -0.14 0.26 27 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.07 28 1 0.02 0.00 -0.02 -0.01 -0.00 0.01 0.10 -0.10 -0.39 29 1 0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.13 -0.08 0.00 30 1 -0.01 -0.00 0.04 0.00 0.00 -0.02 -0.03 -0.15 -0.07 31 8 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 32 1 0.09 -0.18 -0.02 -0.32 0.33 0.08 -0.01 0.01 0.00 33 1 -0.08 0.25 0.10 0.39 -0.33 -0.07 0.01 -0.01 -0.00 52 53 54 A A A Frequencies -- 1293.6582 1329.4975 1360.7401 Red. masses -- 2.7956 1.3841 1.5108 Frc consts -- 2.7565 1.4415 1.6482 IR Inten -- 36.4195 14.8451 27.6491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.05 -0.01 -0.01 0.00 0.03 -0.02 2 7 -0.03 0.00 -0.00 -0.04 -0.06 -0.04 -0.03 -0.03 -0.02 3 6 0.00 -0.01 0.01 -0.06 0.06 -0.03 -0.06 0.07 0.02 4 6 -0.00 0.01 0.00 -0.02 0.06 0.06 0.03 -0.15 -0.02 5 6 -0.00 -0.01 -0.00 0.06 0.01 0.04 0.01 0.04 -0.00 6 1 -0.03 -0.00 -0.02 -0.27 -0.10 -0.20 -0.35 -0.17 -0.29 7 1 0.04 0.00 0.01 -0.18 -0.07 -0.15 0.18 0.11 0.19 8 1 0.00 0.02 0.01 0.11 -0.25 -0.05 -0.07 0.64 0.33 9 1 0.01 -0.04 -0.01 0.07 -0.33 -0.14 -0.05 0.21 0.10 10 1 -0.02 -0.02 0.01 0.47 -0.25 0.30 0.14 0.01 0.12 11 8 0.00 0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.01 12 6 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.01 13 1 0.00 0.01 -0.00 0.02 0.01 0.00 0.02 0.05 -0.02 14 1 0.01 -0.01 0.00 0.04 -0.07 0.01 0.03 -0.06 0.02 15 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.01 0.03 -0.04 16 6 0.02 -0.01 -0.00 0.04 0.00 0.00 0.07 0.01 0.01 17 8 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 18 6 0.08 0.30 0.16 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 19 6 -0.03 -0.09 -0.07 0.01 0.00 0.00 0.01 -0.00 0.00 20 1 0.15 0.22 -0.03 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 21 1 0.03 0.13 0.23 0.00 -0.02 0.00 0.00 -0.01 0.00 22 1 0.03 -0.32 0.30 -0.01 0.01 0.00 -0.02 0.02 -0.00 23 6 -0.00 -0.07 -0.04 0.01 -0.00 0.00 0.01 -0.00 -0.00 24 1 -0.20 -0.15 -0.09 -0.01 0.01 -0.00 -0.00 0.01 -0.00 25 1 -0.20 -0.15 -0.09 -0.01 -0.00 0.01 -0.00 0.00 0.01 26 1 -0.02 -0.09 -0.05 0.01 0.02 0.01 0.01 0.02 0.01 27 6 -0.03 -0.11 -0.04 0.01 -0.00 0.00 0.01 0.00 0.00 28 1 0.14 0.09 0.21 -0.01 -0.00 0.00 -0.02 -0.00 0.01 29 1 0.07 0.06 -0.43 -0.01 0.01 0.01 -0.02 0.01 0.01 30 1 0.04 0.26 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.01 31 8 -0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 32 1 0.01 -0.00 0.00 -0.26 0.21 0.07 -0.03 0.02 -0.00 33 1 0.02 0.00 0.00 -0.17 0.22 0.04 0.12 -0.04 0.02 55 56 57 A A A Frequencies -- 1372.6228 1385.1576 1415.0440 Red. masses -- 1.5391 1.5708 3.0379 Frc consts -- 1.7085 1.7757 3.5839 IR Inten -- 18.7151 66.2928 361.4967 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 -0.11 0.08 0.01 -0.07 0.05 0.01 2 7 -0.04 -0.06 -0.03 -0.02 0.04 0.02 0.23 -0.09 -0.01 3 6 -0.05 0.07 -0.02 -0.05 0.02 -0.03 -0.05 0.13 -0.05 4 6 0.06 -0.02 0.00 -0.00 0.05 0.04 -0.00 -0.04 0.01 5 6 -0.12 -0.03 -0.09 0.00 -0.05 -0.02 -0.00 0.01 -0.00 6 1 0.54 0.20 0.38 -0.01 -0.02 -0.02 0.02 -0.04 -0.01 7 1 0.27 0.11 0.25 0.18 -0.02 0.00 0.05 0.03 0.04 8 1 0.01 -0.09 -0.04 0.09 -0.17 -0.03 0.07 -0.03 0.05 9 1 0.02 0.16 0.18 0.06 -0.23 -0.04 -0.02 0.09 0.05 10 1 0.35 -0.07 0.18 0.09 -0.24 0.18 -0.12 -0.58 0.40 11 8 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.02 0.01 0.01 13 1 0.02 0.01 0.01 0.02 0.00 0.01 0.05 -0.02 0.03 14 1 0.03 -0.06 0.01 0.01 -0.04 -0.01 0.06 -0.11 0.01 15 1 0.01 0.01 -0.02 0.02 -0.00 -0.03 0.03 -0.06 -0.06 16 6 0.05 0.01 0.01 0.12 0.03 0.02 -0.25 -0.04 -0.03 17 8 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 0.04 0.01 0.01 18 6 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.05 -0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 -0.01 20 1 -0.01 0.00 -0.00 -0.03 0.03 -0.01 0.09 -0.11 0.04 21 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.04 -0.06 0.04 22 1 -0.01 0.01 0.00 -0.04 0.04 -0.02 0.10 -0.10 0.06 23 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.03 0.02 24 1 -0.00 0.01 -0.00 0.01 0.03 -0.00 -0.08 -0.14 0.01 25 1 -0.01 -0.00 0.00 0.01 0.02 0.03 -0.07 -0.07 -0.13 26 1 0.00 0.01 0.01 0.02 0.06 0.03 -0.04 -0.19 -0.10 27 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 0.01 0.02 28 1 -0.01 0.00 0.01 -0.03 0.01 0.03 0.09 -0.03 -0.10 29 1 -0.01 0.00 0.01 -0.04 0.01 0.04 0.11 -0.01 -0.10 30 1 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.00 -0.07 31 8 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.06 0.03 32 1 0.06 0.01 0.03 0.41 -0.33 -0.13 0.09 -0.12 -0.05 33 1 -0.21 0.22 0.03 0.46 -0.44 -0.05 0.11 -0.17 -0.04 58 59 60 A A A Frequencies -- 1417.2309 1422.3063 1426.8538 Red. masses -- 1.3405 1.2807 1.3608 Frc consts -- 1.5864 1.5265 1.6324 IR Inten -- 130.9112 17.3774 81.9932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 7 0.08 -0.05 -0.03 0.00 -0.00 -0.00 0.04 -0.02 -0.00 3 6 -0.07 -0.05 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 4 6 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 5 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 6 1 -0.02 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 8 1 -0.04 0.03 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 9 1 0.03 -0.10 -0.05 0.00 -0.00 -0.00 -0.01 0.04 0.01 10 1 0.66 0.60 -0.23 0.00 0.00 -0.00 -0.05 -0.09 0.06 11 8 -0.01 -0.01 0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.00 12 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.07 0.08 -0.06 -0.00 0.00 -0.00 0.01 -0.01 0.01 14 1 -0.09 0.15 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 15 1 -0.04 0.12 0.04 -0.00 0.00 -0.00 0.00 -0.02 -0.00 16 6 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 18 6 0.02 0.00 0.00 -0.00 -0.02 0.03 0.01 0.04 0.02 19 6 -0.01 -0.01 0.00 -0.02 0.09 -0.06 0.01 -0.07 0.03 20 1 0.02 0.02 0.01 0.14 -0.34 0.05 -0.05 0.26 -0.03 21 1 0.01 0.04 -0.00 -0.10 -0.33 0.25 0.08 0.28 -0.11 22 1 -0.00 0.00 -0.01 0.16 -0.22 0.28 -0.14 0.15 -0.18 23 6 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.06 -0.08 -0.05 24 1 0.00 -0.01 0.00 0.03 -0.02 0.00 0.26 0.29 0.02 25 1 0.00 -0.00 -0.01 -0.02 0.02 0.02 0.25 0.16 0.25 26 1 -0.01 -0.02 -0.01 -0.00 -0.03 0.07 0.04 0.37 0.20 27 6 -0.01 -0.00 -0.00 0.03 -0.00 -0.11 0.01 -0.02 -0.07 28 1 0.02 0.01 0.00 -0.16 0.17 0.30 -0.06 0.12 0.22 29 1 0.00 -0.01 0.00 -0.20 -0.10 0.34 -0.16 -0.05 0.20 30 1 0.00 0.02 0.03 0.06 -0.02 0.43 0.05 0.07 0.28 31 8 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 32 1 0.10 -0.08 -0.04 -0.00 -0.00 -0.00 -0.03 0.00 0.01 33 1 0.10 -0.09 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.01 61 62 63 A A A Frequencies -- 1451.1153 1499.8177 1505.6083 Red. masses -- 1.2373 1.0471 1.1423 Frc consts -- 1.5351 1.3878 1.5256 IR Inten -- 24.1381 0.4799 4.7160 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 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -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 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.07 0.00 7 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 0.00 -0.07 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 9 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 10 1 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.08 -0.12 0.05 11 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.02 13 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.16 0.52 -0.33 14 1 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.32 0.56 0.17 15 1 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.04 0.29 -0.13 16 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.02 0.06 -0.04 0.01 0.02 0.03 0.00 -0.00 0.00 20 1 0.14 -0.24 0.05 -0.32 0.06 -0.09 -0.00 0.00 -0.00 21 1 -0.08 -0.24 0.17 -0.04 -0.18 -0.38 -0.00 -0.00 -0.00 22 1 0.15 -0.17 0.18 0.18 -0.14 0.08 0.00 -0.00 -0.00 23 6 -0.06 -0.07 -0.04 0.00 0.02 -0.03 0.00 -0.00 -0.00 24 1 0.28 0.25 0.03 0.25 0.01 0.05 -0.00 0.01 -0.00 25 1 0.27 0.15 0.21 -0.26 -0.04 0.00 -0.00 0.00 0.00 26 1 0.03 0.37 0.20 -0.02 -0.18 0.35 0.00 -0.00 -0.00 27 6 -0.03 0.00 0.07 -0.01 -0.03 -0.00 0.00 -0.00 0.00 28 1 0.15 -0.11 -0.21 0.33 0.02 -0.06 -0.00 -0.00 -0.00 29 1 0.17 0.04 -0.23 -0.19 0.02 0.14 -0.00 0.00 -0.00 30 1 -0.05 0.01 -0.30 0.06 0.41 -0.07 -0.00 -0.00 0.00 31 8 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 33 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 64 65 66 A A A Frequencies -- 1510.3706 1515.4183 1519.9226 Red. masses -- 1.0943 1.0677 1.0476 Frc consts -- 1.4707 1.4446 1.4259 IR Inten -- 4.2692 4.9600 1.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 4 6 -0.05 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 6 1 -0.10 0.26 0.01 0.04 -0.10 -0.00 -0.01 0.02 -0.00 7 1 -0.18 -0.00 0.22 0.06 0.00 -0.09 -0.01 -0.00 0.02 8 1 0.62 0.05 0.18 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 9 1 -0.01 -0.23 0.59 -0.00 0.03 -0.03 0.00 0.00 -0.01 10 1 -0.02 0.00 -0.02 -0.04 -0.05 0.03 0.00 0.00 -0.00 11 8 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.05 -0.01 0.04 -0.00 0.00 -0.00 13 1 -0.07 0.01 -0.03 -0.46 -0.17 0.02 0.02 0.00 0.01 14 1 -0.04 0.01 -0.03 -0.31 -0.18 -0.51 0.00 0.00 0.01 15 1 -0.02 0.08 0.02 0.03 0.56 -0.12 0.01 -0.02 -0.01 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 20 1 -0.00 0.00 -0.00 0.01 0.02 0.00 0.20 0.10 0.05 21 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.06 0.11 22 1 0.00 0.00 -0.00 0.02 -0.00 -0.02 0.10 0.02 -0.18 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 24 1 -0.00 0.00 -0.00 0.01 0.02 -0.00 -0.27 0.49 -0.14 25 1 0.00 0.00 0.00 -0.03 0.00 0.02 -0.30 0.17 0.46 26 1 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.02 -0.27 -0.15 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 28 1 0.00 0.00 0.00 -0.02 -0.00 0.00 0.21 0.09 0.07 29 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.08 -0.14 0.13 30 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.06 -0.12 31 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.01 0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.02 0.01 33 1 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.02 67 68 69 A A A Frequencies -- 1520.5028 1523.9598 1524.9137 Red. masses -- 1.0513 1.0667 1.0941 Frc consts -- 1.4320 1.4597 1.4989 IR Inten -- 0.8588 20.0414 2.8262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.02 0.00 2 7 0.00 -0.00 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 0.01 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 5 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.05 -0.05 -0.04 6 1 -0.01 0.01 -0.00 -0.04 0.09 0.00 -0.23 0.54 0.02 7 1 -0.01 -0.00 0.01 -0.06 -0.00 0.08 -0.33 -0.02 0.47 8 1 0.00 0.00 0.00 -0.04 -0.00 -0.01 -0.23 -0.02 -0.07 9 1 0.00 -0.00 0.00 -0.00 0.02 -0.04 0.01 0.08 -0.23 10 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.03 0.02 11 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 13 1 0.02 0.01 0.00 -0.00 -0.00 0.00 0.08 -0.01 0.03 14 1 0.02 0.01 0.02 -0.03 0.00 -0.03 -0.13 0.03 -0.11 15 1 -0.00 -0.03 0.00 0.01 0.03 -0.03 0.09 0.06 -0.17 16 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.01 -0.03 -0.02 -0.03 -0.02 0.00 0.01 0.00 19 6 -0.02 -0.02 0.00 -0.00 -0.01 -0.03 0.00 0.00 0.01 20 1 0.31 0.11 0.09 0.31 -0.14 0.09 -0.07 0.02 -0.02 21 1 -0.01 -0.00 0.22 0.05 0.22 0.42 -0.01 -0.04 -0.08 22 1 0.06 0.07 -0.24 -0.27 0.18 -0.04 0.05 -0.04 0.02 23 6 0.00 0.02 -0.03 -0.00 0.02 0.01 -0.00 -0.00 -0.00 24 1 0.35 0.03 0.08 0.04 -0.12 0.03 -0.00 0.00 -0.00 25 1 -0.36 -0.07 -0.01 0.05 -0.04 -0.11 0.01 0.00 0.00 26 1 -0.03 -0.25 0.46 0.01 0.03 0.01 0.00 0.01 -0.00 27 6 0.02 0.01 0.02 -0.01 -0.03 0.01 0.00 0.01 -0.00 28 1 -0.31 -0.12 -0.07 0.33 -0.02 -0.14 -0.07 -0.00 0.02 29 1 -0.04 0.16 -0.19 -0.28 0.08 0.15 0.05 -0.01 -0.04 30 1 -0.01 -0.17 0.13 0.08 0.47 -0.05 -0.01 -0.09 0.02 31 8 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 -0.05 -0.04 0.02 -0.11 -0.17 0.04 33 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.05 -0.07 -0.08 -0.17 70 71 72 A A A Frequencies -- 1532.0391 1534.6269 1554.5696 Red. masses -- 1.0563 1.0518 1.0911 Frc consts -- 1.4608 1.4594 1.5536 IR Inten -- 8.4012 0.4852 3.9731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.05 -0.03 2 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 3 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 4 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 5 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.01 6 1 -0.05 0.12 0.01 -0.00 0.01 0.00 -0.06 0.16 0.01 7 1 -0.07 -0.00 0.11 -0.01 -0.00 0.01 -0.11 -0.01 0.14 8 1 -0.09 -0.01 -0.03 -0.01 -0.00 -0.00 -0.10 -0.02 -0.03 9 1 0.00 0.04 -0.09 0.00 0.00 -0.01 0.00 0.05 -0.10 10 1 -0.04 -0.08 0.05 -0.00 -0.01 0.00 -0.02 -0.02 0.01 11 8 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.04 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.49 0.17 -0.25 -0.05 0.02 -0.03 0.01 0.01 -0.00 14 1 0.27 -0.04 0.24 0.03 -0.00 0.03 -0.02 0.01 -0.01 15 1 -0.34 0.17 0.56 -0.04 0.01 0.06 0.01 0.02 -0.03 16 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 17 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 18 6 0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.01 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.00 -0.00 0.00 20 1 -0.02 -0.03 -0.00 0.14 0.28 0.03 0.06 0.05 0.01 21 1 0.01 0.03 0.00 -0.08 -0.28 -0.08 -0.01 -0.03 0.03 22 1 -0.04 0.01 0.03 0.37 -0.09 -0.28 0.04 0.01 -0.07 23 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 24 1 0.02 0.01 0.00 -0.19 -0.02 -0.04 0.01 -0.04 0.01 25 1 -0.03 -0.00 0.00 0.19 0.04 0.01 0.02 -0.01 -0.03 26 1 -0.00 -0.02 0.03 0.01 0.13 -0.25 0.00 0.02 0.01 27 6 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 28 1 0.01 0.02 0.03 -0.13 -0.18 -0.23 0.06 0.04 0.04 29 1 0.04 -0.03 0.01 -0.34 0.30 -0.12 0.03 -0.05 0.05 30 1 -0.01 -0.03 -0.02 0.08 0.22 0.20 -0.00 0.01 -0.04 31 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.03 0.01 0.00 -0.00 -0.00 0.39 0.49 -0.18 33 1 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 0.27 0.22 0.57 73 74 75 A A A Frequencies -- 1556.8468 1775.4098 3027.9978 Red. masses -- 1.0568 11.0503 1.0338 Frc consts -- 1.5092 20.5221 5.5845 IR Inten -- 14.1915 319.8314 43.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 2 7 0.01 -0.00 -0.00 0.07 -0.11 -0.05 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.03 0.04 0.01 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -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 1 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.02 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.00 0.01 -0.01 -0.02 0.06 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.12 -0.02 0.05 0.00 -0.02 -0.02 11 8 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.01 13 1 -0.00 -0.00 0.00 -0.07 -0.02 0.02 -0.13 0.39 0.62 14 1 -0.00 -0.00 -0.01 0.05 -0.05 0.00 0.24 0.17 -0.21 15 1 0.00 0.00 -0.00 -0.05 -0.00 0.06 -0.47 -0.08 -0.29 16 6 -0.01 0.00 0.00 -0.16 0.68 0.35 0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 -0.00 -0.06 -0.03 -0.00 0.00 0.00 18 6 0.04 -0.01 -0.00 -0.02 0.04 0.02 0.00 -0.00 -0.00 19 6 0.03 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 1 -0.24 -0.29 -0.06 -0.03 0.02 -0.01 -0.00 0.00 0.00 21 1 0.06 0.21 -0.06 -0.03 -0.13 -0.04 0.00 0.00 -0.00 22 1 -0.27 0.01 0.34 0.13 -0.10 0.05 -0.00 -0.00 -0.00 23 6 0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 1 -0.11 0.26 -0.07 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 25 1 -0.13 0.10 0.25 -0.01 -0.02 -0.01 0.00 -0.00 0.00 26 1 -0.02 -0.14 -0.07 0.01 0.05 0.03 0.00 -0.00 -0.00 27 6 0.02 -0.01 0.02 -0.00 0.00 0.01 -0.00 0.00 -0.00 28 1 -0.23 -0.20 -0.23 -0.04 0.00 0.02 0.00 -0.00 0.00 29 1 -0.24 0.30 -0.21 0.14 -0.02 -0.10 -0.00 -0.00 -0.00 30 1 0.04 0.07 0.21 -0.03 -0.11 -0.08 0.00 -0.00 0.00 31 8 0.00 -0.00 -0.00 0.06 -0.39 -0.20 0.00 0.00 0.00 32 1 0.07 0.09 -0.03 -0.02 0.09 -0.00 0.00 -0.00 0.00 33 1 0.04 0.04 0.10 -0.02 0.08 0.07 0.00 0.01 -0.00 76 77 78 A A A Frequencies -- 3054.4535 3055.3945 3056.1934 Red. masses -- 1.0634 1.0366 1.0385 Frc consts -- 5.8452 5.7017 5.7148 IR Inten -- 27.4347 12.8023 25.7464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 2 7 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 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.01 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.01 -0.08 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.01 0.02 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.03 20 1 -0.01 0.01 0.04 0.05 -0.02 -0.17 -0.15 0.06 0.46 21 1 0.04 -0.01 -0.00 -0.16 0.04 0.00 0.49 -0.10 -0.01 22 1 -0.01 -0.02 -0.01 0.05 0.07 0.04 -0.14 -0.20 -0.12 23 6 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.01 0.00 24 1 0.03 -0.01 -0.09 -0.13 0.04 0.43 0.03 -0.01 -0.10 25 1 0.02 -0.08 0.05 -0.10 0.39 -0.23 0.02 -0.07 0.04 26 1 -0.09 0.02 0.00 0.46 -0.08 -0.02 -0.09 0.02 0.00 27 6 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.02 0.01 -0.03 28 1 -0.00 0.02 -0.01 0.07 -0.30 0.16 0.09 -0.36 0.19 29 1 -0.01 -0.01 -0.00 0.09 0.14 0.07 0.12 0.17 0.09 30 1 0.02 -0.00 -0.00 -0.33 0.06 0.02 -0.42 0.08 0.03 31 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.11 0.01 0.39 0.02 0.00 0.06 -0.01 -0.00 -0.02 33 1 0.48 0.56 -0.50 0.08 0.09 -0.08 -0.02 -0.03 0.03 79 80 81 A A A Frequencies -- 3063.8338 3066.5379 3081.9267 Red. masses -- 1.0383 1.0703 1.0713 Frc consts -- 5.7426 5.9300 5.9950 IR Inten -- 23.7555 8.4612 18.7414 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 -0.01 0.02 2 7 -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 -0.01 0.02 0.03 -0.01 0.02 0.03 4 6 -0.00 0.00 -0.00 -0.01 0.02 -0.06 -0.00 -0.01 0.01 5 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.03 -0.02 -0.04 6 1 0.00 0.00 -0.00 0.06 0.03 -0.10 -0.32 -0.20 0.55 7 1 0.00 -0.01 0.00 -0.01 0.04 -0.01 -0.08 0.45 -0.09 8 1 -0.00 -0.01 0.01 -0.24 -0.35 0.74 0.04 0.06 -0.13 9 1 0.01 0.00 -0.00 0.30 0.07 -0.01 0.02 0.00 0.00 10 1 0.00 -0.00 -0.00 0.08 -0.21 -0.31 0.10 -0.26 -0.40 11 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.07 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 15 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.08 -0.01 -0.05 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.12 0.04 0.38 0.00 -0.00 -0.01 -0.00 0.00 0.00 21 1 0.38 -0.08 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 22 1 -0.11 -0.16 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.09 0.03 0.31 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 -0.07 0.28 -0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.30 -0.06 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.08 0.33 -0.18 0.00 -0.01 0.00 -0.00 0.00 -0.00 29 1 -0.11 -0.15 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 0.36 -0.07 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.01 0.01 0.00 0.02 -0.06 -0.01 -0.17 33 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.07 0.08 -0.07 82 83 84 A A A Frequencies -- 3082.3159 3088.1163 3100.8933 Red. masses -- 1.0767 1.1030 1.0988 Frc consts -- 6.0272 6.1975 6.2248 IR Inten -- 51.8879 25.2658 26.6479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.08 2 7 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.01 -0.04 -0.05 -0.00 0.01 0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.02 -0.02 -0.02 0.00 0.00 -0.00 0.01 -0.03 0.00 6 1 -0.17 -0.11 0.30 -0.01 -0.00 0.01 -0.03 -0.02 0.05 7 1 -0.07 0.35 -0.07 0.00 -0.01 0.00 -0.07 0.33 -0.06 8 1 -0.09 -0.13 0.28 0.02 0.03 -0.06 0.01 0.02 -0.04 9 1 0.16 0.03 -0.00 -0.03 -0.01 0.00 0.00 -0.00 0.00 10 1 -0.16 0.40 0.60 0.05 -0.13 -0.19 0.00 -0.01 -0.01 11 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.01 -0.01 -0.02 -0.04 -0.03 -0.08 -0.00 -0.00 -0.00 13 1 -0.03 0.08 0.11 -0.12 0.30 0.49 -0.00 0.00 0.01 14 1 -0.01 -0.00 0.00 -0.06 -0.05 0.03 0.00 0.00 -0.00 15 1 0.12 0.02 0.07 0.66 0.11 0.37 0.01 0.00 0.01 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -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 6 -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 -0.01 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 27 6 0.00 -0.00 -0.00 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 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 31 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.04 -0.01 -0.12 -0.00 -0.00 -0.01 0.27 0.04 0.82 33 1 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.20 -0.22 0.17 85 86 87 A A A Frequencies -- 3117.1684 3119.4040 3129.1146 Red. masses -- 1.1025 1.1022 1.1049 Frc consts -- 6.3119 6.3191 6.3740 IR Inten -- 7.8641 20.7958 27.2862 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 -0.01 0.02 2 7 -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 0.03 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 0.05 6 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.28 0.16 -0.47 7 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.14 0.68 -0.12 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.07 -0.01 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 11 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.00 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.04 -0.01 -0.03 -0.05 0.01 0.04 -0.00 0.00 0.00 20 1 -0.12 0.05 0.41 0.15 -0.06 -0.50 0.00 -0.00 -0.00 21 1 -0.42 0.09 -0.00 0.52 -0.11 0.00 0.00 -0.00 0.00 22 1 0.00 -0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.00 23 6 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 -0.00 24 1 0.03 -0.01 -0.09 -0.04 0.01 0.15 -0.01 0.00 0.03 25 1 -0.03 0.11 -0.06 -0.02 0.11 -0.07 0.01 -0.03 0.01 26 1 -0.03 0.00 0.00 -0.27 0.05 0.01 -0.00 0.00 -0.00 27 6 -0.05 0.05 -0.02 -0.04 0.03 -0.01 -0.00 0.00 0.00 28 1 0.10 -0.47 0.26 0.08 -0.34 0.19 0.00 -0.00 0.00 29 1 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.54 -0.09 -0.05 0.40 -0.07 -0.03 0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.01 -0.16 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.10 0.11 -0.09 88 89 90 A A A Frequencies -- 3131.7642 3133.7637 3136.9426 Red. masses -- 1.1031 1.1024 1.1026 Frc consts -- 6.3747 6.3787 6.3924 IR Inten -- 33.5471 50.3445 38.8014 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 7 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 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.01 0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 9 1 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.03 0.05 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.12 -0.19 14 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.62 0.45 -0.53 15 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.22 0.04 0.15 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 20 1 0.02 -0.01 -0.06 0.05 -0.02 -0.16 -0.00 0.00 0.01 21 1 0.04 -0.01 0.00 0.19 -0.04 0.00 -0.01 0.00 -0.00 22 1 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.05 0.08 -0.08 0.03 0.03 0.00 -0.00 -0.00 24 1 0.19 -0.07 -0.61 0.12 -0.04 -0.45 -0.00 0.00 0.01 25 1 -0.15 0.63 -0.35 0.04 -0.24 0.15 -0.00 0.01 -0.00 26 1 -0.10 0.01 0.02 0.75 -0.13 -0.02 -0.02 0.00 0.00 27 6 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 28 1 -0.02 0.10 -0.06 0.03 -0.12 0.07 -0.00 0.00 -0.00 29 1 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.09 0.02 0.01 0.16 -0.03 -0.02 -0.01 0.00 0.00 31 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 33 1 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 3143.4123 3170.7249 3173.6665 Red. masses -- 1.1010 1.0995 1.0989 Frc consts -- 6.4098 6.5127 6.5213 IR Inten -- 25.5821 0.6700 11.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 7 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 -0.08 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 0.12 0.07 -0.21 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 1 -0.03 0.16 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.09 0.14 -0.31 0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.86 0.18 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.04 -0.04 -0.04 -0.04 -0.04 -0.03 20 1 0.00 -0.00 -0.00 -0.06 0.02 0.18 -0.06 0.01 0.16 21 1 -0.00 0.00 -0.00 0.16 -0.04 -0.01 0.16 -0.04 -0.01 22 1 0.00 0.00 0.00 0.34 0.52 0.29 0.32 0.49 0.27 23 6 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 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 27 6 0.00 -0.00 0.00 0.04 0.05 0.02 -0.04 -0.05 -0.02 28 1 -0.00 0.00 -0.00 0.04 -0.15 0.09 -0.04 0.15 -0.09 29 1 0.00 0.00 0.00 -0.32 -0.48 -0.28 0.34 0.51 0.30 30 1 -0.00 0.00 0.00 -0.15 0.03 0.01 0.17 -0.04 -0.01 31 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.02 -0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 8 and mass 15.99491 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Molecular mass: 201.13649 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1469.850781 4339.216265 5048.851973 X 0.999995 -0.002544 0.002076 Y 0.002574 0.999893 -0.014424 Z -0.002039 0.014430 0.999894 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05893 0.01996 0.01716 Rotational constants (GHZ): 1.22784 0.41591 0.35746 Zero-point vibrational energy 763457.0 (Joules/Mol) 182.47061 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.27 68.25 122.03 143.92 173.95 (Kelvin) 195.21 234.09 263.35 299.27 301.22 342.98 364.62 379.21 390.01 457.82 481.15 501.88 582.41 617.17 660.26 687.79 742.09 813.94 919.00 1078.66 1100.11 1148.38 1227.34 1246.44 1267.13 1286.69 1341.58 1343.49 1345.59 1373.87 1411.34 1426.24 1503.32 1532.19 1539.11 1618.46 1622.01 1642.80 1706.69 1719.89 1735.11 1757.42 1769.55 1788.87 1830.17 1844.93 1861.29 1912.85 1957.80 1974.90 1992.93 2035.93 2039.08 2046.38 2052.92 2087.83 2157.90 2166.23 2173.09 2180.35 2186.83 2187.66 2192.64 2194.01 2204.26 2207.99 2236.68 2239.96 2554.42 4356.61 4394.68 4396.03 4397.18 4408.17 4412.06 4434.21 4434.77 4443.11 4461.49 4484.91 4488.13 4502.10 4505.91 4508.79 4513.36 4522.67 4561.97 4566.20 Zero-point correction= 0.290785 (Hartree/Particle) Thermal correction to Energy= 0.306316 Thermal correction to Enthalpy= 0.307261 Thermal correction to Gibbs Free Energy= 0.248282 Sum of electronic and zero-point Energies= -672.664899 Sum of electronic and thermal Energies= -672.649368 Sum of electronic and thermal Enthalpies= -672.648424 Sum of electronic and thermal Free Energies= -672.707402 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 192.216 57.706 124.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.801 Rotational 0.889 2.981 31.843 Vibrational 190.439 51.745 50.487 Vibration 1 0.595 1.980 5.168 Vibration 2 0.595 1.979 4.922 Vibration 3 0.601 1.960 3.776 Vibration 4 0.604 1.949 3.454 Vibration 5 0.609 1.932 3.086 Vibration 6 0.614 1.918 2.864 Vibration 7 0.623 1.888 2.518 Vibration 8 0.631 1.863 2.297 Vibration 9 0.641 1.828 2.061 Vibration 10 0.642 1.826 2.049 Vibration 11 0.656 1.782 1.815 Vibration 12 0.665 1.757 1.707 Vibration 13 0.670 1.740 1.638 Vibration 14 0.675 1.727 1.589 Vibration 15 0.705 1.639 1.319 Vibration 16 0.716 1.607 1.239 Vibration 17 0.726 1.578 1.171 Vibration 18 0.770 1.460 0.945 Vibration 19 0.790 1.407 0.862 Vibration 20 0.817 1.341 0.769 Vibration 21 0.835 1.299 0.715 Vibration 22 0.871 1.215 0.620 Vibration 23 0.922 1.105 0.513 Q Log10(Q) Ln(Q) Total Bot 0.628564-114 -114.201651 -262.959019 Total V=0 0.355009D+20 19.550239 45.016089 Vib (Bot) 0.275978-128 -128.559125 -296.018325 Vib (Bot) 1 0.493851D+01 0.693596 1.597063 Vib (Bot) 2 0.435896D+01 0.639382 1.472233 Vib (Bot) 3 0.242623D+01 0.384932 0.886339 Vib (Bot) 4 0.205169D+01 0.312111 0.718662 Vib (Bot) 5 0.168989D+01 0.227857 0.524661 Vib (Bot) 6 0.150037D+01 0.176200 0.405715 Vib (Bot) 7 0.124154D+01 0.093959 0.216349 Vib (Bot) 8 0.109617D+01 0.039880 0.091826 Vib (Bot) 9 0.955643D+00 -0.019704 -0.045371 Vib (Bot) 10 0.948924D+00 -0.022769 -0.052426 Vib (Bot) 11 0.823161D+00 -0.084515 -0.194604 Vib (Bot) 12 0.768894D+00 -0.114134 -0.262802 Vib (Bot) 13 0.735648D+00 -0.133330 -0.307004 Vib (Bot) 14 0.712567D+00 -0.147174 -0.338881 Vib (Bot) 15 0.591395D+00 -0.228123 -0.525272 Vib (Bot) 16 0.557202D+00 -0.253988 -0.584828 Vib (Bot) 17 0.529315D+00 -0.276286 -0.636172 Vib (Bot) 18 0.438761D+00 -0.357772 -0.823799 Vib (Bot) 19 0.406524D+00 -0.390914 -0.900113 Vib (Bot) 20 0.370975D+00 -0.430656 -0.991622 Vib (Bot) 21 0.350449D+00 -0.455375 -1.048539 Vib (Bot) 22 0.314159D+00 -0.502851 -1.157857 Vib (Bot) 23 0.273201D+00 -0.563517 -1.297546 Vib (V=0) 0.155871D+06 5.192764 11.956782 Vib (V=0) 1 0.546375D+01 0.737491 1.698136 Vib (V=0) 2 0.488754D+01 0.689090 1.586689 Vib (V=0) 3 0.297722D+01 0.473810 1.090989 Vib (V=0) 4 0.261173D+01 0.416929 0.960014 Vib (V=0) 5 0.226230D+01 0.354551 0.816384 Vib (V=0) 6 0.208149D+01 0.318375 0.733086 Vib (V=0) 7 0.183844D+01 0.264449 0.608915 Vib (V=0) 8 0.170482D+01 0.231679 0.533461 Vib (V=0) 9 0.157854D+01 0.198256 0.456502 Vib (V=0) 10 0.157259D+01 0.196616 0.452726 Vib (V=0) 11 0.146312D+01 0.165279 0.380569 Vib (V=0) 12 0.141717D+01 0.151421 0.348661 Vib (V=0) 13 0.138948D+01 0.142853 0.328931 Vib (V=0) 14 0.137049D+01 0.136876 0.315168 Vib (V=0) 15 0.127443D+01 0.105317 0.242502 Vib (V=0) 16 0.124865D+01 0.096440 0.222061 Vib (V=0) 17 0.122813D+01 0.089245 0.205493 Vib (V=0) 18 0.116522D+01 0.066406 0.152906 Vib (V=0) 19 0.114441D+01 0.058581 0.134887 Vib (V=0) 20 0.112259D+01 0.050222 0.115641 Vib (V=0) 21 0.111059D+01 0.045552 0.104887 Vib (V=0) 22 0.109050D+01 0.037627 0.086641 Vib (V=0) 23 0.106977D+01 0.029291 0.067445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112122D+09 8.049690 18.535097 Rotational 0.203135D+07 6.307784 14.524210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010788 -0.000003113 0.000005880 2 7 0.000001477 -0.000000519 -0.000008597 3 6 0.000003581 0.000018987 0.000006230 4 6 0.000007396 -0.000000528 0.000000815 5 6 -0.000000506 0.000001009 -0.000005553 6 1 -0.000000201 -0.000002160 -0.000002119 7 1 0.000001061 0.000001335 0.000002529 8 1 -0.000002200 0.000000114 0.000001668 9 1 -0.000002385 -0.000003989 -0.000001295 10 1 0.000000401 -0.000000137 -0.000004253 11 8 -0.000001220 -0.000015540 -0.000000872 12 6 -0.000006338 -0.000004328 0.000005044 13 1 0.000003719 0.000003472 -0.000003656 14 1 -0.000001889 0.000000995 -0.000001582 15 1 0.000003100 0.000001757 -0.000002224 16 6 -0.000013684 -0.000004889 -0.000010341 17 8 0.000023930 0.000010267 -0.000006317 18 6 -0.000028262 -0.000009568 0.000019551 19 6 0.000007879 -0.000006234 -0.000008017 20 1 0.000000079 0.000000689 0.000001578 21 1 0.000000094 0.000000800 -0.000000120 22 1 -0.000002684 0.000002560 -0.000001162 23 6 0.000007295 0.000004599 0.000004990 24 1 -0.000003314 -0.000002493 -0.000002496 25 1 -0.000001392 0.000001353 0.000000634 26 1 0.000001092 -0.000000027 -0.000000558 27 6 0.000005792 0.000008179 -0.000011062 28 1 -0.000001039 0.000000461 0.000003599 29 1 -0.000003664 -0.000002215 0.000002850 30 1 0.000001442 -0.000001195 0.000003751 31 8 0.000001621 0.000000680 0.000010198 32 1 0.000005356 -0.000001570 0.000000822 33 1 0.000004250 0.000001249 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028262 RMS 0.000006558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020051 RMS 0.000002923 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 --- 0.00182 0.00226 0.00302 0.00327 0.00347 Eigenvalues --- 0.00487 0.00573 0.00678 0.00714 0.01487 Eigenvalues --- 0.02198 0.02366 0.02529 0.03859 0.04189 Eigenvalues --- 0.04274 0.04597 0.04696 0.04699 0.04714 Eigenvalues --- 0.04761 0.04806 0.04895 0.04923 0.05360 Eigenvalues --- 0.05882 0.06192 0.06398 0.06511 0.07220 Eigenvalues --- 0.07232 0.07659 0.08067 0.08560 0.08958 Eigenvalues --- 0.09049 0.09597 0.10104 0.12051 0.12548 Eigenvalues --- 0.12654 0.13188 0.13543 0.13735 0.14444 Eigenvalues --- 0.14535 0.15039 0.15365 0.15441 0.18547 Eigenvalues --- 0.18715 0.18817 0.18982 0.19318 0.21226 Eigenvalues --- 0.22283 0.23195 0.24126 0.24203 0.25349 Eigenvalues --- 0.26011 0.27728 0.27973 0.27977 0.28505 Eigenvalues --- 0.29518 0.31274 0.32168 0.32882 0.33042 Eigenvalues --- 0.33206 0.33555 0.33747 0.33883 0.33925 Eigenvalues --- 0.34005 0.34034 0.34130 0.34279 0.34291 Eigenvalues --- 0.34395 0.34483 0.34826 0.34857 0.34970 Eigenvalues --- 0.35414 0.35548 0.37305 0.37964 0.43145 Eigenvalues --- 0.50610 0.52507 0.82019 Angle between quadratic step and forces= 69.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025111 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78461 -0.00000 0.00000 -0.00002 -0.00002 2.78459 R2 2.90878 0.00000 0.00000 0.00002 0.00002 2.90880 R3 2.06798 -0.00000 0.00000 -0.00001 -0.00001 2.06796 R4 2.07252 -0.00000 0.00000 -0.00001 -0.00001 2.07251 R5 2.76775 0.00000 0.00000 0.00002 0.00002 2.76778 R6 2.58815 0.00001 0.00000 0.00002 0.00002 2.58818 R7 2.89232 0.00000 0.00000 0.00001 0.00001 2.89233 R8 2.07068 -0.00000 0.00000 -0.00001 -0.00001 2.07067 R9 2.67385 -0.00001 0.00000 -0.00006 -0.00006 2.67379 R10 2.90708 0.00000 0.00000 0.00001 0.00001 2.90708 R11 2.07226 -0.00000 0.00000 0.00000 0.00000 2.07226 R12 2.06408 -0.00000 0.00000 -0.00001 -0.00001 2.06407 R13 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 R14 2.06713 -0.00000 0.00000 -0.00001 -0.00001 2.06712 R15 2.68281 0.00000 0.00000 0.00001 0.00001 2.68282 R16 2.07624 -0.00000 0.00000 -0.00001 -0.00001 2.07623 R17 2.06605 -0.00000 0.00000 -0.00000 -0.00000 2.06605 R18 2.07330 -0.00000 0.00000 -0.00001 -0.00001 2.07328 R19 2.56357 -0.00001 0.00000 -0.00004 -0.00004 2.56354 R20 2.31209 0.00001 0.00000 0.00002 0.00002 2.31211 R21 2.78028 0.00002 0.00000 0.00012 0.00012 2.78040 R22 2.89611 -0.00001 0.00000 -0.00005 -0.00005 2.89606 R23 2.89358 -0.00000 0.00000 -0.00002 -0.00002 2.89356 R24 2.89612 -0.00000 0.00000 -0.00004 -0.00004 2.89609 R25 2.07066 -0.00000 0.00000 -0.00000 -0.00000 2.07066 R26 2.07102 -0.00000 0.00000 0.00000 0.00000 2.07102 R27 2.06146 -0.00000 0.00000 -0.00001 -0.00001 2.06145 R28 2.06903 -0.00000 0.00000 -0.00000 -0.00000 2.06903 R29 2.06915 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R30 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06943 R31 2.07076 -0.00000 0.00000 -0.00001 -0.00001 2.07075 R32 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R33 2.07106 -0.00000 0.00000 0.00000 0.00000 2.07107 A1 1.80461 0.00000 0.00000 0.00001 0.00001 1.80462 A2 1.94034 0.00000 0.00000 0.00001 0.00001 1.94036 A3 1.91817 0.00000 0.00000 0.00002 0.00002 1.91819 A4 1.97198 -0.00000 0.00000 -0.00004 -0.00004 1.97194 A5 1.95200 -0.00000 0.00000 -0.00003 -0.00003 1.95197 A6 1.87697 0.00000 0.00000 0.00003 0.00003 1.87700 A7 1.96450 -0.00000 0.00000 -0.00000 -0.00000 1.96450 A8 2.16950 0.00000 0.00000 -0.00000 -0.00000 2.16950 A9 2.11869 -0.00000 0.00000 -0.00002 -0.00002 2.11867 A10 1.78901 -0.00000 0.00000 -0.00002 -0.00002 1.78899 A11 1.89743 -0.00000 0.00000 -0.00002 -0.00002 1.89740 A12 1.98119 0.00000 0.00000 0.00001 0.00001 1.98121 A13 2.00827 -0.00000 0.00000 -0.00004 -0.00004 2.00823 A14 1.86628 0.00000 0.00000 0.00003 0.00003 1.86631 A15 1.92068 0.00000 0.00000 0.00003 0.00003 1.92071 A16 1.79446 -0.00000 0.00000 -0.00000 -0.00000 1.79445 A17 1.90789 -0.00000 0.00000 -0.00005 -0.00005 1.90785 A18 1.94194 0.00000 0.00000 0.00004 0.00004 1.94199 A19 1.93320 0.00000 0.00000 -0.00002 -0.00002 1.93319 A20 1.98634 0.00000 0.00000 0.00002 0.00002 1.98636 A21 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89765 A22 1.80488 -0.00000 0.00000 -0.00001 -0.00001 1.80487 A23 1.92419 0.00000 0.00000 0.00001 0.00001 1.92420 A24 1.95498 0.00000 0.00000 0.00001 0.00001 1.95499 A25 1.91096 0.00000 0.00000 0.00002 0.00002 1.91097 A26 1.97926 -0.00000 0.00000 -0.00001 -0.00001 1.97926 A27 1.88865 -0.00000 0.00000 -0.00001 -0.00001 1.88863 A28 2.00419 -0.00000 0.00000 -0.00001 -0.00001 2.00418 A29 1.94661 -0.00000 0.00000 -0.00001 -0.00001 1.94660 A30 1.85633 0.00000 0.00000 -0.00000 -0.00000 1.85633 A31 1.95302 -0.00000 0.00000 -0.00001 -0.00001 1.95301 A32 1.91175 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A33 1.88893 0.00000 0.00000 0.00005 0.00005 1.88898 A34 1.90671 -0.00000 0.00000 -0.00002 -0.00002 1.90669 A35 1.91990 0.00000 0.00000 0.00001 0.00001 1.91991 A36 2.16675 -0.00000 0.00000 -0.00002 -0.00002 2.16673 A37 2.19653 0.00000 0.00000 0.00001 0.00001 2.19654 A38 2.11234 -0.00001 0.00000 -0.00004 -0.00004 2.11231 A39 1.92162 -0.00000 0.00000 -0.00003 -0.00003 1.92159 A40 1.78853 0.00000 0.00000 -0.00003 -0.00003 1.78850 A41 1.92145 -0.00000 0.00000 -0.00002 -0.00002 1.92142 A42 1.93226 -0.00000 0.00000 0.00001 0.00001 1.93227 A43 1.96010 0.00000 0.00000 0.00005 0.00005 1.96015 A44 1.93261 0.00000 0.00000 0.00001 0.00001 1.93262 A45 1.92472 0.00000 0.00000 0.00001 0.00001 1.92472 A46 1.91295 -0.00000 0.00000 -0.00000 -0.00000 1.91294 A47 1.93798 0.00000 0.00000 0.00003 0.00003 1.93801 A48 1.88565 -0.00000 0.00000 -0.00001 -0.00001 1.88564 A49 1.90153 -0.00000 0.00000 -0.00002 -0.00002 1.90151 A50 1.90007 -0.00000 0.00000 -0.00001 -0.00001 1.90006 A51 1.93187 0.00001 0.00000 0.00005 0.00005 1.93192 A52 1.93191 0.00000 0.00000 0.00001 0.00001 1.93191 A53 1.92186 -0.00000 0.00000 -0.00001 -0.00001 1.92185 A54 1.89117 -0.00000 0.00000 -0.00001 -0.00001 1.89116 A55 1.89319 -0.00000 0.00000 -0.00002 -0.00002 1.89317 A56 1.89280 -0.00000 0.00000 -0.00002 -0.00002 1.89278 A57 1.92478 0.00000 0.00000 0.00002 0.00002 1.92481 A58 1.93738 0.00000 0.00000 0.00003 0.00003 1.93741 A59 1.91340 0.00000 0.00000 0.00001 0.00001 1.91342 A60 1.90130 -0.00000 0.00000 -0.00000 -0.00000 1.90130 A61 1.88547 -0.00000 0.00000 -0.00001 -0.00001 1.88546 A62 1.90058 -0.00001 0.00000 -0.00006 -0.00006 1.90052 D1 -0.07298 0.00000 0.00000 0.00003 0.00003 -0.07295 D2 -2.95386 0.00000 0.00000 0.00014 0.00014 -2.95372 D3 -2.19385 0.00000 0.00000 0.00006 0.00006 -2.19379 D4 1.20846 0.00000 0.00000 0.00017 0.00017 1.20863 D5 2.01332 -0.00000 0.00000 0.00000 0.00000 2.01332 D6 -0.86756 -0.00000 0.00000 0.00012 0.00012 -0.86744 D7 0.46105 0.00000 0.00000 0.00000 0.00000 0.46105 D8 -1.58049 -0.00000 0.00000 -0.00001 -0.00001 -1.58050 D9 2.59854 -0.00000 0.00000 -0.00001 -0.00001 2.59853 D10 2.56048 0.00000 0.00000 0.00000 0.00000 2.56048 D11 0.51894 -0.00000 0.00000 -0.00001 -0.00001 0.51893 D12 -1.58522 0.00000 0.00000 -0.00001 -0.00001 -1.58522 D13 -1.60185 -0.00000 0.00000 -0.00001 -0.00001 -1.60185 D14 2.63980 -0.00000 0.00000 -0.00002 -0.00002 2.63978 D15 0.53565 -0.00000 0.00000 -0.00002 -0.00002 0.53563 D16 -0.34605 -0.00000 0.00000 -0.00004 -0.00004 -0.34609 D17 -2.47932 0.00000 0.00000 0.00002 0.00002 -2.47930 D18 1.66014 0.00000 0.00000 -0.00001 -0.00001 1.66013 D19 2.54343 -0.00000 0.00000 -0.00015 -0.00015 2.54328 D20 0.41016 0.00000 0.00000 -0.00008 -0.00008 0.41008 D21 -1.73357 0.00000 0.00000 -0.00011 -0.00011 -1.73368 D22 -0.13867 -0.00000 0.00000 -0.00014 -0.00014 -0.13881 D23 3.00699 -0.00000 0.00000 -0.00010 -0.00010 3.00689 D24 -2.99764 -0.00000 0.00000 -0.00002 -0.00002 -2.99766 D25 0.14802 -0.00000 0.00000 0.00002 0.00002 0.14804 D26 0.61895 0.00000 0.00000 0.00005 0.00005 0.61900 D27 -1.43546 0.00000 0.00000 0.00009 0.00009 -1.43537 D28 2.75162 0.00000 0.00000 0.00010 0.00010 2.75172 D29 2.67510 -0.00000 0.00000 -0.00001 -0.00001 2.67509 D30 0.62069 -0.00000 0.00000 0.00003 0.00003 0.62072 D31 -1.47541 -0.00000 0.00000 0.00004 0.00004 -1.47537 D32 -1.46930 -0.00000 0.00000 0.00002 0.00002 -1.46928 D33 2.75947 0.00000 0.00000 0.00007 0.00007 2.75953 D34 0.66337 0.00000 0.00000 0.00007 0.00007 0.66344 D35 1.21686 -0.00000 0.00000 -0.00014 -0.00014 1.21673 D36 -3.10657 -0.00000 0.00000 -0.00013 -0.00013 -3.10670 D37 -0.91400 -0.00000 0.00000 -0.00014 -0.00014 -0.91414 D38 -0.67414 0.00000 0.00000 -0.00003 -0.00003 -0.67417 D39 1.37669 0.00000 0.00000 -0.00002 -0.00002 1.37667 D40 -2.79537 0.00000 0.00000 -0.00003 -0.00003 -2.79540 D41 1.36231 -0.00000 0.00000 -0.00009 -0.00009 1.36222 D42 -2.87005 -0.00000 0.00000 -0.00008 -0.00008 -2.87013 D43 -0.75892 -0.00000 0.00000 -0.00010 -0.00010 -0.75902 D44 -2.77654 -0.00000 0.00000 -0.00009 -0.00009 -2.77663 D45 -0.72571 -0.00000 0.00000 -0.00008 -0.00008 -0.72580 D46 1.38542 -0.00000 0.00000 -0.00010 -0.00010 1.38532 D47 0.95693 0.00000 0.00000 0.00043 0.00043 0.95735 D48 3.04035 0.00000 0.00000 0.00041 0.00041 3.04076 D49 -1.16193 -0.00000 0.00000 0.00038 0.00038 -1.16155 D50 -3.12639 -0.00000 0.00000 -0.00030 -0.00030 -3.12669 D51 0.01104 -0.00000 0.00000 -0.00033 -0.00033 0.01071 D52 1.07870 0.00000 0.00000 0.00017 0.00017 1.07886 D53 3.13500 -0.00000 0.00000 0.00015 0.00015 3.13515 D54 -1.09157 -0.00000 0.00000 0.00014 0.00014 -1.09143 D55 0.95200 -0.00000 0.00000 -0.00007 -0.00007 0.95194 D56 3.02579 -0.00000 0.00000 -0.00008 -0.00008 3.02571 D57 -1.15750 -0.00000 0.00000 -0.00007 -0.00007 -1.15758 D58 -1.01322 0.00000 0.00000 -0.00002 -0.00002 -1.01324 D59 1.06057 0.00000 0.00000 -0.00004 -0.00004 1.06053 D60 -3.12272 0.00000 0.00000 -0.00003 -0.00003 -3.12275 D61 3.09979 -0.00000 0.00000 -0.00009 -0.00009 3.09971 D62 -1.10960 -0.00000 0.00000 -0.00010 -0.00010 -1.10970 D63 0.99029 -0.00000 0.00000 -0.00009 -0.00009 0.99020 D64 -1.04928 -0.00000 0.00000 -0.00007 -0.00007 -1.04935 D65 1.04796 0.00000 0.00000 -0.00005 -0.00005 1.04791 D66 3.14070 -0.00000 0.00000 -0.00008 -0.00008 3.14063 D67 0.99945 -0.00000 0.00000 -0.00011 -0.00011 0.99933 D68 3.09669 -0.00000 0.00000 -0.00009 -0.00009 3.09659 D69 -1.09376 -0.00000 0.00000 -0.00012 -0.00012 -1.09388 D70 -3.09796 0.00000 0.00000 -0.00004 -0.00004 -3.09799 D71 -1.00072 0.00000 0.00000 -0.00002 -0.00002 -1.00074 D72 1.09202 0.00000 0.00000 -0.00004 -0.00004 1.09198 D73 -0.95625 0.00000 0.00000 0.00005 0.00005 -0.95620 D74 1.15261 0.00000 0.00000 0.00009 0.00009 1.15270 D75 -3.03013 -0.00000 0.00000 0.00005 0.00005 -3.03009 D76 -3.10414 0.00000 0.00000 0.00008 0.00008 -3.10406 D77 -0.99528 0.00000 0.00000 0.00011 0.00011 -0.99516 D78 1.10517 -0.00000 0.00000 0.00007 0.00007 1.10523 D79 1.00907 -0.00000 0.00000 0.00002 0.00002 1.00908 D80 3.11792 0.00000 0.00000 0.00005 0.00005 3.11798 D81 -1.06482 -0.00000 0.00000 0.00001 0.00001 -1.06481 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000881 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-7.672971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5393 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,33) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4646 -DE/DX = 0.0 ! ! R6 R(2,16) 1.3696 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0958 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4149 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5384 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0923 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4197 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0933 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3566 -DE/DX = 0.0 ! ! R20 R(16,31) 1.2235 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4713 -DE/DX = 0.0 ! ! R22 R(18,19) 1.5326 -DE/DX = 0.0 ! ! R23 R(18,23) 1.5312 -DE/DX = 0.0 ! ! R24 R(18,27) 1.5326 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0957 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0959 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0909 -DE/DX = 0.0 ! ! R28 R(23,24) 1.0949 -DE/DX = 0.0 ! ! R29 R(23,25) 1.0949 -DE/DX = 0.0 ! ! R30 R(23,26) 1.0951 -DE/DX = 0.0 ! ! R31 R(27,28) 1.0958 -DE/DX = 0.0 ! ! R32 R(27,29) 1.0909 -DE/DX = 0.0 ! ! R33 R(27,30) 1.096 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.3968 -DE/DX = 0.0 ! ! A2 A(2,1,32) 111.1735 -DE/DX = 0.0 ! ! A3 A(2,1,33) 109.9029 -DE/DX = 0.0 ! ! A4 A(5,1,32) 112.9861 -DE/DX = 0.0 ! ! A5 A(5,1,33) 111.8415 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.5423 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5578 -DE/DX = 0.0 ! ! A8 A(1,2,16) 124.3031 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.3922 -DE/DX = 0.0 ! ! A10 A(2,3,4) 102.5026 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.7145 -DE/DX = 0.0 ! ! A12 A(2,3,11) 113.514 -DE/DX = 0.0 ! ! A13 A(4,3,10) 115.0652 -DE/DX = 0.0 ! ! A14 A(4,3,11) 106.9297 -DE/DX = 0.0 ! ! A15 A(10,3,11) 110.047 -DE/DX = 0.0 ! ! A16 A(3,4,5) 102.8149 -DE/DX = 0.0 ! ! A17 A(3,4,8) 109.3142 -DE/DX = 0.0 ! ! A18 A(3,4,9) 111.2651 -DE/DX = 0.0 ! ! A19 A(5,4,8) 110.7644 -DE/DX = 0.0 ! ! A20 A(5,4,9) 113.8089 -DE/DX = 0.0 ! ! A21 A(8,4,9) 108.7277 -DE/DX = 0.0 ! ! A22 A(1,5,4) 103.4121 -DE/DX = 0.0 ! ! A23 A(1,5,6) 110.2477 -DE/DX = 0.0 ! ! A24 A(1,5,7) 112.0122 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.4899 -DE/DX = 0.0 ! ! A26 A(4,5,7) 113.4034 -DE/DX = 0.0 ! ! A27 A(6,5,7) 108.2115 -DE/DX = 0.0 ! ! A28 A(3,11,12) 114.8314 -DE/DX = 0.0 ! ! A29 A(11,12,13) 111.5327 -DE/DX = 0.0 ! ! A30 A(11,12,14) 106.3601 -DE/DX = 0.0 ! ! A31 A(11,12,15) 111.8999 -DE/DX = 0.0 ! ! A32 A(13,12,14) 109.5349 -DE/DX = 0.0 ! ! A33 A(13,12,15) 108.2277 -DE/DX = 0.0 ! ! A34 A(14,12,15) 109.2466 -DE/DX = 0.0 ! ! A35 A(2,16,17) 110.002 -DE/DX = 0.0 ! ! A36 A(2,16,31) 124.1458 -DE/DX = 0.0 ! ! A37 A(17,16,31) 125.8517 -DE/DX = 0.0 ! ! A38 A(16,17,18) 121.0284 -DE/DX = 0.0 ! ! A39 A(17,18,19) 110.1007 -DE/DX = 0.0 ! ! A40 A(17,18,23) 102.4751 -DE/DX = 0.0 ! ! A41 A(17,18,27) 110.0908 -DE/DX = 0.0 ! ! A42 A(19,18,23) 110.7104 -DE/DX = 0.0 ! ! A43 A(19,18,27) 112.3054 -DE/DX = 0.0 ! ! A44 A(23,18,27) 110.7302 -DE/DX = 0.0 ! ! A45 A(18,19,20) 110.2781 -DE/DX = 0.0 ! ! A46 A(18,19,21) 109.6038 -DE/DX = 0.0 ! ! A47 A(18,19,22) 111.0382 -DE/DX = 0.0 ! ! A48 A(20,19,21) 108.04 -DE/DX = 0.0 ! ! A49 A(20,19,22) 108.9496 -DE/DX = 0.0 ! ! A50 A(21,19,22) 108.8658 -DE/DX = 0.0 ! ! A51 A(18,23,24) 110.6881 -DE/DX = 0.0 ! ! A52 A(18,23,25) 110.69 -DE/DX = 0.0 ! ! A53 A(18,23,26) 110.1142 -DE/DX = 0.0 ! ! A54 A(24,23,25) 108.3563 -DE/DX = 0.0 ! ! A55 A(24,23,26) 108.4716 -DE/DX = 0.0 ! ! A56 A(25,23,26) 108.4492 -DE/DX = 0.0 ! ! A57 A(18,27,28) 110.2819 -DE/DX = 0.0 ! ! A58 A(18,27,29) 111.0036 -DE/DX = 0.0 ! ! A59 A(18,27,30) 109.63 -DE/DX = 0.0 ! ! A60 A(28,27,29) 108.9362 -DE/DX = 0.0 ! ! A61 A(28,27,30) 108.0293 -DE/DX = 0.0 ! ! A62 A(29,27,30) 108.8952 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -4.1815 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) -169.2436 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -125.6983 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 69.2396 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 115.3547 -DE/DX = 0.0 ! ! D6 D(33,1,2,16) -49.7075 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 26.4161 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) -90.5554 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) 148.8854 -DE/DX = 0.0 ! ! D10 D(32,1,5,4) 146.7045 -DE/DX = 0.0 ! ! D11 D(32,1,5,6) 29.733 -DE/DX = 0.0 ! ! D12 D(32,1,5,7) -90.8262 -DE/DX = 0.0 ! ! D13 D(33,1,5,4) -91.779 -DE/DX = 0.0 ! ! D14 D(33,1,5,6) 151.2496 -DE/DX = 0.0 ! ! D15 D(33,1,5,7) 30.6903 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -19.8271 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -142.0545 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 95.1189 -DE/DX = 0.0 ! ! D19 D(16,2,3,4) 145.7279 -DE/DX = 0.0 ! ! D20 D(16,2,3,10) 23.5004 -DE/DX = 0.0 ! ! D21 D(16,2,3,11) -99.3262 -DE/DX = 0.0 ! ! D22 D(1,2,16,17) -7.9452 -DE/DX = 0.0 ! ! D23 D(1,2,16,31) 172.288 -DE/DX = 0.0 ! ! D24 D(3,2,16,17) -171.7524 -DE/DX = 0.0 ! ! D25 D(3,2,16,31) 8.4808 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) 35.4634 -DE/DX = 0.0 ! ! D27 D(2,3,4,8) -82.246 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) 157.6565 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 153.2721 -DE/DX = 0.0 ! ! D30 D(10,3,4,8) 35.5627 -DE/DX = 0.0 ! ! D31 D(10,3,4,9) -84.5349 -DE/DX = 0.0 ! ! D32 D(11,3,4,5) -84.1848 -DE/DX = 0.0 ! ! D33 D(11,3,4,8) 158.1058 -DE/DX = 0.0 ! ! D34 D(11,3,4,9) 38.0083 -DE/DX = 0.0 ! ! D35 D(2,3,11,12) 69.7211 -DE/DX = 0.0 ! ! D36 D(4,3,11,12) -177.9932 -DE/DX = 0.0 ! ! D37 D(10,3,11,12) -52.3684 -DE/DX = 0.0 ! ! D38 D(3,4,5,1) -38.6252 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 78.8783 -DE/DX = 0.0 ! ! D40 D(3,4,5,7) -160.163 -DE/DX = 0.0 ! ! D41 D(8,4,5,1) 78.0547 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -164.4418 -DE/DX = 0.0 ! ! D43 D(8,4,5,7) -43.4831 -DE/DX = 0.0 ! ! D44 D(9,4,5,1) -159.0838 -DE/DX = 0.0 ! ! D45 D(9,4,5,6) -41.5803 -DE/DX = 0.0 ! ! D46 D(9,4,5,7) 79.3785 -DE/DX = 0.0 ! ! D47 D(3,11,12,13) 54.8278 -DE/DX = 0.0 ! ! D48 D(3,11,12,14) 174.1992 -DE/DX = 0.0 ! ! D49 D(3,11,12,15) -66.5736 -DE/DX = 0.0 ! ! D50 D(2,16,17,18) -179.1292 -DE/DX = 0.0 ! ! D51 D(31,16,17,18) 0.6327 -DE/DX = 0.0 ! ! D52 D(16,17,18,19) 61.8048 -DE/DX = 0.0 ! ! D53 D(16,17,18,23) 179.622 -DE/DX = 0.0 ! ! D54 D(16,17,18,27) -62.5423 -DE/DX = 0.0 ! ! D55 D(17,18,19,20) 54.5458 -DE/DX = 0.0 ! ! D56 D(17,18,19,21) 173.3651 -DE/DX = 0.0 ! ! D57 D(17,18,19,22) -66.32 -DE/DX = 0.0 ! ! D58 D(23,18,19,20) -58.0531 -DE/DX = 0.0 ! ! D59 D(23,18,19,21) 60.7662 -DE/DX = 0.0 ! ! D60 D(23,18,19,22) -178.9189 -DE/DX = 0.0 ! ! D61 D(27,18,19,20) 177.605 -DE/DX = 0.0 ! ! D62 D(27,18,19,21) -63.5756 -DE/DX = 0.0 ! ! D63 D(27,18,19,22) 56.7392 -DE/DX = 0.0 ! ! D64 D(17,18,23,24) -60.1191 -DE/DX = 0.0 ! ! D65 D(17,18,23,25) 60.0437 -DE/DX = 0.0 ! ! D66 D(17,18,23,26) 179.949 -DE/DX = 0.0 ! ! D67 D(19,18,23,24) 57.2642 -DE/DX = 0.0 ! ! D68 D(19,18,23,25) 177.4271 -DE/DX = 0.0 ! ! D69 D(19,18,23,26) -62.6677 -DE/DX = 0.0 ! ! D70 D(27,18,23,24) -177.4999 -DE/DX = 0.0 ! ! D71 D(27,18,23,25) -57.3371 -DE/DX = 0.0 ! ! D72 D(27,18,23,26) 62.5682 -DE/DX = 0.0 ! ! D73 D(17,18,27,28) -54.7892 -DE/DX = 0.0 ! ! D74 D(17,18,27,29) 66.0395 -DE/DX = 0.0 ! ! D75 D(17,18,27,30) -173.6139 -DE/DX = 0.0 ! ! D76 D(19,18,27,28) -177.854 -DE/DX = 0.0 ! ! D77 D(19,18,27,29) -57.0253 -DE/DX = 0.0 ! ! D78 D(19,18,27,30) 63.3214 -DE/DX = 0.0 ! ! D79 D(23,18,27,28) 57.8152 -DE/DX = 0.0 ! ! D80 D(23,18,27,29) 178.6439 -DE/DX = 0.0 ! ! D81 D(23,18,27,30) -61.0095 -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 0.809281D+00 0.205699D+01 0.686137D+01 x -0.320519D+00 -0.814677D+00 -0.271747D+01 y -0.187744D+00 -0.477199D+00 -0.159176D+01 z -0.718996D+00 -0.182751D+01 -0.609590D+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 0.119736D+03 0.177431D+02 0.197418D+02 aniso 0.349415D+02 0.517780D+01 0.576108D+01 xx 0.137881D+03 0.204319D+02 0.227336D+02 yx 0.841872D+01 0.124753D+01 0.138806D+01 yy 0.104129D+03 0.154303D+02 0.171685D+02 zx -0.562098D+01 -0.832943D+00 -0.926774D+00 zy 0.385537D+01 0.571307D+00 0.635665D+00 zz 0.117198D+03 0.173669D+02 0.193233D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 7 -1.10285471 0.64599917 -2.47395247 6 0.82032731 1.01667361 -4.42956549 6 3.20793799 1.51147878 -2.87393288 6 2.84456622 -0.21948624 -0.56680859 1 3.32386642 -2.16428019 -1.08106950 1 4.00233882 0.32331209 1.05736791 1 3.25134914 3.50202125 -2.29937003 1 4.91099605 1.09930913 -3.96485980 1 0.23096215 2.57972313 -5.65317995 8 1.28581879 -1.17012051 -5.89610721 6 -0.71582146 -1.87222519 -7.53866011 1 -1.26053837 -0.30656180 -8.78876855 1 -0.01193135 -3.44912066 -8.67290839 1 -2.39823479 -2.48121446 -6.49119834 6 -3.54787933 1.41928060 -2.82384055 8 -4.86442816 1.18083161 -0.63711877 6 -7.55933302 1.85188961 -0.50634463 6 -9.09133886 0.17296050 -2.30122484 1 -8.73226597 -1.82568976 -1.89611768 1 -11.11334910 0.52918174 -2.02974151 1 -8.60529341 0.55523794 -4.26775461 6 -8.21568197 1.26844835 2.25075633 1 -7.88417394 -0.72951552 2.67401001 1 -7.05915052 2.40704941 3.53426298 1 -10.20825749 1.69362015 2.61327157 6 -7.91105809 4.67089235 -1.06941311 1 -6.73542637 5.80858571 0.20007294 1 -7.40248388 5.10390051 -3.01966291 1 -9.88884010 5.20101896 -0.75853068 8 -4.38813397 2.19728941 -4.83243193 1 -0.81213634 -1.74942744 0.74596170 1 -0.40005784 1.50655009 1.36586637 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.809281D+00 0.205699D+01 0.686137D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.809281D+00 0.205699D+01 0.686137D+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 0.119736D+03 0.177431D+02 0.197418D+02 aniso 0.349415D+02 0.517780D+01 0.576108D+01 xx 0.138037D+03 0.204550D+02 0.227592D+02 yx -0.686185D+01 -0.101682D+01 -0.113137D+01 yy 0.102252D+03 0.151521D+02 0.168590D+02 zx -0.506912D+01 -0.751166D+00 -0.835785D+00 zy 0.367978D+01 0.545287D+00 0.606713D+00 zz 0.118920D+03 0.176221D+02 0.196072D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C10H19N1O3\HILL\08-Oct-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\Shono product (S)-syn\\0,1\C,0.,0.,0.\N,0.,0.,1.473551339\C,1.35257 70905,0.,2.0354053688\C,2.1978051885,-0.5068250869,0.8643805545\C,1.49 33893788,0.1091823874,-0.3566364761\H,1.7836648304,1.1597853875,-0.454 0637532\H,1.7287425781,-0.3990662976,-1.2962420837\H,2.1497006122,-1.6 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YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 1 hours 21 minutes 38.5 seconds. Elapsed time: 0 days 0 hours 6 minutes 49.9 seconds. File lengths (MBytes): RWF= 247 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Oct 8 12:14:59 2021.