Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672935/Gau-2795.inp" -scrdir="/scratch/webmo-13362/672935/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2796. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C17H14O cis,trans-dibenzylacetone --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 9 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 23 B25 24 A24 19 D23 0 H 22 B26 23 A25 24 D24 0 H 21 B27 22 A26 23 D25 0 H 20 B28 19 A27 24 D26 0 H 18 B29 17 A28 1 D27 0 H 17 B30 1 A29 2 D28 0 O 1 B31 2 A30 3 D29 0 Variables: B1 1.48624 B2 1.34181 B3 1.4595 B4 1.40447 B5 1.38546 B6 1.39459 B7 1.3902 B8 1.38896 B9 1.08416 B10 1.08342 B11 1.08341 B12 1.08357 B13 1.08285 B14 1.08706 B15 1.08366 B16 1.47627 B17 1.35487 B18 1.46011 B19 1.40606 B20 1.38815 B21 1.39204 B22 1.392 B23 1.40891 B24 1.08452 B25 1.08345 B26 1.08375 B27 1.0837 B28 1.07933 B29 1.08809 B30 1.0854 B31 1.22781 A1 120.98112 A2 128.06144 A3 123.37779 A4 120.80441 A5 120.34814 A6 119.6562 A7 119.97053 A8 119.84557 A9 120.16031 A10 120.10761 A11 119.73574 A12 119.94977 A13 115.96629 A14 117.55652 A15 114.22127 A16 132.76594 A17 136.31411 A18 125.97417 A19 120.33154 A20 120.86347 A21 119.6227 A22 117.94072 A23 119.07973 A24 119.95708 A25 120.14206 A26 119.85906 A27 118.91683 A28 112.60997 A29 113.05681 A30 120.91183 D1 -180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 -180. D8 -180. D9 -180. D10 180. D11 180. D12 0. D13 180. D14 180. D15 180. D16 0. D17 0. D18 180. D19 0. D20 0. D21 0. D22 180. D23 -180. D24 -180. D25 180. D26 180. D27 -180. D28 0. D29 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4862 estimate D2E/DX2 ! ! R2 R(1,17) 1.4763 estimate D2E/DX2 ! ! R3 R(1,32) 1.2278 estimate D2E/DX2 ! ! R4 R(2,3) 1.3418 estimate D2E/DX2 ! ! R5 R(2,16) 1.0837 estimate D2E/DX2 ! ! R6 R(3,4) 1.4595 estimate D2E/DX2 ! ! R7 R(3,15) 1.0871 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,9) 1.4027 estimate D2E/DX2 ! ! R10 R(5,6) 1.3855 estimate D2E/DX2 ! ! R11 R(5,14) 1.0829 estimate D2E/DX2 ! ! R12 R(6,7) 1.3946 estimate D2E/DX2 ! ! R13 R(6,13) 1.0836 estimate D2E/DX2 ! ! R14 R(7,8) 1.3902 estimate D2E/DX2 ! ! R15 R(7,12) 1.0834 estimate D2E/DX2 ! ! R16 R(8,9) 1.389 estimate D2E/DX2 ! ! R17 R(8,11) 1.0834 estimate D2E/DX2 ! ! R18 R(9,10) 1.0842 estimate D2E/DX2 ! ! R19 R(17,18) 1.3549 estimate D2E/DX2 ! ! R20 R(17,31) 1.0854 estimate D2E/DX2 ! ! R21 R(18,19) 1.4601 estimate D2E/DX2 ! ! R22 R(18,30) 1.0881 estimate D2E/DX2 ! ! R23 R(19,20) 1.4061 estimate D2E/DX2 ! ! R24 R(19,24) 1.4089 estimate D2E/DX2 ! ! R25 R(20,21) 1.3882 estimate D2E/DX2 ! ! R26 R(20,29) 1.0793 estimate D2E/DX2 ! ! R27 R(21,22) 1.392 estimate D2E/DX2 ! ! R28 R(21,28) 1.0837 estimate D2E/DX2 ! ! R29 R(22,23) 1.392 estimate D2E/DX2 ! ! R30 R(22,27) 1.0837 estimate D2E/DX2 ! ! R31 R(23,24) 1.3857 estimate D2E/DX2 ! ! R32 R(23,26) 1.0835 estimate D2E/DX2 ! ! R33 R(24,25) 1.0845 estimate D2E/DX2 ! ! A1 A(2,1,17) 114.2213 estimate D2E/DX2 ! ! A2 A(2,1,32) 120.9118 estimate D2E/DX2 ! ! A3 A(17,1,32) 124.8669 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9811 estimate D2E/DX2 ! ! A5 A(1,2,16) 117.5565 estimate D2E/DX2 ! ! A6 A(3,2,16) 121.4624 estimate D2E/DX2 ! ! A7 A(2,3,4) 128.0614 estimate D2E/DX2 ! ! A8 A(2,3,15) 115.9663 estimate D2E/DX2 ! ! A9 A(4,3,15) 115.9723 estimate D2E/DX2 ! ! A10 A(3,4,5) 123.3778 estimate D2E/DX2 ! ! A11 A(3,4,9) 118.5662 estimate D2E/DX2 ! ! A12 A(5,4,9) 118.056 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8044 estimate D2E/DX2 ! ! A14 A(4,5,14) 119.9498 estimate D2E/DX2 ! ! A15 A(6,5,14) 119.2458 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.3481 estimate D2E/DX2 ! ! A17 A(5,6,13) 119.7357 estimate D2E/DX2 ! ! A18 A(7,6,13) 119.9161 estimate D2E/DX2 ! ! A19 A(6,7,8) 119.6562 estimate D2E/DX2 ! ! A20 A(6,7,12) 120.1076 estimate D2E/DX2 ! ! A21 A(8,7,12) 120.2362 estimate D2E/DX2 ! ! A22 A(7,8,9) 119.9705 estimate D2E/DX2 ! ! A23 A(7,8,11) 120.1603 estimate D2E/DX2 ! ! A24 A(9,8,11) 119.8692 estimate D2E/DX2 ! ! A25 A(4,9,8) 121.1647 estimate D2E/DX2 ! ! A26 A(4,9,10) 118.9897 estimate D2E/DX2 ! ! A27 A(8,9,10) 119.8456 estimate D2E/DX2 ! ! A28 A(1,17,18) 132.7659 estimate D2E/DX2 ! ! A29 A(1,17,31) 113.0568 estimate D2E/DX2 ! ! A30 A(18,17,31) 114.1773 estimate D2E/DX2 ! ! A31 A(17,18,19) 136.3141 estimate D2E/DX2 ! ! A32 A(17,18,30) 112.61 estimate D2E/DX2 ! ! A33 A(19,18,30) 111.0759 estimate D2E/DX2 ! ! A34 A(18,19,20) 125.9742 estimate D2E/DX2 ! ! A35 A(18,19,24) 116.0851 estimate D2E/DX2 ! ! A36 A(20,19,24) 117.9407 estimate D2E/DX2 ! ! A37 A(19,20,21) 120.3315 estimate D2E/DX2 ! ! A38 A(19,20,29) 118.9168 estimate D2E/DX2 ! ! A39 A(21,20,29) 120.7516 estimate D2E/DX2 ! ! A40 A(20,21,22) 120.8635 estimate D2E/DX2 ! ! A41 A(20,21,28) 119.2775 estimate D2E/DX2 ! ! A42 A(22,21,28) 119.8591 estimate D2E/DX2 ! ! A43 A(21,22,23) 119.6227 estimate D2E/DX2 ! ! A44 A(21,22,27) 120.2352 estimate D2E/DX2 ! ! A45 A(23,22,27) 120.1421 estimate D2E/DX2 ! ! A46 A(22,23,24) 119.7481 estimate D2E/DX2 ! ! A47 A(22,23,26) 120.2948 estimate D2E/DX2 ! ! A48 A(24,23,26) 119.9571 estimate D2E/DX2 ! ! A49 A(19,24,23) 121.4935 estimate D2E/DX2 ! ! A50 A(19,24,25) 119.0797 estimate D2E/DX2 ! ! A51 A(23,24,25) 119.4268 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 0.0 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(32,1,2,16) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,17,18) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,17,31) 0.0 estimate D2E/DX2 ! ! D7 D(32,1,17,18) 0.0 estimate D2E/DX2 ! ! D8 D(32,1,17,31) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D11 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(16,2,3,15) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(15,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D21 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D22 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D23 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D24 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D27 D(14,5,6,7) -180.0 estimate D2E/DX2 ! ! D28 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D30 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D31 D(13,6,7,8) -180.0 estimate D2E/DX2 ! ! D32 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D35 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D36 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D37 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D38 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D39 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D40 D(11,8,9,10) 0.0 estimate D2E/DX2 ! ! D41 D(1,17,18,19) 0.0 estimate D2E/DX2 ! ! D42 D(1,17,18,30) 180.0 estimate D2E/DX2 ! ! D43 D(31,17,18,19) 180.0 estimate D2E/DX2 ! ! D44 D(31,17,18,30) 0.0 estimate D2E/DX2 ! ! D45 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D46 D(17,18,19,24) 180.0 estimate D2E/DX2 ! ! D47 D(30,18,19,20) 180.0 estimate D2E/DX2 ! ! D48 D(30,18,19,24) 0.0 estimate D2E/DX2 ! ! D49 D(18,19,20,21) 180.0 estimate D2E/DX2 ! ! D50 D(18,19,20,29) 0.0 estimate D2E/DX2 ! ! D51 D(24,19,20,21) 0.0 estimate D2E/DX2 ! ! D52 D(24,19,20,29) 180.0 estimate D2E/DX2 ! ! D53 D(18,19,24,23) 180.0 estimate D2E/DX2 ! ! D54 D(18,19,24,25) 0.0 estimate D2E/DX2 ! ! D55 D(20,19,24,23) 0.0 estimate D2E/DX2 ! ! D56 D(20,19,24,25) 180.0 estimate D2E/DX2 ! ! D57 D(19,20,21,22) 0.0 estimate D2E/DX2 ! ! D58 D(19,20,21,28) -180.0 estimate D2E/DX2 ! ! D59 D(29,20,21,22) 180.0 estimate D2E/DX2 ! ! D60 D(29,20,21,28) 0.0 estimate D2E/DX2 ! ! D61 D(20,21,22,23) 0.0 estimate D2E/DX2 ! ! D62 D(20,21,22,27) 180.0 estimate D2E/DX2 ! ! D63 D(28,21,22,23) 180.0 estimate D2E/DX2 ! ! D64 D(28,21,22,27) 0.0 estimate D2E/DX2 ! ! D65 D(21,22,23,24) 0.0 estimate D2E/DX2 ! ! D66 D(21,22,23,26) 180.0 estimate D2E/DX2 ! ! D67 D(27,22,23,24) 180.0 estimate D2E/DX2 ! ! D68 D(27,22,23,26) 0.0 estimate D2E/DX2 ! ! D69 D(22,23,24,19) 0.0 estimate D2E/DX2 ! ! D70 D(22,23,24,25) -180.0 estimate D2E/DX2 ! ! D71 D(26,23,24,19) 180.0 estimate D2E/DX2 ! ! D72 D(26,23,24,25) 0.0 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= 166 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.486236 3 6 0 1.150388 0.000000 2.176942 4 6 0 1.330287 0.000000 3.625314 5 6 0 0.261653 0.000000 4.536663 6 6 0 0.493984 0.000000 5.902499 7 6 0 1.798594 0.000000 6.395325 8 6 0 2.868996 0.000000 5.508257 9 6 0 2.635477 0.000000 4.139070 10 1 0 3.471746 0.000000 3.449105 11 1 0 3.885842 0.000000 5.882189 12 1 0 1.975789 0.000000 7.464145 13 1 0 -0.343453 0.000000 6.590120 14 1 0 -0.758506 0.000000 4.173559 15 1 0 2.061530 0.000000 1.584050 16 1 0 -0.960721 0.000000 1.987560 17 6 0 -1.346311 0.000000 -0.605657 18 6 0 -1.777220 0.000000 -1.890181 19 6 0 -1.156891 0.000000 -3.211966 20 6 0 0.224114 0.000000 -3.476229 21 6 0 0.687456 -0.000000 -4.784769 22 6 0 -0.200576 -0.000000 -5.856769 23 6 0 -1.571368 -0.000000 -5.614686 24 6 0 -2.039217 -0.000000 -4.310392 25 1 0 -3.108252 -0.000000 -4.127775 26 1 0 -2.272281 -0.000000 -6.440879 27 1 0 0.172341 -0.000000 -6.874338 28 1 0 1.755409 -0.000000 -4.968831 29 1 0 0.914275 0.000000 -2.646394 30 1 0 -2.862575 0.000000 -1.967319 31 1 0 -2.143709 0.000000 0.130725 32 8 0 1.053409 0.000000 -0.630747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486236 0.000000 3 C 2.462208 1.341815 0.000000 4 C 3.861679 2.518992 1.459501 0.000000 5 C 4.544202 3.061629 2.521533 1.404469 0.000000 6 C 5.923134 4.443805 3.782940 2.425896 1.385455 7 C 6.643427 5.228202 4.267895 2.809319 2.411807 8 C 6.210639 4.940425 3.748503 2.431687 2.782486 9 C 4.906897 3.739421 2.460780 1.402664 2.406890 10 H 4.893807 3.988217 2.647093 2.148696 3.389318 11 H 7.049817 5.867212 4.605602 3.409450 3.865901 12 H 7.721218 6.295962 5.351243 3.892724 3.392405 13 H 6.599064 5.115427 4.659152 3.404626 2.140756 14 H 4.241925 2.792317 2.762309 2.159543 1.082853 15 H 2.599831 2.063849 1.087061 2.168289 3.457959 16 H 2.207573 1.083656 2.119586 2.816195 2.827034 17 C 1.476270 2.487683 3.738497 5.006525 5.387857 18 C 2.594474 3.815586 5.011225 6.330662 6.742502 19 C 3.413959 4.838542 5.862070 7.275606 7.877405 20 C 3.483446 4.967523 5.728554 7.187179 8.012980 21 C 4.833902 6.308573 6.977086 8.434615 9.331152 22 C 5.860203 7.345744 8.146510 9.604866 10.403706 23 C 5.830428 7.272708 8.253328 9.684896 10.315515 24 C 4.768426 6.144859 7.229044 8.621426 9.141356 25 H 5.167181 6.417036 7.608250 8.933701 9.296706 26 H 6.829948 8.246358 9.272622 10.691433 11.266200 27 H 6.876498 8.362350 9.103969 10.563311 11.411350 28 H 5.269796 6.689496 7.171341 8.604654 9.622148 29 H 2.799875 4.232556 4.829112 6.285491 7.212644 30 H 3.473425 4.485686 5.768776 6.989824 7.215441 31 H 2.147691 2.536315 3.877895 4.927555 5.019766 32 O 1.227808 2.364590 2.809364 4.265058 5.227715 6 7 8 9 10 6 C 0.000000 7 C 1.394591 0.000000 8 C 2.407510 1.390198 0.000000 9 C 2.774108 2.406462 1.388958 0.000000 10 H 3.858264 3.388163 2.145557 1.084157 0.000000 11 H 3.391919 2.149399 1.083421 2.145199 2.468071 12 H 2.152785 1.083408 2.150190 3.389884 4.284674 13 H 1.083570 2.150886 3.389728 3.857677 4.941833 14 H 2.134940 3.387478 3.865254 3.394158 4.291837 15 H 4.594149 4.818455 4.006421 2.618691 2.338192 16 H 4.176471 5.200212 5.202118 4.190660 4.667212 17 C 6.763341 7.674906 7.426221 6.194116 6.297203 18 C 8.116910 9.024193 8.736373 7.471530 7.487297 19 C 9.262767 10.051613 9.604689 8.271625 8.111359 20 C 9.382611 9.996328 9.365704 7.987957 7.649011 21 C 10.689019 11.235174 10.521669 9.133986 8.691890 22 C 11.779763 12.414125 11.772260 10.390381 10.004262 23 C 11.700907 12.473853 11.976506 10.622302 10.372334 24 C 10.522369 11.372826 10.977086 9.656406 9.517379 25 H 10.657509 11.610890 11.339339 10.066337 10.035212 26 H 12.649554 13.466261 13.008251 11.662822 11.437029 27 H 12.780885 13.368944 12.672830 11.285486 10.837876 28 H 10.944269 11.364239 10.536103 9.150322 8.591127 29 H 8.559219 9.084862 8.385659 7.000362 6.610278 30 H 8.555731 9.573940 9.419934 8.216847 8.334343 31 H 6.345928 7.401822 7.351534 6.237583 6.522651 32 O 6.557154 7.065479 6.401854 5.025346 4.742737 11 12 13 14 15 11 H 0.000000 12 H 2.480099 0.000000 13 H 4.288136 2.478468 0.000000 14 H 4.948676 4.278356 2.451945 0.000000 15 H 4.669274 5.880720 5.553799 3.828598 0.000000 16 H 6.217500 6.214183 4.643767 2.195331 3.049069 17 C 8.334721 8.726858 7.265324 4.815228 4.050703 18 C 9.616653 10.079111 8.600650 6.148717 5.177478 19 C 10.398693 11.126231 9.835780 7.396261 5.775811 20 C 10.049291 11.079718 10.082337 7.712639 5.383542 21 C 11.136143 12.316481 11.421509 9.074274 6.515361 22 C 12.429882 13.497531 12.447709 10.045834 7.777076 23 C 12.726323 13.551315 12.266420 9.821939 8.063482 24 C 11.789616 12.440257 11.031626 8.580072 7.180569 25 H 12.211336 12.657807 11.068757 8.627482 7.703998 26 H 13.776084 14.539457 13.172977 10.721838 9.120384 27 H 13.286048 14.451454 13.474333 11.087042 8.666796 28 H 11.058182 12.434929 11.747960 9.481723 6.560027 29 H 9.031442 10.166111 9.321753 7.022105 4.383247 30 H 10.351615 10.600108 8.920524 6.491340 6.071164 31 H 8.332756 8.411261 6.705572 4.273557 4.449290 32 O 7.102184 8.147274 7.354736 5.134627 2.433441 16 17 18 19 20 16 H 0.000000 17 C 2.621728 0.000000 18 C 3.962770 1.354874 0.000000 19 C 5.203225 2.613183 1.460111 0.000000 20 C 5.590781 3.272066 2.553603 1.406061 0.000000 21 C 6.970002 4.647707 3.801745 2.423907 1.388150 22 C 7.881074 5.374652 4.268446 2.812388 2.418126 23 C 7.626732 5.014082 3.730189 2.438208 2.792267 24 C 6.389629 3.768976 2.434351 1.408914 2.412155 25 H 6.481452 3.938242 2.603550 2.155578 3.395463 26 H 8.529876 5.908235 4.577548 3.416135 3.875711 27 H 8.934040 6.450012 5.351879 3.896130 3.398503 28 H 7.467848 5.353313 4.685889 3.401186 2.138393 29 H 4.998914 3.045465 2.795712 2.146997 1.079328 30 H 4.388408 2.037936 1.088093 2.111517 3.435762 31 H 2.201658 1.085404 2.053868 3.485311 4.314708 32 O 3.303370 2.399851 3.098166 3.398251 2.963865 21 22 23 24 25 21 C 0.000000 22 C 1.392044 0.000000 23 C 2.406460 1.392004 0.000000 24 C 2.767630 2.402474 1.385664 0.000000 25 H 3.852147 3.382898 2.138437 1.084520 0.000000 26 H 3.391570 2.152474 1.083455 2.143197 2.459532 27 H 2.152125 1.083749 2.151103 3.385972 4.278539 28 H 1.083699 2.148096 3.388890 3.851328 4.935846 29 H 2.150370 3.398441 3.871586 3.389985 4.286631 30 H 4.532190 4.713179 3.869173 2.483527 2.174379 31 H 5.672528 6.294907 5.773848 4.442346 4.366368 32 O 4.170110 5.374364 5.632859 4.806674 5.435864 26 27 28 29 30 26 H 0.000000 27 H 2.482753 0.000000 28 H 4.288265 2.477309 0.000000 29 H 4.955023 4.292548 2.470065 0.000000 30 H 4.512337 5.769709 5.507709 3.837413 0.000000 31 H 6.572862 7.378007 6.419392 4.130818 2.217783 32 O 6.694613 6.305450 4.394517 2.020443 4.137796 31 32 31 H 0.000000 32 O 3.286548 0.000000 Stoichiometry C17H14O Framework group CS[SG(C17H14O)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306349 -0.038351 -0.000000 2 6 0 -0.737949 -1.095866 0.000000 3 6 0 -2.041817 -0.779015 0.000000 4 6 0 -3.187516 -1.683183 0.000000 5 6 0 -3.067498 -3.082515 0.000000 6 6 0 -4.192510 -3.891114 0.000000 7 6 0 -5.467074 -3.325100 0.000000 8 6 0 -5.605411 -1.941802 0.000000 9 6 0 -4.477199 -1.131653 0.000000 10 1 0 -4.587435 -0.053115 0.000000 11 1 0 -6.591679 -1.493386 0.000000 12 1 0 -6.344157 -3.961102 0.000000 13 1 0 -4.079795 -4.968806 0.000000 14 1 0 -2.086480 -3.540963 0.000000 15 1 0 -2.273537 0.283062 0.000000 16 1 0 -0.406613 -2.127625 0.000000 17 6 0 1.689865 -0.553383 -0.000000 18 6 0 2.899040 0.057829 -0.000000 19 6 0 3.386398 1.434203 -0.000000 20 6 0 2.589444 2.592595 -0.000000 21 6 0 3.179198 3.849238 -0.000000 22 6 0 4.564305 3.988036 -0.000000 23 6 0 5.369578 2.852602 -0.000000 24 6 0 4.786013 1.595813 -0.000000 25 1 0 5.418358 0.714721 -0.000000 26 1 0 6.448827 2.947977 -0.000000 27 1 0 5.013951 4.974104 -0.000000 28 1 0 2.548638 4.730599 -0.000000 29 1 0 1.515286 2.487074 -0.000000 30 1 0 3.725514 -0.649905 -0.000000 31 1 0 1.739828 -1.637636 -0.000000 32 8 0 0.000000 1.150624 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025729 0.1228918 0.1154356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 448 symmetry adapted cartesian basis functions of A' symmetry. There are 158 symmetry adapted cartesian basis functions of A" symmetry. There are 412 symmetry adapted basis functions of A' symmetry. There are 158 symmetry adapted basis functions of A" symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1066.6354262838 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 570 RedAO= T EigKep= 1.02D-06 NBF= 412 158 NBsUse= 566 1.00D-06 EigRej= 6.08D-07 NBFU= 408 158 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -731.644751515 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0043 ********************************************************************** 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') (A") (A") (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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 -- -19.09995 -10.25622 -10.20244 -10.19732 -10.19376 Alpha occ. eigenvalues -- -10.19184 -10.18812 -10.18800 -10.18748 -10.18674 Alpha occ. eigenvalues -- -10.18582 -10.18327 -10.18235 -10.18192 -10.17927 Alpha occ. eigenvalues -- -10.17837 -10.17578 -10.17050 -1.03250 -0.87733 Alpha occ. eigenvalues -- -0.86916 -0.81407 -0.80518 -0.76417 -0.76096 Alpha occ. eigenvalues -- -0.75394 -0.74066 -0.67737 -0.63733 -0.62263 Alpha occ. eigenvalues -- -0.61294 -0.60353 -0.56559 -0.53745 -0.53041 Alpha occ. eigenvalues -- -0.51357 -0.49565 -0.48169 -0.47026 -0.46318 Alpha occ. eigenvalues -- -0.45393 -0.44326 -0.43844 -0.43569 -0.42382 Alpha occ. eigenvalues -- -0.41005 -0.40855 -0.39066 -0.39060 -0.38408 Alpha occ. eigenvalues -- -0.38134 -0.36476 -0.35776 -0.35418 -0.34389 Alpha occ. eigenvalues -- -0.31623 -0.30864 -0.27097 -0.26181 -0.25312 Alpha occ. eigenvalues -- -0.24735 -0.23754 Alpha virt. eigenvalues -- -0.09906 -0.05035 -0.02616 -0.01746 -0.00414 Alpha virt. eigenvalues -- -0.00269 0.00177 0.00934 0.01826 0.02199 Alpha virt. eigenvalues -- 0.03213 0.03526 0.03712 0.04474 0.04648 Alpha virt. eigenvalues -- 0.04814 0.05532 0.05668 0.05784 0.06575 Alpha virt. eigenvalues -- 0.07007 0.07452 0.07934 0.08021 0.08337 Alpha virt. eigenvalues -- 0.09393 0.09406 0.09489 0.10183 0.10897 Alpha virt. eigenvalues -- 0.11554 0.12205 0.12527 0.12904 0.12968 Alpha virt. eigenvalues -- 0.13182 0.13628 0.13827 0.14195 0.14693 Alpha virt. eigenvalues -- 0.14721 0.15078 0.15169 0.15832 0.15919 Alpha virt. eigenvalues -- 0.16430 0.16711 0.17234 0.17472 0.17518 Alpha virt. eigenvalues -- 0.18133 0.18314 0.18790 0.19317 0.19763 Alpha virt. eigenvalues -- 0.19904 0.19973 0.20336 0.20626 0.20786 Alpha virt. eigenvalues -- 0.20969 0.21016 0.22116 0.22466 0.22625 Alpha virt. eigenvalues -- 0.22689 0.22972 0.23253 0.23520 0.23796 Alpha virt. eigenvalues -- 0.23833 0.24132 0.24430 0.25069 0.25470 Alpha virt. eigenvalues -- 0.26003 0.26752 0.26920 0.27330 0.28427 Alpha 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-0.000001 -0.000000 0.000000 -0.000001 -0.000540 0.000085 6 C -0.000000 -0.000000 0.000000 -0.000000 -0.000058 0.000015 7 C -0.000000 0.000000 0.000000 0.000000 0.000002 -0.000000 8 C 0.000000 0.000000 -0.000000 -0.000000 0.000019 0.000001 9 C 0.000000 0.000000 -0.000000 -0.000003 0.000247 -0.000008 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 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 0.000001 15 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000049 0.000001 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000018 -0.000049 17 C 0.002351 -0.000385 0.000335 0.000715 0.001491 -0.014708 18 C 0.012983 -0.001012 0.001927 0.000344 -0.033201 0.401160 19 C -0.091884 0.018423 0.003812 0.035065 0.003723 -0.115830 20 C -0.006440 -0.006412 0.005394 -0.111649 0.457790 -0.022307 21 C -0.001171 0.018042 -0.047763 0.486959 -0.123460 -0.005915 22 C 0.018771 -0.063497 0.424732 -0.091554 0.022794 0.000325 23 C -0.038460 0.399178 -0.069163 0.032831 -0.007559 0.026596 24 C 0.428435 -0.026404 0.015841 -0.015365 0.017768 0.035444 25 H 0.588691 -0.006554 -0.000414 0.000101 -0.000430 0.008417 26 H -0.006554 0.590147 -0.005570 -0.000431 0.000104 -0.000088 27 H -0.000414 -0.005570 0.588954 -0.005586 -0.000336 -0.000004 28 H 0.000101 -0.000431 -0.005586 0.583715 -0.003858 0.000031 29 H -0.000430 0.000104 -0.000336 -0.003858 0.504250 -0.000098 30 H 0.008417 -0.000088 -0.000004 0.000031 -0.000098 0.614309 31 H -0.000112 -0.000001 0.000000 -0.000001 -0.000167 -0.018228 32 O 0.000069 -0.000003 0.000012 -0.000151 0.010904 -0.000995 31 32 1 C -0.036368 0.434518 2 C 0.075267 -0.095622 3 C -0.012055 -0.210013 4 C 0.004490 -0.017936 5 C -0.002445 -0.004188 6 C -0.001833 0.003349 7 C 0.000031 -0.000338 8 C -0.000235 0.004091 9 C -0.001012 0.015127 10 H 0.000000 -0.000332 11 H -0.000000 0.000002 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000099 0.000037 15 H -0.000054 0.006371 16 H 0.001499 0.005370 17 C 0.325999 0.121117 18 C -0.063063 -0.038117 19 C 0.021276 -0.008508 20 C -0.008982 -0.122508 21 C 0.000524 0.094219 22 C -0.000230 -0.012244 23 C 0.001364 0.009774 24 C 0.005184 -0.025244 25 H -0.000112 0.000069 26 H -0.000001 -0.000003 27 H 0.000000 0.000012 28 H -0.000001 -0.000151 29 H -0.000167 0.010904 30 H -0.018228 -0.000995 31 H 0.623614 0.006424 32 O 0.006424 8.311459 Mulliken charges: 1 1 C 0.331857 2 C -0.077427 3 C -0.002622 4 C 0.744283 5 C -0.440113 6 C -0.350717 7 C -0.067078 8 C -0.210629 9 C -0.077329 10 H 0.093360 11 H 0.088154 12 H 0.089200 13 H 0.086801 14 H 0.085568 15 H 0.127129 16 H 0.075327 17 C -0.418001 18 C -0.341874 19 C 1.282988 20 C -0.458173 21 C -0.351728 22 C -0.090774 23 C -0.194104 24 C -0.116808 25 H 0.084974 26 H 0.084676 27 H 0.087575 28 H 0.088070 29 H 0.169202 30 H 0.085648 31 H 0.079211 32 O -0.486648 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331857 2 C -0.002100 3 C 0.124507 4 C 0.744283 5 C -0.354546 6 C -0.263917 7 C 0.022123 8 C -0.122475 9 C 0.016031 17 C -0.338790 18 C -0.256226 19 C 1.282988 20 C -0.288971 21 C -0.263659 22 C -0.003199 23 C -0.109428 24 C -0.031834 32 O -0.486648 Electronic spatial extent (au): = 8701.5699 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0782 Y= -2.1289 Z= 0.0000 Tot= 2.1303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0994 YY= -92.3456 ZZ= -113.8908 XY= 6.1010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0125 YY= 3.7663 ZZ= -17.7789 XY= 6.1010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2456 YYY= 1.9378 ZZZ= 0.0000 XYY= 0.5311 XXY= -2.9015 XXZ= 0.0000 XZZ= -0.1589 YZZ= 2.5595 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7459.4911 YYYY= -3267.3016 ZZZZ= -135.0587 XXXY= -1964.2812 XXXZ= 0.0000 YYYX= -2009.7961 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1754.8016 XXZZ= -1611.1728 YYZZ= -709.2937 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -861.9603 N-N= 1.066635426284D+03 E-N=-3.833636459462D+03 KE= 7.285367481743D+02 Symmetry A' KE= 7.076702673528D+02 Symmetry A" KE= 2.086648082151D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004536 -0.000000000 -0.000003321 2 6 0.000008808 -0.000000000 -0.000002358 3 6 -0.000005597 0.000000000 0.000005275 4 6 -0.000000160 -0.000000000 -0.000001651 5 6 0.000003918 -0.000000000 -0.000001742 6 6 0.000002102 0.000000000 0.000003132 7 6 0.000000429 0.000000000 0.000000931 8 6 -0.000002325 0.000000000 0.000000964 9 6 -0.000001951 -0.000000000 -0.000001834 10 1 -0.000000118 -0.000000000 -0.000003426 11 1 -0.000000846 0.000000000 -0.000000081 12 1 -0.000000588 0.000000000 0.000000159 13 1 -0.000000494 0.000000000 0.000000019 14 1 -0.000003186 -0.000000000 -0.000002810 15 1 -0.000000612 -0.000000000 -0.000000956 16 1 -0.000010857 0.000000000 -0.000001003 17 6 -0.000002079 0.000000000 -0.000000456 18 6 -0.000006812 0.000000000 0.000007667 19 6 0.000004513 -0.000000000 0.000001303 20 6 0.000002276 -0.000000000 -0.000002914 21 6 0.000001996 -0.000000000 0.000000051 22 6 -0.000000561 0.000000000 -0.000000280 23 6 -0.000001612 -0.000000000 -0.000000902 24 6 -0.000002063 0.000000000 0.000001656 25 1 0.000000815 -0.000000000 -0.000001320 26 1 0.000000141 0.000000000 0.000000088 27 1 0.000000237 0.000000000 0.000000549 28 1 -0.000000300 0.000000000 0.000000202 29 1 -0.000005012 0.000000000 0.000004283 30 1 -0.000000595 -0.000000000 -0.000002520 31 1 0.000002872 0.000000000 0.000003052 32 8 0.000013124 -0.000000000 -0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013124 RMS 0.000002853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032403 RMS 0.000004248 Search for a local minimum. Step number 1 out of a maximum of 166 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 --- 0.00948 0.01017 0.01080 0.01294 0.01302 Eigenvalues --- 0.01782 0.01816 0.01890 0.01940 0.01997 Eigenvalues --- 0.02021 0.02065 0.02080 0.02112 0.02135 Eigenvalues --- 0.02136 0.02155 0.02186 0.02190 0.02194 Eigenvalues --- 0.02197 0.02210 0.02215 0.02223 0.02227 Eigenvalues --- 0.02234 0.02241 0.02686 0.02858 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 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22000 0.23464 0.23467 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.33865 0.35000 0.35034 Eigenvalues --- 0.35154 0.35349 0.35454 0.35497 0.35545 Eigenvalues --- 0.35551 0.35556 0.35566 0.35580 0.35584 Eigenvalues --- 0.35586 0.35652 0.36076 0.36950 0.37027 Eigenvalues --- 0.41390 0.41790 0.42159 0.42354 0.45373 Eigenvalues --- 0.45693 0.46009 0.46088 0.47164 0.47172 Eigenvalues --- 0.47869 0.47891 0.53997 0.56800 0.92006 RFO step: Lambda=-1.09735510D-08 EMin= 9.48021451D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.16D-11 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80858 -0.00001 0.00000 -0.00002 -0.00002 2.80856 R2 2.78975 0.00000 0.00000 0.00001 0.00001 2.78975 R3 2.32022 0.00001 0.00000 0.00001 0.00001 2.32023 R4 2.53566 -0.00001 0.00000 -0.00001 -0.00001 2.53565 R5 2.04781 0.00001 0.00000 0.00003 0.00003 2.04784 R6 2.75806 -0.00001 0.00000 -0.00002 -0.00002 2.75804 R7 2.05425 0.00000 0.00000 0.00000 0.00000 2.05425 R8 2.65406 -0.00000 0.00000 -0.00001 -0.00001 2.65406 R9 2.65065 -0.00000 0.00000 -0.00001 -0.00001 2.65064 R10 2.61813 0.00000 0.00000 0.00001 0.00001 2.61814 R11 2.04630 0.00000 0.00000 0.00001 0.00001 2.04631 R12 2.63540 -0.00000 0.00000 -0.00000 -0.00000 2.63539 R13 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R14 2.62709 0.00000 0.00000 0.00000 0.00000 2.62709 R15 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R16 2.62475 0.00000 0.00000 0.00000 0.00000 2.62475 R17 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R18 2.04876 0.00000 0.00000 0.00001 0.00001 2.04877 R19 2.56034 -0.00001 0.00000 -0.00001 -0.00001 2.56033 R20 2.05112 -0.00000 0.00000 -0.00000 -0.00000 2.05112 R21 2.75921 -0.00000 0.00000 -0.00001 -0.00001 2.75920 R22 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R23 2.65707 -0.00000 0.00000 -0.00001 -0.00001 2.65706 R24 2.66246 0.00000 0.00000 0.00000 0.00000 2.66246 R25 2.62322 -0.00000 0.00000 -0.00000 -0.00000 2.62322 R26 2.03963 0.00000 0.00000 0.00000 0.00000 2.03963 R27 2.63058 0.00000 0.00000 0.00000 0.00000 2.63059 R28 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R29 2.63051 0.00000 0.00000 0.00000 0.00000 2.63051 R30 2.04799 -0.00000 0.00000 -0.00000 -0.00000 2.04799 R31 2.61853 0.00000 0.00000 0.00000 0.00000 2.61853 R32 2.04743 -0.00000 0.00000 -0.00000 -0.00000 2.04743 R33 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04944 A1 1.99354 -0.00003 0.00000 -0.00013 -0.00013 1.99341 A2 2.11031 0.00001 0.00000 0.00004 0.00004 2.11035 A3 2.17934 0.00002 0.00000 0.00009 0.00009 2.17943 A4 2.11152 0.00001 0.00000 0.00002 0.00002 2.11154 A5 2.05175 -0.00001 0.00000 -0.00005 -0.00005 2.05170 A6 2.11992 0.00000 0.00000 0.00003 0.00003 2.11994 A7 2.23509 0.00000 0.00000 0.00001 0.00001 2.23510 A8 2.02399 -0.00000 0.00000 -0.00001 -0.00001 2.02398 A9 2.02410 0.00000 0.00000 0.00000 0.00000 2.02410 A10 2.15335 0.00000 0.00000 0.00001 0.00001 2.15335 A11 2.06937 -0.00000 0.00000 -0.00001 -0.00001 2.06936 A12 2.06047 0.00000 0.00000 0.00001 0.00001 2.06047 A13 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A14 2.09352 -0.00000 0.00000 -0.00001 -0.00001 2.09351 A15 2.08123 0.00000 0.00000 0.00001 0.00001 2.08124 A16 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A17 2.08978 0.00000 0.00000 -0.00000 -0.00000 2.08978 A18 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A19 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A20 2.09627 0.00000 0.00000 -0.00000 -0.00000 2.09627 A21 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A22 2.09388 0.00000 0.00000 0.00001 0.00001 2.09389 A23 2.09719 -0.00000 0.00000 -0.00000 -0.00000 2.09719 A24 2.09211 -0.00000 0.00000 -0.00000 -0.00000 2.09211 A25 2.11472 -0.00000 0.00000 -0.00001 -0.00001 2.11472 A26 2.07676 -0.00000 0.00000 -0.00001 -0.00001 2.07675 A27 2.09170 0.00000 0.00000 0.00002 0.00002 2.09172 A28 2.31720 0.00001 0.00000 0.00004 0.00004 2.31725 A29 1.97321 -0.00001 0.00000 -0.00005 -0.00005 1.97316 A30 1.99277 -0.00000 0.00000 0.00001 0.00001 1.99277 A31 2.37913 -0.00001 0.00000 -0.00004 -0.00004 2.37909 A32 1.96541 0.00001 0.00000 0.00004 0.00004 1.96545 A33 1.93864 0.00000 0.00000 0.00001 0.00001 1.93865 A34 2.19866 -0.00001 0.00000 -0.00003 -0.00003 2.19864 A35 2.02607 0.00000 0.00000 0.00002 0.00002 2.02608 A36 2.05845 0.00000 0.00000 0.00001 0.00001 2.05846 A37 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A38 2.07549 -0.00001 0.00000 -0.00004 -0.00004 2.07545 A39 2.10751 0.00001 0.00000 0.00004 0.00004 2.10755 A40 2.10947 -0.00000 0.00000 -0.00001 -0.00001 2.10946 A41 2.08178 0.00000 0.00000 0.00000 0.00000 2.08179 A42 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A43 2.08781 0.00000 0.00000 0.00001 0.00001 2.08782 A44 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A45 2.09687 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A46 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A47 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A48 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A49 2.12046 -0.00000 0.00000 -0.00001 -0.00001 2.12045 A50 2.07833 0.00000 0.00000 0.00001 0.00001 2.07834 A51 2.08439 -0.00000 0.00000 -0.00000 -0.00000 2.08439 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D51 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D58 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D60 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D65 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D69 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D72 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.486776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4862 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4763 -DE/DX = 0.0 ! ! R3 R(1,32) 1.2278 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3418 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4595 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4045 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4027 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3855 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.389 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0842 -DE/DX = 0.0 ! ! R19 R(17,18) 1.3549 -DE/DX = 0.0 ! ! R20 R(17,31) 1.0854 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4601 -DE/DX = 0.0 ! ! R22 R(18,30) 1.0881 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4061 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3882 -DE/DX = 0.0 ! ! R26 R(20,29) 1.0793 -DE/DX = 0.0 ! ! R27 R(21,22) 1.392 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0837 -DE/DX = 0.0 ! ! R29 R(22,23) 1.392 -DE/DX = 0.0 ! ! R30 R(22,27) 1.0837 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3857 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0835 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.2213 -DE/DX = 0.0 ! ! A2 A(2,1,32) 120.9118 -DE/DX = 0.0 ! ! A3 A(17,1,32) 124.8669 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9811 -DE/DX = 0.0 ! ! A5 A(1,2,16) 117.5565 -DE/DX = 0.0 ! ! A6 A(3,2,16) 121.4624 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.0614 -DE/DX = 0.0 ! ! A8 A(2,3,15) 115.9663 -DE/DX = 0.0 ! ! A9 A(4,3,15) 115.9723 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.3778 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.5662 -DE/DX = 0.0 ! ! A12 A(5,4,9) 118.056 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8044 -DE/DX = 0.0 ! ! A14 A(4,5,14) 119.9498 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.2458 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.3481 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.7357 -DE/DX = 0.0 ! ! A18 A(7,6,13) 119.9161 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.6562 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.1076 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.2362 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.9705 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.1603 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8692 -DE/DX = 0.0 ! ! A25 A(4,9,8) 121.1647 -DE/DX = 0.0 ! ! A26 A(4,9,10) 118.9897 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8456 -DE/DX = 0.0 ! ! A28 A(1,17,18) 132.7659 -DE/DX = 0.0 ! ! A29 A(1,17,31) 113.0568 -DE/DX = 0.0 ! ! A30 A(18,17,31) 114.1773 -DE/DX = 0.0 ! ! A31 A(17,18,19) 136.3141 -DE/DX = 0.0 ! ! A32 A(17,18,30) 112.61 -DE/DX = 0.0 ! ! A33 A(19,18,30) 111.0759 -DE/DX = 0.0 ! ! A34 A(18,19,20) 125.9742 -DE/DX = 0.0 ! ! A35 A(18,19,24) 116.0851 -DE/DX = 0.0 ! ! A36 A(20,19,24) 117.9407 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.3315 -DE/DX = 0.0 ! ! A38 A(19,20,29) 118.9168 -DE/DX = 0.0 ! ! A39 A(21,20,29) 120.7516 -DE/DX = 0.0 ! ! A40 A(20,21,22) 120.8635 -DE/DX = 0.0 ! ! A41 A(20,21,28) 119.2775 -DE/DX = 0.0 ! ! A42 A(22,21,28) 119.8591 -DE/DX = 0.0 ! ! A43 A(21,22,23) 119.6227 -DE/DX = 0.0 ! ! A44 A(21,22,27) 120.2352 -DE/DX = 0.0 ! ! A45 A(23,22,27) 120.1421 -DE/DX = 0.0 ! ! A46 A(22,23,24) 119.7481 -DE/DX = 0.0 ! ! A47 A(22,23,26) 120.2948 -DE/DX = 0.0 ! ! A48 A(24,23,26) 119.9571 -DE/DX = 0.0 ! ! A49 A(19,24,23) 121.4935 -DE/DX = 0.0 ! ! A50 A(19,24,25) 119.0797 -DE/DX = 0.0 ! ! A51 A(23,24,25) 119.4268 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,17,31) 0.0 -DE/DX = 0.0 ! ! D7 D(32,1,17,18) 0.0 -DE/DX = 0.0 ! ! D8 D(32,1,17,31) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(1,17,18,19) 0.0 -DE/DX = 0.0 ! ! D42 D(1,17,18,30) 180.0 -DE/DX = 0.0 ! ! D43 D(31,17,18,19) 180.0 -DE/DX = 0.0 ! ! D44 D(31,17,18,30) 0.0 -DE/DX = 0.0 ! ! D45 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D46 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D47 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D48 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D49 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D50 D(18,19,20,29) 0.0 -DE/DX = 0.0 ! ! D51 D(24,19,20,21) 0.0 -DE/DX = 0.0 ! ! D52 D(24,19,20,29) 180.0 -DE/DX = 0.0 ! ! D53 D(18,19,24,23) 180.0 -DE/DX = 0.0 ! ! D54 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D55 D(20,19,24,23) 0.0 -DE/DX = 0.0 ! ! D56 D(20,19,24,25) 180.0 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) 0.0 -DE/DX = 0.0 ! ! D58 D(19,20,21,28) 180.0 -DE/DX = 0.0 ! ! D59 D(29,20,21,22) 180.0 -DE/DX = 0.0 ! ! D60 D(29,20,21,28) 0.0 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(20,21,22,27) 180.0 -DE/DX = 0.0 ! ! D63 D(28,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(28,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 0.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,26) 180.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) 180.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,26) 0.0 -DE/DX = 0.0 ! ! D69 D(22,23,24,19) 0.0 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 180.0 -DE/DX = 0.0 ! ! D71 D(26,23,24,19) 180.0 -DE/DX = 0.0 ! ! D72 D(26,23,24,25) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.486236 3 6 0 1.150388 -0.000000 2.176942 4 6 0 1.330287 0.000000 3.625314 5 6 0 0.261653 0.000000 4.536663 6 6 0 0.493984 0.000000 5.902499 7 6 0 1.798594 0.000000 6.395325 8 6 0 2.868996 0.000000 5.508257 9 6 0 2.635477 0.000000 4.139070 10 1 0 3.471746 -0.000000 3.449105 11 1 0 3.885842 0.000000 5.882189 12 1 0 1.975789 0.000000 7.464145 13 1 0 -0.343453 0.000000 6.590120 14 1 0 -0.758506 0.000000 4.173559 15 1 0 2.061530 -0.000000 1.584050 16 1 0 -0.960721 0.000000 1.987560 17 6 0 -1.346311 -0.000000 -0.605657 18 6 0 -1.777220 -0.000000 -1.890181 19 6 0 -1.156891 -0.000000 -3.211966 20 6 0 0.224114 -0.000000 -3.476229 21 6 0 0.687456 -0.000000 -4.784769 22 6 0 -0.200576 -0.000000 -5.856769 23 6 0 -1.571368 -0.000000 -5.614686 24 6 0 -2.039217 -0.000000 -4.310392 25 1 0 -3.108252 -0.000000 -4.127775 26 1 0 -2.272281 -0.000000 -6.440879 27 1 0 0.172341 -0.000000 -6.874338 28 1 0 1.755409 -0.000000 -4.968831 29 1 0 0.914275 -0.000000 -2.646394 30 1 0 -2.862575 -0.000000 -1.967319 31 1 0 -2.143709 -0.000000 0.130725 32 8 0 1.053409 -0.000000 -0.630747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486236 0.000000 3 C 2.462208 1.341815 0.000000 4 C 3.861679 2.518992 1.459501 0.000000 5 C 4.544202 3.061629 2.521533 1.404469 0.000000 6 C 5.923134 4.443805 3.782940 2.425896 1.385455 7 C 6.643427 5.228202 4.267895 2.809319 2.411807 8 C 6.210639 4.940425 3.748503 2.431687 2.782486 9 C 4.906897 3.739421 2.460780 1.402664 2.406890 10 H 4.893807 3.988217 2.647093 2.148696 3.389318 11 H 7.049817 5.867212 4.605602 3.409450 3.865901 12 H 7.721218 6.295962 5.351243 3.892724 3.392405 13 H 6.599064 5.115427 4.659152 3.404626 2.140756 14 H 4.241925 2.792317 2.762309 2.159543 1.082853 15 H 2.599831 2.063849 1.087061 2.168289 3.457959 16 H 2.207573 1.083656 2.119586 2.816195 2.827034 17 C 1.476270 2.487683 3.738497 5.006525 5.387857 18 C 2.594474 3.815586 5.011225 6.330662 6.742502 19 C 3.413959 4.838542 5.862070 7.275606 7.877405 20 C 3.483446 4.967523 5.728554 7.187179 8.012980 21 C 4.833902 6.308573 6.977086 8.434615 9.331152 22 C 5.860203 7.345744 8.146510 9.604866 10.403706 23 C 5.830428 7.272708 8.253328 9.684896 10.315515 24 C 4.768426 6.144859 7.229044 8.621426 9.141356 25 H 5.167181 6.417036 7.608250 8.933701 9.296706 26 H 6.829948 8.246358 9.272622 10.691433 11.266200 27 H 6.876498 8.362350 9.103969 10.563311 11.411350 28 H 5.269796 6.689496 7.171341 8.604654 9.622148 29 H 2.799875 4.232556 4.829112 6.285491 7.212644 30 H 3.473425 4.485686 5.768776 6.989824 7.215441 31 H 2.147691 2.536315 3.877895 4.927555 5.019766 32 O 1.227808 2.364590 2.809364 4.265058 5.227715 6 7 8 9 10 6 C 0.000000 7 C 1.394591 0.000000 8 C 2.407510 1.390198 0.000000 9 C 2.774108 2.406462 1.388958 0.000000 10 H 3.858264 3.388163 2.145557 1.084157 0.000000 11 H 3.391919 2.149399 1.083421 2.145199 2.468071 12 H 2.152785 1.083408 2.150190 3.389884 4.284674 13 H 1.083570 2.150886 3.389728 3.857677 4.941833 14 H 2.134940 3.387478 3.865254 3.394158 4.291837 15 H 4.594149 4.818455 4.006421 2.618691 2.338192 16 H 4.176471 5.200212 5.202118 4.190660 4.667212 17 C 6.763341 7.674906 7.426221 6.194116 6.297203 18 C 8.116910 9.024193 8.736373 7.471530 7.487297 19 C 9.262767 10.051613 9.604689 8.271625 8.111359 20 C 9.382611 9.996328 9.365704 7.987957 7.649011 21 C 10.689019 11.235174 10.521669 9.133986 8.691890 22 C 11.779763 12.414125 11.772260 10.390381 10.004262 23 C 11.700907 12.473853 11.976506 10.622302 10.372334 24 C 10.522369 11.372826 10.977086 9.656406 9.517379 25 H 10.657509 11.610890 11.339339 10.066337 10.035212 26 H 12.649554 13.466261 13.008251 11.662822 11.437029 27 H 12.780885 13.368944 12.672830 11.285486 10.837876 28 H 10.944269 11.364239 10.536103 9.150322 8.591127 29 H 8.559219 9.084862 8.385659 7.000362 6.610278 30 H 8.555731 9.573940 9.419934 8.216847 8.334343 31 H 6.345928 7.401822 7.351534 6.237583 6.522651 32 O 6.557154 7.065479 6.401854 5.025346 4.742737 11 12 13 14 15 11 H 0.000000 12 H 2.480099 0.000000 13 H 4.288136 2.478468 0.000000 14 H 4.948676 4.278356 2.451945 0.000000 15 H 4.669274 5.880720 5.553799 3.828598 0.000000 16 H 6.217500 6.214183 4.643767 2.195331 3.049069 17 C 8.334721 8.726858 7.265324 4.815228 4.050703 18 C 9.616653 10.079111 8.600650 6.148717 5.177478 19 C 10.398693 11.126231 9.835780 7.396261 5.775811 20 C 10.049291 11.079718 10.082337 7.712639 5.383542 21 C 11.136143 12.316481 11.421509 9.074274 6.515361 22 C 12.429882 13.497531 12.447709 10.045834 7.777076 23 C 12.726323 13.551315 12.266420 9.821939 8.063482 24 C 11.789616 12.440257 11.031626 8.580072 7.180569 25 H 12.211336 12.657807 11.068757 8.627482 7.703998 26 H 13.776084 14.539457 13.172977 10.721838 9.120384 27 H 13.286048 14.451454 13.474333 11.087042 8.666796 28 H 11.058182 12.434929 11.747960 9.481723 6.560027 29 H 9.031442 10.166111 9.321753 7.022105 4.383247 30 H 10.351615 10.600108 8.920524 6.491340 6.071164 31 H 8.332756 8.411261 6.705572 4.273557 4.449290 32 O 7.102184 8.147274 7.354736 5.134627 2.433441 16 17 18 19 20 16 H 0.000000 17 C 2.621728 0.000000 18 C 3.962770 1.354874 0.000000 19 C 5.203225 2.613183 1.460111 0.000000 20 C 5.590781 3.272066 2.553603 1.406061 0.000000 21 C 6.970002 4.647707 3.801745 2.423907 1.388150 22 C 7.881074 5.374652 4.268446 2.812388 2.418126 23 C 7.626732 5.014082 3.730189 2.438208 2.792267 24 C 6.389629 3.768976 2.434351 1.408914 2.412155 25 H 6.481452 3.938242 2.603550 2.155578 3.395463 26 H 8.529876 5.908235 4.577548 3.416135 3.875711 27 H 8.934040 6.450012 5.351879 3.896130 3.398503 28 H 7.467848 5.353313 4.685889 3.401186 2.138393 29 H 4.998914 3.045465 2.795712 2.146997 1.079328 30 H 4.388408 2.037936 1.088093 2.111517 3.435762 31 H 2.201658 1.085404 2.053868 3.485311 4.314708 32 O 3.303370 2.399851 3.098166 3.398251 2.963865 21 22 23 24 25 21 C 0.000000 22 C 1.392044 0.000000 23 C 2.406460 1.392004 0.000000 24 C 2.767630 2.402474 1.385664 0.000000 25 H 3.852147 3.382898 2.138437 1.084520 0.000000 26 H 3.391570 2.152474 1.083455 2.143197 2.459532 27 H 2.152125 1.083749 2.151103 3.385972 4.278539 28 H 1.083699 2.148096 3.388890 3.851328 4.935846 29 H 2.150370 3.398441 3.871586 3.389985 4.286631 30 H 4.532190 4.713179 3.869173 2.483527 2.174379 31 H 5.672528 6.294907 5.773848 4.442346 4.366368 32 O 4.170110 5.374364 5.632859 4.806674 5.435864 26 27 28 29 30 26 H 0.000000 27 H 2.482753 0.000000 28 H 4.288265 2.477309 0.000000 29 H 4.955023 4.292548 2.470065 0.000000 30 H 4.512337 5.769709 5.507709 3.837413 0.000000 31 H 6.572862 7.378007 6.419392 4.130818 2.217783 32 O 6.694613 6.305450 4.394517 2.020443 4.137796 31 32 31 H 0.000000 32 O 3.286548 0.000000 Stoichiometry C17H14O Framework group CS[SG(C17H14O)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.308740 0.000000 2 6 0 -1.179045 0.596108 -0.000000 3 6 0 -1.026612 1.929236 -0.000000 4 6 0 -2.066092 2.953748 -0.000000 5 6 0 -3.439678 2.660837 -0.000000 6 6 0 -4.381761 3.676694 -0.000000 7 6 0 -3.978454 5.011695 -0.000000 8 6 0 -2.623054 5.320791 -0.000000 9 6 0 -1.679036 4.301952 -0.000000 10 1 0 -0.622544 4.545308 -0.000000 11 1 0 -2.300623 6.355122 -0.000000 12 1 0 -4.718480 5.802982 -0.000000 13 1 0 -5.437105 3.430983 -0.000000 14 1 0 -3.772716 1.630470 -0.000000 15 1 0 -0.001544 2.291090 -0.000000 16 1 0 -2.161655 0.139175 -0.000000 17 6 0 -0.339186 -1.745517 0.000000 18 6 0 0.417493 -2.869403 0.000000 19 6 0 1.843746 -3.182017 0.000000 20 6 0 2.894170 -2.247342 0.000000 21 6 0 4.214338 -2.676432 0.000000 22 6 0 4.524116 -4.033570 0.000000 23 6 0 3.497505 -4.973647 0.000000 24 6 0 2.177961 -4.550717 0.000000 25 1 0 1.382241 -5.287612 0.000000 26 1 0 3.726203 -6.032690 0.000000 27 1 0 5.558401 -4.357246 0.000000 28 1 0 5.010547 -1.941275 0.000000 29 1 0 2.656037 -1.194612 0.000000 30 1 0 -0.182096 -3.777389 0.000000 31 1 0 -1.408835 -1.929776 0.000000 32 8 0 1.141713 0.142928 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025729 0.1228918 0.1154356 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-D ec-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C17H14O cis,trans-dibenzylacetone\\0,1\C,0.,-0.0000000067,0.\C,0.,-0.000000002 6,1.486235804\C,1.1503875015,-0.0000000025,2.176942414\C,1.3302867387, 0.0000000013,3.625314155\C,0.2616533986,0.0000000054,4.5366631528\C,0. 4939844086,0.0000000088,5.9024992244\C,1.7985941704,0.0000000082,6.395 3253596\C,2.868995981,0.0000000042,5.5082574598\C,2.6354770895,0.00000 00008,4.1390701561\H,3.4717455993,-0.0000000024,3.4491052725\H,3.88584 24835,0.0000000037,5.8821891547\H,1.9757887133,0.0000000109,7.46414519 07\H,-0.3434530793,0.000000012,6.590119846\H,-0.7585061175,0.000000005 9,4.1735588583\H,2.0615300404,-0.0000000054,1.5840497903\H,-0.96072056 33,0.0000000002,1.9875603838\C,-1.3463108823,-0.0000000064,-0.60565706 81\C,-1.7772201156,-0.0000000093,-1.8901806994\C,-1.1568906389,-0.0000 000139,-3.2119656575\C,0.2241137669,-0.0000000167,-3.4762293844\C,0.68 74557776,-0.000000021,-4.7847690157\C,-0.2005764898,-0.0000000226,-5.8 567694902\C,-1.5713684037,-0.0000000199,-5.6146858608\C,-2.0392169076, -0.0000000156,-4.3103918203\H,-3.108251835,-0.0000000135,-4.1277749189 \H,-2.27228126,-0.0000000211,-6.4408791285\H,0.1723408216,-0.000000026 ,-6.8743377788\H,1.755409277,-0.0000000231,-4.9688312863\H,0.914274833 3,-0.0000000154,-2.6463943262\H,-2.8625753372,-0.0000000079,-1.9673193 525\H,-2.1437085779,-0.0000000032,0.1307253374\O,1.0534086693,-0.00000 00101,-0.6307474425\\Version=ES64L-G16RevC.01\State=1-A'\HF=-731.64475 15\RMSD=4.005e-09\RMSF=2.853e-06\Dipole=-0.6104002,0.,0.5743408\Quadru pole=2.121424,-13.2181666,11.0967426,0.,3.865644,0.\PG=CS [SG(C17H14O1 )]\\@ The archive entry for this job was punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 1 hours 6 minutes 31.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 33.3 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 16:33:28 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/672935/Gau-2796.chk" --------------------------------- C17H14O cis,trans-dibenzylacetone --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000067,0. C,0,0.,-0.0000000026,1.486235804 C,0,1.1503875015,-0.0000000025,2.176942414 C,0,1.3302867387,0.0000000013,3.625314155 C,0,0.2616533986,0.0000000054,4.5366631528 C,0,0.4939844086,0.0000000088,5.9024992244 C,0,1.7985941704,0.0000000082,6.3953253596 C,0,2.868995981,0.0000000042,5.5082574598 C,0,2.6354770895,0.0000000008,4.1390701561 H,0,3.4717455993,-0.0000000024,3.4491052725 H,0,3.8858424835,0.0000000037,5.8821891547 H,0,1.9757887133,0.0000000109,7.4641451907 H,0,-0.3434530793,0.000000012,6.590119846 H,0,-0.7585061175,0.0000000059,4.1735588583 H,0,2.0615300404,-0.0000000054,1.5840497903 H,0,-0.9607205633,0.0000000002,1.9875603838 C,0,-1.3463108823,-0.0000000064,-0.6056570681 C,0,-1.7772201156,-0.0000000093,-1.8901806994 C,0,-1.1568906389,-0.0000000139,-3.2119656575 C,0,0.2241137669,-0.0000000167,-3.4762293844 C,0,0.6874557776,-0.000000021,-4.7847690157 C,0,-0.2005764898,-0.0000000226,-5.8567694902 C,0,-1.5713684037,-0.0000000199,-5.6146858608 C,0,-2.0392169076,-0.0000000156,-4.3103918203 H,0,-3.108251835,-0.0000000135,-4.1277749189 H,0,-2.27228126,-0.0000000211,-6.4408791285 H,0,0.1723408216,-0.000000026,-6.8743377788 H,0,1.755409277,-0.0000000231,-4.9688312863 H,0,0.9142748333,-0.0000000154,-2.6463943262 H,0,-2.8625753372,-0.0000000079,-1.9673193525 H,0,-2.1437085779,-0.0000000032,0.1307253374 O,0,1.0534086693,-0.0000000101,-0.6307474425 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4862 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.4763 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.2278 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3418 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0837 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4595 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4045 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4027 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3855 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3946 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3902 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.389 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.3549 calculate D2E/DX2 analytically ! ! R20 R(17,31) 1.0854 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4601 calculate D2E/DX2 analytically ! ! R22 R(18,30) 1.0881 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4061 calculate D2E/DX2 analytically ! ! R24 R(19,24) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.3882 calculate D2E/DX2 analytically ! ! R26 R(20,29) 1.0793 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.392 calculate D2E/DX2 analytically ! ! R28 R(21,28) 1.0837 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.392 calculate D2E/DX2 analytically ! ! R30 R(22,27) 1.0837 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.3857 calculate D2E/DX2 analytically ! ! R32 R(23,26) 1.0835 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 114.2213 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 120.9118 calculate D2E/DX2 analytically ! ! A3 A(17,1,32) 124.8669 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9811 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 117.5565 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 121.4624 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 128.0614 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 115.9663 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 115.9723 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 123.3778 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 118.5662 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 118.056 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8044 calculate D2E/DX2 analytically ! ! A14 A(4,5,14) 119.9498 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 119.2458 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.3481 calculate D2E/DX2 analytically ! ! A17 A(5,6,13) 119.7357 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 119.9161 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.6562 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 120.1076 calculate D2E/DX2 analytically ! ! A21 A(8,7,12) 120.2362 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 119.9705 calculate D2E/DX2 analytically ! ! A23 A(7,8,11) 120.1603 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 119.8692 calculate D2E/DX2 analytically ! ! A25 A(4,9,8) 121.1647 calculate D2E/DX2 analytically ! ! A26 A(4,9,10) 118.9897 calculate D2E/DX2 analytically ! ! A27 A(8,9,10) 119.8456 calculate D2E/DX2 analytically ! ! A28 A(1,17,18) 132.7659 calculate D2E/DX2 analytically ! ! A29 A(1,17,31) 113.0568 calculate D2E/DX2 analytically ! ! A30 A(18,17,31) 114.1773 calculate D2E/DX2 analytically ! ! A31 A(17,18,19) 136.3141 calculate D2E/DX2 analytically ! ! A32 A(17,18,30) 112.61 calculate D2E/DX2 analytically ! ! A33 A(19,18,30) 111.0759 calculate D2E/DX2 analytically ! ! A34 A(18,19,20) 125.9742 calculate D2E/DX2 analytically ! ! A35 A(18,19,24) 116.0851 calculate D2E/DX2 analytically ! ! A36 A(20,19,24) 117.9407 calculate D2E/DX2 analytically ! ! A37 A(19,20,21) 120.3315 calculate D2E/DX2 analytically ! ! A38 A(19,20,29) 118.9168 calculate D2E/DX2 analytically ! ! A39 A(21,20,29) 120.7516 calculate D2E/DX2 analytically ! ! A40 A(20,21,22) 120.8635 calculate D2E/DX2 analytically ! ! A41 A(20,21,28) 119.2775 calculate D2E/DX2 analytically ! ! A42 A(22,21,28) 119.8591 calculate D2E/DX2 analytically ! ! A43 A(21,22,23) 119.6227 calculate D2E/DX2 analytically ! ! A44 A(21,22,27) 120.2352 calculate D2E/DX2 analytically ! ! A45 A(23,22,27) 120.1421 calculate D2E/DX2 analytically ! ! A46 A(22,23,24) 119.7481 calculate D2E/DX2 analytically ! ! A47 A(22,23,26) 120.2948 calculate D2E/DX2 analytically ! ! A48 A(24,23,26) 119.9571 calculate D2E/DX2 analytically ! ! A49 A(19,24,23) 121.4935 calculate D2E/DX2 analytically ! ! A50 A(19,24,25) 119.0797 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 119.4268 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,18) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,17,31) 0.0 calculate D2E/DX2 analytically ! ! D7 D(32,1,17,18) 0.0 calculate D2E/DX2 analytically ! ! D8 D(32,1,17,31) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D39 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D40 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D41 D(1,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D42 D(1,17,18,30) 180.0 calculate D2E/DX2 analytically ! ! D43 D(31,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D44 D(31,17,18,30) 0.0 calculate D2E/DX2 analytically ! ! D45 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D46 D(17,18,19,24) 180.0 calculate D2E/DX2 analytically ! ! D47 D(30,18,19,20) 180.0 calculate D2E/DX2 analytically ! ! D48 D(30,18,19,24) 0.0 calculate D2E/DX2 analytically ! ! D49 D(18,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D50 D(18,19,20,29) 0.0 calculate D2E/DX2 analytically ! ! D51 D(24,19,20,21) 0.0 calculate D2E/DX2 analytically ! ! D52 D(24,19,20,29) 180.0 calculate D2E/DX2 analytically ! ! D53 D(18,19,24,23) 180.0 calculate D2E/DX2 analytically ! ! D54 D(18,19,24,25) 0.0 calculate D2E/DX2 analytically ! ! D55 D(20,19,24,23) 0.0 calculate D2E/DX2 analytically ! ! D56 D(20,19,24,25) 180.0 calculate D2E/DX2 analytically ! ! D57 D(19,20,21,22) 0.0 calculate D2E/DX2 analytically ! ! D58 D(19,20,21,28) 180.0 calculate D2E/DX2 analytically ! ! D59 D(29,20,21,22) 180.0 calculate D2E/DX2 analytically ! ! D60 D(29,20,21,28) 0.0 calculate D2E/DX2 analytically ! ! D61 D(20,21,22,23) 0.0 calculate D2E/DX2 analytically ! ! D62 D(20,21,22,27) 180.0 calculate D2E/DX2 analytically ! ! D63 D(28,21,22,23) 180.0 calculate D2E/DX2 analytically ! ! D64 D(28,21,22,27) 0.0 calculate D2E/DX2 analytically ! ! D65 D(21,22,23,24) 0.0 calculate D2E/DX2 analytically ! ! D66 D(21,22,23,26) 180.0 calculate D2E/DX2 analytically ! ! D67 D(27,22,23,24) 180.0 calculate D2E/DX2 analytically ! ! D68 D(27,22,23,26) 0.0 calculate D2E/DX2 analytically ! ! D69 D(22,23,24,19) 0.0 calculate D2E/DX2 analytically ! ! D70 D(22,23,24,25) 180.0 calculate D2E/DX2 analytically ! ! D71 D(26,23,24,19) 180.0 calculate D2E/DX2 analytically ! ! D72 D(26,23,24,25) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.486236 3 6 0 1.150388 -0.000000 2.176942 4 6 0 1.330287 0.000000 3.625314 5 6 0 0.261653 0.000000 4.536663 6 6 0 0.493984 0.000000 5.902499 7 6 0 1.798594 0.000000 6.395325 8 6 0 2.868996 0.000000 5.508257 9 6 0 2.635477 0.000000 4.139070 10 1 0 3.471746 -0.000000 3.449105 11 1 0 3.885842 0.000000 5.882189 12 1 0 1.975789 0.000000 7.464145 13 1 0 -0.343453 0.000000 6.590120 14 1 0 -0.758506 0.000000 4.173559 15 1 0 2.061530 -0.000000 1.584050 16 1 0 -0.960721 0.000000 1.987560 17 6 0 -1.346311 -0.000000 -0.605657 18 6 0 -1.777220 -0.000000 -1.890181 19 6 0 -1.156891 -0.000000 -3.211966 20 6 0 0.224114 -0.000000 -3.476229 21 6 0 0.687456 -0.000000 -4.784769 22 6 0 -0.200576 -0.000000 -5.856769 23 6 0 -1.571368 -0.000000 -5.614686 24 6 0 -2.039217 -0.000000 -4.310392 25 1 0 -3.108252 -0.000000 -4.127775 26 1 0 -2.272281 -0.000000 -6.440879 27 1 0 0.172341 -0.000000 -6.874338 28 1 0 1.755409 -0.000000 -4.968831 29 1 0 0.914275 -0.000000 -2.646394 30 1 0 -2.862575 -0.000000 -1.967319 31 1 0 -2.143709 -0.000000 0.130725 32 8 0 1.053409 -0.000000 -0.630747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486236 0.000000 3 C 2.462208 1.341815 0.000000 4 C 3.861679 2.518992 1.459501 0.000000 5 C 4.544202 3.061629 2.521533 1.404469 0.000000 6 C 5.923134 4.443805 3.782940 2.425896 1.385455 7 C 6.643427 5.228202 4.267895 2.809319 2.411807 8 C 6.210639 4.940425 3.748503 2.431687 2.782486 9 C 4.906897 3.739421 2.460780 1.402664 2.406890 10 H 4.893807 3.988217 2.647093 2.148696 3.389318 11 H 7.049817 5.867212 4.605602 3.409450 3.865901 12 H 7.721218 6.295962 5.351243 3.892724 3.392405 13 H 6.599064 5.115427 4.659152 3.404626 2.140756 14 H 4.241925 2.792317 2.762309 2.159543 1.082853 15 H 2.599831 2.063849 1.087061 2.168289 3.457959 16 H 2.207573 1.083656 2.119586 2.816195 2.827034 17 C 1.476270 2.487683 3.738497 5.006525 5.387857 18 C 2.594474 3.815586 5.011225 6.330662 6.742502 19 C 3.413959 4.838542 5.862070 7.275606 7.877405 20 C 3.483446 4.967523 5.728554 7.187179 8.012980 21 C 4.833902 6.308573 6.977086 8.434615 9.331152 22 C 5.860203 7.345744 8.146510 9.604866 10.403706 23 C 5.830428 7.272708 8.253328 9.684896 10.315515 24 C 4.768426 6.144859 7.229044 8.621426 9.141356 25 H 5.167181 6.417036 7.608250 8.933701 9.296706 26 H 6.829948 8.246358 9.272622 10.691433 11.266200 27 H 6.876498 8.362350 9.103969 10.563311 11.411350 28 H 5.269796 6.689496 7.171341 8.604654 9.622148 29 H 2.799875 4.232556 4.829112 6.285491 7.212644 30 H 3.473425 4.485686 5.768776 6.989824 7.215441 31 H 2.147691 2.536315 3.877895 4.927555 5.019766 32 O 1.227808 2.364590 2.809364 4.265058 5.227715 6 7 8 9 10 6 C 0.000000 7 C 1.394591 0.000000 8 C 2.407510 1.390198 0.000000 9 C 2.774108 2.406462 1.388958 0.000000 10 H 3.858264 3.388163 2.145557 1.084157 0.000000 11 H 3.391919 2.149399 1.083421 2.145199 2.468071 12 H 2.152785 1.083408 2.150190 3.389884 4.284674 13 H 1.083570 2.150886 3.389728 3.857677 4.941833 14 H 2.134940 3.387478 3.865254 3.394158 4.291837 15 H 4.594149 4.818455 4.006421 2.618691 2.338192 16 H 4.176471 5.200212 5.202118 4.190660 4.667212 17 C 6.763341 7.674906 7.426221 6.194116 6.297203 18 C 8.116910 9.024193 8.736373 7.471530 7.487297 19 C 9.262767 10.051613 9.604689 8.271625 8.111359 20 C 9.382611 9.996328 9.365704 7.987957 7.649011 21 C 10.689019 11.235174 10.521669 9.133986 8.691890 22 C 11.779763 12.414125 11.772260 10.390381 10.004262 23 C 11.700907 12.473853 11.976506 10.622302 10.372334 24 C 10.522369 11.372826 10.977086 9.656406 9.517379 25 H 10.657509 11.610890 11.339339 10.066337 10.035212 26 H 12.649554 13.466261 13.008251 11.662822 11.437029 27 H 12.780885 13.368944 12.672830 11.285486 10.837876 28 H 10.944269 11.364239 10.536103 9.150322 8.591127 29 H 8.559219 9.084862 8.385659 7.000362 6.610278 30 H 8.555731 9.573940 9.419934 8.216847 8.334343 31 H 6.345928 7.401822 7.351534 6.237583 6.522651 32 O 6.557154 7.065479 6.401854 5.025346 4.742737 11 12 13 14 15 11 H 0.000000 12 H 2.480099 0.000000 13 H 4.288136 2.478468 0.000000 14 H 4.948676 4.278356 2.451945 0.000000 15 H 4.669274 5.880720 5.553799 3.828598 0.000000 16 H 6.217500 6.214183 4.643767 2.195331 3.049069 17 C 8.334721 8.726858 7.265324 4.815228 4.050703 18 C 9.616653 10.079111 8.600650 6.148717 5.177478 19 C 10.398693 11.126231 9.835780 7.396261 5.775811 20 C 10.049291 11.079718 10.082337 7.712639 5.383542 21 C 11.136143 12.316481 11.421509 9.074274 6.515361 22 C 12.429882 13.497531 12.447709 10.045834 7.777076 23 C 12.726323 13.551315 12.266420 9.821939 8.063482 24 C 11.789616 12.440257 11.031626 8.580072 7.180569 25 H 12.211336 12.657807 11.068757 8.627482 7.703998 26 H 13.776084 14.539457 13.172977 10.721838 9.120384 27 H 13.286048 14.451454 13.474333 11.087042 8.666796 28 H 11.058182 12.434929 11.747960 9.481723 6.560027 29 H 9.031442 10.166111 9.321753 7.022105 4.383247 30 H 10.351615 10.600108 8.920524 6.491340 6.071164 31 H 8.332756 8.411261 6.705572 4.273557 4.449290 32 O 7.102184 8.147274 7.354736 5.134627 2.433441 16 17 18 19 20 16 H 0.000000 17 C 2.621728 0.000000 18 C 3.962770 1.354874 0.000000 19 C 5.203225 2.613183 1.460111 0.000000 20 C 5.590781 3.272066 2.553603 1.406061 0.000000 21 C 6.970002 4.647707 3.801745 2.423907 1.388150 22 C 7.881074 5.374652 4.268446 2.812388 2.418126 23 C 7.626732 5.014082 3.730189 2.438208 2.792267 24 C 6.389629 3.768976 2.434351 1.408914 2.412155 25 H 6.481452 3.938242 2.603550 2.155578 3.395463 26 H 8.529876 5.908235 4.577548 3.416135 3.875711 27 H 8.934040 6.450012 5.351879 3.896130 3.398503 28 H 7.467848 5.353313 4.685889 3.401186 2.138393 29 H 4.998914 3.045465 2.795712 2.146997 1.079328 30 H 4.388408 2.037936 1.088093 2.111517 3.435762 31 H 2.201658 1.085404 2.053868 3.485311 4.314708 32 O 3.303370 2.399851 3.098166 3.398251 2.963865 21 22 23 24 25 21 C 0.000000 22 C 1.392044 0.000000 23 C 2.406460 1.392004 0.000000 24 C 2.767630 2.402474 1.385664 0.000000 25 H 3.852147 3.382898 2.138437 1.084520 0.000000 26 H 3.391570 2.152474 1.083455 2.143197 2.459532 27 H 2.152125 1.083749 2.151103 3.385972 4.278539 28 H 1.083699 2.148096 3.388890 3.851328 4.935846 29 H 2.150370 3.398441 3.871586 3.389985 4.286631 30 H 4.532190 4.713179 3.869173 2.483527 2.174379 31 H 5.672528 6.294907 5.773848 4.442346 4.366368 32 O 4.170110 5.374364 5.632859 4.806674 5.435864 26 27 28 29 30 26 H 0.000000 27 H 2.482753 0.000000 28 H 4.288265 2.477309 0.000000 29 H 4.955023 4.292548 2.470065 0.000000 30 H 4.512337 5.769709 5.507709 3.837413 0.000000 31 H 6.572862 7.378007 6.419392 4.130818 2.217783 32 O 6.694613 6.305450 4.394517 2.020443 4.137796 31 32 31 H 0.000000 32 O 3.286548 0.000000 Stoichiometry C17H14O Framework group CS[SG(C17H14O)] Deg. of freedom 61 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.308740 0.000000 2 6 0 -1.179045 0.596108 0.000000 3 6 0 -1.026612 1.929236 -0.000000 4 6 0 -2.066092 2.953748 -0.000000 5 6 0 -3.439678 2.660837 -0.000000 6 6 0 -4.381761 3.676694 -0.000000 7 6 0 -3.978454 5.011695 -0.000000 8 6 0 -2.623054 5.320791 -0.000000 9 6 0 -1.679036 4.301952 -0.000000 10 1 0 -0.622544 4.545308 -0.000000 11 1 0 -2.300623 6.355122 -0.000000 12 1 0 -4.718480 5.802982 -0.000000 13 1 0 -5.437105 3.430983 0.000000 14 1 0 -3.772716 1.630470 0.000000 15 1 0 -0.001544 2.291090 -0.000000 16 1 0 -2.161655 0.139175 0.000000 17 6 0 -0.339186 -1.745517 0.000000 18 6 0 0.417493 -2.869403 0.000000 19 6 0 1.843746 -3.182017 0.000000 20 6 0 2.894170 -2.247342 0.000000 21 6 0 4.214338 -2.676432 -0.000000 22 6 0 4.524116 -4.033570 0.000000 23 6 0 3.497505 -4.973647 0.000000 24 6 0 2.177961 -4.550717 0.000000 25 1 0 1.382241 -5.287612 0.000000 26 1 0 3.726203 -6.032690 0.000000 27 1 0 5.558401 -4.357246 0.000000 28 1 0 5.010547 -1.941275 -0.000000 29 1 0 2.656037 -1.194612 -0.000000 30 1 0 -0.182096 -3.777389 0.000000 31 1 0 -1.408835 -1.929776 0.000000 32 8 0 1.141713 0.142928 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025729 0.1228918 0.1154356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 448 symmetry adapted cartesian basis functions of A' symmetry. There are 158 symmetry adapted cartesian basis functions of A" symmetry. There are 412 symmetry adapted basis functions of A' symmetry. There are 158 symmetry adapted basis functions of A" symmetry. 570 basis functions, 868 primitive gaussians, 606 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1066.6354262838 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 570 RedAO= T EigKep= 1.02D-06 NBF= 412 158 NBsUse= 566 1.00D-06 EigRej= 6.08D-07 NBFU= 408 158 Initial guess from the checkpoint file: "/scratch/webmo-13362/672935/Gau-2796.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.749739 0.000000 0.000000 0.661733 Ang= 82.86 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -731.644757396 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 566 NBasis= 570 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 566 NOA= 62 NOB= 62 NVA= 504 NVB= 504 **** Warning!!: The largest alpha MO coefficient is 0.14696870D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.16D-14 1.01D-09 XBig12= 4.53D+02 1.36D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.16D-14 1.01D-09 XBig12= 8.48D+01 1.29D+00. 96 vectors produced by pass 2 Test12= 3.16D-14 1.01D-09 XBig12= 1.30D+00 1.25D-01. 96 vectors produced by pass 3 Test12= 3.16D-14 1.01D-09 XBig12= 5.27D-03 7.79D-03. 96 vectors produced by pass 4 Test12= 3.16D-14 1.01D-09 XBig12= 1.25D-05 3.14D-04. 95 vectors produced by pass 5 Test12= 3.16D-14 1.01D-09 XBig12= 1.77D-08 9.00D-06. 40 vectors produced by pass 6 Test12= 3.16D-14 1.01D-09 XBig12= 2.18D-11 3.02D-07. 3 vectors produced by pass 7 Test12= 3.16D-14 1.01D-09 XBig12= 2.72D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 618 with 99 vectors. Isotropic polarizability for W= 0.000000 254.23 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') (A") (A") (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (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 -- -19.09995 -10.25622 -10.20244 -10.19732 -10.19376 Alpha occ. eigenvalues -- -10.19184 -10.18812 -10.18800 -10.18748 -10.18674 Alpha occ. eigenvalues -- -10.18582 -10.18327 -10.18235 -10.18192 -10.17927 Alpha occ. eigenvalues -- -10.17837 -10.17579 -10.17050 -1.03250 -0.87733 Alpha occ. eigenvalues -- -0.86916 -0.81407 -0.80518 -0.76417 -0.76096 Alpha occ. eigenvalues -- -0.75394 -0.74066 -0.67737 -0.63733 -0.62264 Alpha occ. eigenvalues -- -0.61294 -0.60353 -0.56559 -0.53745 -0.53041 Alpha occ. eigenvalues -- -0.51357 -0.49565 -0.48169 -0.47026 -0.46318 Alpha occ. eigenvalues -- -0.45393 -0.44326 -0.43844 -0.43569 -0.42382 Alpha occ. eigenvalues -- -0.41005 -0.40856 -0.39067 -0.39060 -0.38408 Alpha occ. eigenvalues -- -0.38134 -0.36476 -0.35776 -0.35418 -0.34390 Alpha occ. eigenvalues -- -0.31623 -0.30864 -0.27097 -0.26181 -0.25312 Alpha occ. eigenvalues -- -0.24735 -0.23754 Alpha virt. eigenvalues -- -0.09907 -0.05035 -0.02616 -0.01747 -0.00414 Alpha virt. eigenvalues -- -0.00269 0.00176 0.00934 0.01826 0.02199 Alpha virt. eigenvalues -- 0.03212 0.03525 0.03711 0.04473 0.04645 Alpha virt. eigenvalues -- 0.04814 0.05527 0.05663 0.05779 0.06572 Alpha virt. eigenvalues -- 0.07006 0.07451 0.07933 0.08019 0.08335 Alpha virt. eigenvalues -- 0.09392 0.09406 0.09488 0.10182 0.10896 Alpha virt. eigenvalues -- 0.11554 0.12204 0.12527 0.12904 0.12965 Alpha virt. eigenvalues -- 0.13182 0.13628 0.13826 0.14194 0.14691 Alpha virt. eigenvalues -- 0.14721 0.15078 0.15165 0.15832 0.15911 Alpha virt. eigenvalues -- 0.16430 0.16711 0.17234 0.17472 0.17510 Alpha virt. eigenvalues -- 0.18132 0.18314 0.18789 0.19317 0.19762 Alpha virt. eigenvalues -- 0.19903 0.19972 0.20336 0.20625 0.20785 Alpha virt. eigenvalues -- 0.20968 0.21015 0.22113 0.22466 0.22623 Alpha virt. eigenvalues -- 0.22687 0.22962 0.23252 0.23518 0.23794 Alpha virt. eigenvalues -- 0.23830 0.24131 0.24429 0.25068 0.25469 Alpha virt. eigenvalues -- 0.26000 0.26752 0.26918 0.27325 0.28425 Alpha virt. eigenvalues -- 0.28564 0.29203 0.29850 0.30124 0.31017 Alpha virt. eigenvalues -- 0.31275 0.31324 0.31623 0.32014 0.32624 Alpha virt. eigenvalues -- 0.33375 0.33531 0.34044 0.35481 0.36201 Alpha virt. eigenvalues -- 0.37044 0.38377 0.38682 0.39400 0.39871 Alpha virt. eigenvalues -- 0.41387 0.42515 0.43469 0.44593 0.45676 Alpha virt. eigenvalues -- 0.45710 0.47094 0.47558 0.48315 0.49055 Alpha virt. eigenvalues -- 0.49692 0.49943 0.50825 0.50953 0.51290 Alpha virt. eigenvalues -- 0.51759 0.51931 0.52161 0.52499 0.52781 Alpha virt. eigenvalues -- 0.53379 0.53475 0.53776 0.54191 0.54213 Alpha virt. eigenvalues -- 0.54843 0.55463 0.55876 0.56003 0.56849 Alpha virt. eigenvalues -- 0.56904 0.57390 0.58172 0.59278 0.59614 Alpha virt. eigenvalues -- 0.59882 0.60467 0.60554 0.60690 0.62291 Alpha virt. eigenvalues -- 0.63115 0.63197 0.63437 0.63495 0.63955 Alpha virt. eigenvalues -- 0.64534 0.64940 0.65025 0.65929 0.66522 Alpha virt. eigenvalues -- 0.67846 0.68268 0.68945 0.68975 0.69596 Alpha virt. eigenvalues -- 0.69769 0.70257 0.70366 0.71848 0.71931 Alpha virt. eigenvalues -- 0.72868 0.73230 0.74416 0.75799 0.76034 Alpha virt. eigenvalues -- 0.76268 0.76335 0.76940 0.77038 0.78037 Alpha virt. eigenvalues -- 0.78599 0.79132 0.79607 0.79889 0.80704 Alpha virt. eigenvalues -- 0.80983 0.81826 0.82248 0.82306 0.82916 Alpha virt. eigenvalues -- 0.83093 0.83352 0.83444 0.84163 0.84370 Alpha virt. eigenvalues -- 0.85150 0.85374 0.85591 0.86758 0.87385 Alpha virt. eigenvalues -- 0.87462 0.88658 0.89986 0.90667 0.91053 Alpha virt. eigenvalues -- 0.91677 0.93883 0.96074 0.97165 0.97937 Alpha virt. eigenvalues -- 0.99495 1.01245 1.02785 1.03436 1.04746 Alpha virt. eigenvalues -- 1.05742 1.06758 1.07533 1.08519 1.09435 Alpha virt. eigenvalues -- 1.10345 1.11318 1.12247 1.14181 1.14400 Alpha virt. eigenvalues -- 1.14632 1.16333 1.16970 1.17671 1.18539 Alpha virt. eigenvalues -- 1.18844 1.20720 1.20992 1.21703 1.22181 Alpha virt. eigenvalues -- 1.22496 1.23679 1.24045 1.24659 1.25009 Alpha virt. eigenvalues -- 1.26571 1.26871 1.27616 1.29189 1.30325 Alpha virt. eigenvalues -- 1.32555 1.32598 1.32898 1.33031 1.33379 Alpha virt. eigenvalues -- 1.34143 1.34494 1.35525 1.36401 1.36638 Alpha virt. eigenvalues -- 1.36999 1.38897 1.40577 1.42815 1.46670 Alpha virt. eigenvalues -- 1.46935 1.47745 1.48021 1.48811 1.49342 Alpha virt. eigenvalues -- 1.51383 1.53173 1.53956 1.56017 1.56627 Alpha virt. eigenvalues -- 1.57982 1.59453 1.59541 1.60243 1.60498 Alpha virt. eigenvalues -- 1.62677 1.63466 1.64680 1.66419 1.67365 Alpha virt. eigenvalues -- 1.67602 1.68536 1.70489 1.71052 1.72551 Alpha virt. eigenvalues -- 1.74691 1.75042 1.77009 1.77018 1.78017 Alpha virt. eigenvalues -- 1.79703 1.80034 1.81602 1.85432 1.88584 Alpha virt. eigenvalues -- 1.89138 1.90084 1.90597 1.93554 1.96455 Alpha virt. eigenvalues -- 1.96671 1.99603 2.01309 2.02240 2.08569 Alpha virt. eigenvalues -- 2.09712 2.09979 2.17423 2.18157 2.19856 Alpha virt. eigenvalues -- 2.21477 2.21719 2.22773 2.26029 2.26574 Alpha virt. eigenvalues -- 2.33044 2.33593 2.34008 2.35913 2.39219 Alpha virt. eigenvalues -- 2.40705 2.48203 2.53511 2.57362 2.58845 Alpha virt. eigenvalues -- 2.60449 2.62258 2.62867 2.63831 2.65477 Alpha virt. eigenvalues -- 2.66222 2.66468 2.67467 2.70500 2.70870 Alpha virt. eigenvalues -- 2.71138 2.72456 2.73148 2.73859 2.75024 Alpha virt. eigenvalues -- 2.75558 2.76059 2.76413 2.76675 2.76829 Alpha virt. eigenvalues -- 2.80452 2.81739 2.82778 2.82899 2.83015 Alpha virt. eigenvalues -- 2.83113 2.83817 2.84537 2.85220 2.85999 Alpha virt. eigenvalues -- 2.88631 2.91347 2.91953 2.93098 2.95207 Alpha virt. eigenvalues -- 2.95767 2.97017 2.98417 2.98469 2.98974 Alpha virt. eigenvalues -- 3.04969 3.07053 3.08605 3.09401 3.09439 Alpha virt. eigenvalues -- 3.11032 3.11040 3.11722 3.12188 3.13273 Alpha virt. eigenvalues -- 3.13632 3.16704 3.18637 3.18951 3.19650 Alpha virt. eigenvalues -- 3.21313 3.21681 3.23455 3.25035 3.27066 Alpha virt. eigenvalues -- 3.27869 3.28890 3.28982 3.29026 3.29632 Alpha virt. eigenvalues -- 3.29950 3.31173 3.31663 3.32562 3.32921 Alpha virt. eigenvalues -- 3.33236 3.34210 3.35825 3.36719 3.36917 Alpha virt. eigenvalues -- 3.39006 3.40061 3.42211 3.44166 3.44832 Alpha virt. eigenvalues -- 3.46413 3.46542 3.47555 3.48950 3.49715 Alpha virt. eigenvalues -- 3.49947 3.52633 3.53037 3.53576 3.55376 Alpha virt. eigenvalues -- 3.55457 3.56064 3.56443 3.57300 3.57530 Alpha virt. eigenvalues -- 3.58786 3.59023 3.59634 3.60033 3.60876 Alpha virt. eigenvalues -- 3.61775 3.61954 3.63325 3.64204 3.64719 Alpha virt. eigenvalues -- 3.67692 3.67813 3.68326 3.69246 3.70412 Alpha virt. eigenvalues -- 3.70687 3.72511 3.74262 3.74857 3.75234 Alpha virt. eigenvalues -- 3.75538 3.76119 3.77047 3.77661 3.78579 Alpha virt. eigenvalues -- 3.79807 3.80893 3.83102 3.84144 3.85947 Alpha virt. eigenvalues -- 3.86768 3.86966 3.88814 3.89918 3.91874 Alpha virt. eigenvalues -- 3.93053 3.93674 3.94571 3.95216 3.96572 Alpha virt. eigenvalues -- 3.97791 3.98945 4.01234 4.05063 4.10634 Alpha virt. eigenvalues -- 4.12612 4.13524 4.15136 4.15823 4.18965 Alpha virt. eigenvalues -- 4.25276 4.26271 4.30316 4.53191 4.54026 Alpha virt. eigenvalues -- 4.55785 4.58217 4.59160 4.65492 4.66777 Alpha virt. eigenvalues -- 4.75550 4.81434 4.82081 4.83352 5.04272 Alpha virt. eigenvalues -- 5.08032 5.18843 5.29160 5.29635 5.43888 Alpha virt. eigenvalues -- 6.09177 6.82333 6.95549 7.06666 7.28835 Alpha virt. eigenvalues -- 7.33593 23.66835 23.69129 23.83971 23.92098 Alpha virt. eigenvalues -- 23.99293 24.00290 24.02280 24.04836 24.06043 Alpha virt. eigenvalues -- 24.06494 24.09464 24.12866 24.13851 24.14929 Alpha virt. eigenvalues -- 24.16423 24.24898 24.25978 50.06353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.780239 0.805750 -0.284277 -0.127954 -0.052485 0.058339 2 C 0.805750 7.331434 0.567741 -0.286277 0.151412 -0.293050 3 C -0.284277 0.567741 5.814940 0.195738 0.280903 -0.056015 4 C -0.127954 -0.286277 0.195738 5.235742 0.066482 0.124879 5 C -0.052485 0.151412 0.280903 0.066482 7.037576 -1.193255 6 C 0.058339 -0.293050 -0.056015 0.124879 -1.193255 7.178054 7 C -0.008808 -0.010453 -0.074346 -0.236056 0.172926 0.282840 8 C 0.019817 -0.161518 -0.054470 0.089839 -0.457572 0.550415 9 C -0.104085 -0.154627 -0.342291 0.612561 0.025664 -0.612326 10 H 0.000476 0.003336 -0.020171 -0.063461 0.009402 -0.006690 11 H -0.000073 -0.000264 0.003384 0.014472 -0.010509 0.020601 12 H -0.000031 0.000129 -0.000755 -0.003826 0.022836 -0.070921 13 H 0.000101 0.001083 0.002823 0.027851 -0.029722 0.387441 14 H -0.004205 0.005604 -0.014209 -0.032973 0.428958 -0.093317 15 H -0.003812 -0.037934 0.409741 -0.098727 0.004694 0.006139 16 H -0.039315 0.233296 0.011436 -0.059919 0.020794 0.033485 17 C -0.025448 -1.266468 -0.182809 -0.174282 -0.019349 0.036386 18 C -0.217937 -0.235247 0.037886 -0.001606 -0.007977 -0.003772 19 C -0.585094 -0.597906 -0.095194 0.003384 -0.007860 -0.000400 20 C 0.174601 -0.015647 0.028125 -0.015965 0.004922 0.000413 21 C 0.096584 0.158687 -0.031497 -0.006668 0.000255 -0.000101 22 C -0.020569 -0.018126 0.006597 0.000230 0.000090 0.000010 23 C 0.028404 0.014764 -0.009755 -0.000283 -0.000195 -0.000030 24 C -0.230863 -0.082142 0.036743 0.006938 -0.000772 0.000021 25 H 0.000127 0.000457 0.000079 0.000004 -0.000001 -0.000000 26 H -0.000200 -0.000014 -0.000000 0.000000 -0.000000 -0.000000 27 H 0.000208 0.000041 0.000005 0.000000 0.000000 0.000000 28 H 0.000798 0.000230 -0.000260 -0.000006 -0.000001 -0.000000 29 H 0.001020 -0.014430 -0.004763 -0.000390 -0.000540 -0.000058 30 H 0.008902 -0.002031 -0.000495 -0.000178 0.000085 0.000015 31 H -0.036356 0.075304 -0.012074 0.004491 -0.002445 -0.001833 32 O 0.434544 -0.095664 -0.209990 -0.017922 -0.004186 0.003351 7 8 9 10 11 12 1 C -0.008808 0.019817 -0.104085 0.000476 -0.000073 -0.000031 2 C -0.010453 -0.161518 -0.154627 0.003336 -0.000264 0.000129 3 C -0.074346 -0.054470 -0.342291 -0.020171 0.003384 -0.000755 4 C -0.236056 0.089839 0.612561 -0.063461 0.014472 -0.003826 5 C 0.172926 -0.457572 0.025664 0.009402 -0.010509 0.022836 6 C 0.282840 0.550415 -0.612326 -0.006690 0.020601 -0.070921 7 C 5.076892 0.332405 0.196773 0.025688 -0.069177 0.434614 8 C 0.332405 5.724169 -0.179314 -0.049438 0.394493 -0.070856 9 C 0.196773 -0.179314 6.153802 0.432817 -0.015534 0.025528 10 H 0.025688 -0.049438 0.432817 0.574160 -0.006068 -0.000399 11 H -0.069177 0.394493 -0.015534 -0.006068 0.586603 -0.005709 12 H 0.434614 -0.070856 0.025528 -0.000399 -0.005709 0.586159 13 H -0.068875 0.017570 -0.001225 0.000098 -0.000413 -0.005553 14 H 0.020710 -0.007096 0.021427 -0.000480 0.000113 -0.000424 15 H -0.001458 0.020203 -0.010693 0.007652 -0.000060 -0.000003 16 H -0.003156 0.007740 -0.012487 0.000087 -0.000000 -0.000001 17 C -0.003159 0.028351 0.020773 -0.000053 -0.000013 0.000008 18 C 0.000077 0.001527 0.005791 0.000016 -0.000001 0.000000 19 C 0.000076 0.000749 0.004362 0.000001 -0.000000 -0.000000 20 C -0.000070 -0.000300 -0.003727 -0.000001 0.000000 0.000000 21 C -0.000008 -0.000123 -0.001828 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000015 0.000102 -0.000000 -0.000000 0.000000 23 C 0.000000 -0.000013 -0.000144 0.000000 -0.000000 -0.000000 24 C -0.000000 0.000104 0.001128 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 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 29 H 0.000002 0.000019 0.000247 -0.000000 0.000000 0.000000 30 H -0.000000 0.000001 -0.000008 0.000000 0.000000 -0.000000 31 H 0.000031 -0.000236 -0.001012 0.000000 -0.000000 0.000000 32 O -0.000338 0.004093 0.015132 -0.000332 0.000002 0.000000 13 14 15 16 17 18 1 C 0.000101 -0.004205 -0.003812 -0.039315 -0.025448 -0.217937 2 C 0.001083 0.005604 -0.037934 0.233296 -1.266468 -0.235247 3 C 0.002823 -0.014209 0.409741 0.011436 -0.182809 0.037886 4 C 0.027851 -0.032973 -0.098727 -0.059919 -0.174282 -0.001606 5 C -0.029722 0.428958 0.004694 0.020794 -0.019349 -0.007977 6 C 0.387441 -0.093317 0.006139 0.033485 0.036386 -0.003772 7 C -0.068875 0.020710 -0.001458 -0.003156 -0.003159 0.000077 8 C 0.017570 -0.007096 0.020203 0.007740 0.028351 0.001527 9 C -0.001225 0.021427 -0.010693 -0.012487 0.020773 0.005791 10 H 0.000098 -0.000480 0.007652 0.000087 -0.000053 0.000016 11 H -0.000413 0.000113 -0.000060 -0.000000 -0.000013 -0.000001 12 H -0.005553 -0.000424 -0.000003 -0.000001 0.000008 0.000000 13 H 0.588465 -0.006541 0.000025 0.000045 0.000014 0.000009 14 H -0.006541 0.598646 -0.000306 0.002125 -0.003618 0.000135 15 H 0.000025 -0.000306 0.539034 0.009129 0.020866 0.000625 16 H 0.000045 0.002125 0.009129 0.618040 0.084967 0.007915 17 C 0.000014 -0.003618 0.020866 0.084967 6.643283 1.130807 18 C 0.000009 0.000135 0.000625 0.007915 1.130807 6.133764 19 C 0.000001 -0.000006 0.001390 0.006054 -0.080976 -0.402586 20 C -0.000000 -0.000065 0.000178 -0.002107 -0.060246 -0.209471 21 C -0.000000 -0.000006 -0.000176 -0.000585 0.204374 0.582600 22 C -0.000000 0.000000 0.000024 0.000009 -0.052777 -0.159974 23 C 0.000000 0.000000 -0.000019 -0.000070 0.036862 -0.134591 24 C 0.000000 0.000022 0.000083 0.000390 -0.356474 -0.466809 25 H 0.000000 -0.000000 0.000000 -0.000000 0.002341 0.012943 26 H -0.000000 0.000000 -0.000000 0.000000 -0.000387 -0.001025 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000335 0.001923 28 H 0.000000 0.000000 -0.000000 -0.000000 0.000714 0.000328 29 H 0.000000 0.000000 -0.000049 -0.000018 0.001487 -0.033279 30 H 0.000000 0.000001 0.000001 -0.000049 -0.014686 0.401164 31 H 0.000000 -0.000099 -0.000054 0.001498 0.325981 -0.063071 32 O 0.000000 0.000037 0.006374 0.005370 0.121110 -0.038102 19 20 21 22 23 24 1 C -0.585094 0.174601 0.096584 -0.020569 0.028404 -0.230863 2 C -0.597906 -0.015647 0.158687 -0.018126 0.014764 -0.082142 3 C -0.095194 0.028125 -0.031497 0.006597 -0.009755 0.036743 4 C 0.003384 -0.015965 -0.006668 0.000230 -0.000283 0.006938 5 C -0.007860 0.004922 0.000255 0.000090 -0.000195 -0.000772 6 C -0.000400 0.000413 -0.000101 0.000010 -0.000030 0.000021 7 C 0.000076 -0.000070 -0.000008 0.000000 0.000000 -0.000000 8 C 0.000749 -0.000300 -0.000123 0.000015 -0.000013 0.000104 9 C 0.004362 -0.003727 -0.001828 0.000102 -0.000144 0.001128 10 H 0.000001 -0.000001 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000006 -0.000065 -0.000006 0.000000 0.000000 0.000022 15 H 0.001390 0.000178 -0.000176 0.000024 -0.000019 0.000083 16 H 0.006054 -0.002107 -0.000585 0.000009 -0.000070 0.000390 17 C -0.080976 -0.060246 0.204374 -0.052777 0.036862 -0.356474 18 C -0.402586 -0.209471 0.582600 -0.159974 -0.134591 -0.466809 19 C 6.974592 -0.133851 0.080734 -0.542602 0.203820 0.022746 20 C -0.133851 7.805662 -2.252618 0.821412 -0.526072 0.657699 21 C 0.080734 -2.252618 8.494189 -0.458303 0.494954 -1.430166 22 C -0.542602 0.821412 -0.458303 5.424252 0.259368 0.531870 23 C 0.203820 -0.526072 0.494954 0.259368 5.490984 -0.018541 24 C 0.022746 0.657699 -1.430166 0.531870 -0.018541 7.008764 25 H -0.091858 -0.006444 -0.001157 0.018759 -0.038448 0.428456 26 H 0.018393 -0.006404 0.018041 -0.063479 0.399164 -0.026370 27 H 0.003793 0.005376 -0.047731 0.424719 -0.069151 0.015851 28 H 0.035033 -0.111603 0.486944 -0.091543 0.032830 -0.015350 29 H 0.003790 0.457875 -0.123515 0.022800 -0.007555 0.017791 30 H -0.115815 -0.022292 -0.005911 0.000323 0.026592 0.035391 31 H 0.021262 -0.008972 0.000528 -0.000230 0.001365 0.005181 32 O -0.008509 -0.122536 0.094207 -0.012244 0.009773 -0.025247 25 26 27 28 29 30 1 C 0.000127 -0.000200 0.000208 0.000798 0.001020 0.008902 2 C 0.000457 -0.000014 0.000041 0.000230 -0.014430 -0.002031 3 C 0.000079 -0.000000 0.000005 -0.000260 -0.004763 -0.000495 4 C 0.000004 0.000000 0.000000 -0.000006 -0.000390 -0.000178 5 C -0.000001 -0.000000 0.000000 -0.000001 -0.000540 0.000085 6 C -0.000000 -0.000000 0.000000 -0.000000 -0.000058 0.000015 7 C -0.000000 0.000000 0.000000 0.000000 0.000002 -0.000000 8 C 0.000000 0.000000 -0.000000 -0.000000 0.000019 0.000001 9 C 0.000000 0.000000 -0.000000 -0.000003 0.000247 -0.000008 10 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 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 0.000001 15 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000049 0.000001 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000018 -0.000049 17 C 0.002341 -0.000387 0.000335 0.000714 0.001487 -0.014686 18 C 0.012943 -0.001025 0.001923 0.000328 -0.033279 0.401164 19 C -0.091858 0.018393 0.003793 0.035033 0.003790 -0.115815 20 C -0.006444 -0.006404 0.005376 -0.111603 0.457875 -0.022292 21 C -0.001157 0.018041 -0.047731 0.486944 -0.123515 -0.005911 22 C 0.018759 -0.063479 0.424719 -0.091543 0.022800 0.000323 23 C -0.038448 0.399164 -0.069151 0.032830 -0.007555 0.026592 24 C 0.428456 -0.026370 0.015851 -0.015350 0.017791 0.035391 25 H 0.588692 -0.006554 -0.000414 0.000101 -0.000430 0.008417 26 H -0.006554 0.590148 -0.005570 -0.000431 0.000104 -0.000088 27 H -0.000414 -0.005570 0.588956 -0.005587 -0.000336 -0.000004 28 H 0.000101 -0.000431 -0.005587 0.583713 -0.003858 0.000031 29 H -0.000430 0.000104 -0.000336 -0.003858 0.504253 -0.000098 30 H 0.008417 -0.000088 -0.000004 0.000031 -0.000098 0.614303 31 H -0.000112 -0.000001 0.000000 -0.000001 -0.000168 -0.018227 32 O 0.000069 -0.000003 0.000012 -0.000151 0.010898 -0.000994 31 32 1 C -0.036356 0.434544 2 C 0.075304 -0.095664 3 C -0.012074 -0.209990 4 C 0.004491 -0.017922 5 C -0.002445 -0.004186 6 C -0.001833 0.003351 7 C 0.000031 -0.000338 8 C -0.000236 0.004093 9 C -0.001012 0.015132 10 H 0.000000 -0.000332 11 H -0.000000 0.000002 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000099 0.000037 15 H -0.000054 0.006374 16 H 0.001498 0.005370 17 C 0.325981 0.121110 18 C -0.063071 -0.038102 19 C 0.021262 -0.008509 20 C -0.008972 -0.122536 21 C 0.000528 0.094207 22 C -0.000230 -0.012244 23 C 0.001365 0.009773 24 C 0.005181 -0.025247 25 H -0.000112 0.000069 26 H -0.000001 -0.000003 27 H 0.000000 0.000012 28 H -0.000001 -0.000151 29 H -0.000168 0.010898 30 H -0.018227 -0.000994 31 H 0.623613 0.006425 32 O 0.006425 8.311457 Mulliken charges: 1 1 C 0.331602 2 C -0.077470 3 C -0.002772 4 C 0.743884 5 C -0.440130 6 C -0.350620 7 C -0.067127 8 C -0.210575 9 C -0.076801 10 H 0.093360 11 H 0.088153 12 H 0.089202 13 H 0.086802 14 H 0.085565 15 H 0.127135 16 H 0.075328 17 C -0.417914 18 C -0.342062 19 C 1.282478 20 C -0.457871 21 C -0.351703 22 C -0.090731 23 C -0.194013 24 C -0.116447 25 H 0.084973 26 H 0.084678 27 H 0.087574 28 H 0.088071 29 H 0.169203 30 H 0.085652 31 H 0.079212 32 O -0.486634 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331602 2 C -0.002142 3 C 0.124362 4 C 0.743884 5 C -0.354565 6 C -0.263818 7 C 0.022075 8 C -0.122422 9 C 0.016559 17 C -0.338702 18 C -0.256410 19 C 1.282478 20 C -0.288668 21 C -0.263632 22 C -0.003157 23 C -0.109336 24 C -0.031474 32 O -0.486634 APT charges: 1 1 C 1.378596 2 C -0.683592 3 C 0.433881 4 C -0.119550 5 C -0.035182 6 C -0.071855 7 C -0.057087 8 C -0.043772 9 C -0.018926 10 H 0.046756 11 H 0.025796 12 H 0.031961 13 H 0.025655 14 H 0.046572 15 H 0.062134 16 H 0.031396 17 C -0.704060 18 C 0.583502 19 C -0.215643 20 C -0.077904 21 C -0.097272 22 C -0.025229 23 C -0.076189 24 C 0.076648 25 H 0.035682 26 H 0.021961 27 H 0.027835 28 H 0.029193 29 H 0.160328 30 H 0.003026 31 H 0.006643 32 O -0.801307 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.378596 2 C -0.652196 3 C 0.496015 4 C -0.119550 5 C 0.011390 6 C -0.046200 7 C -0.025126 8 C -0.017975 9 C 0.027830 17 C -0.697416 18 C 0.586529 19 C -0.215643 20 C 0.082424 21 C -0.068080 22 C 0.002607 23 C -0.054227 24 C 0.112330 32 O -0.801307 Electronic spatial extent (au): = 8701.5702 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1026 Y= -0.3421 Z= -0.0000 Tot= 2.1303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6833 YY= -83.7612 ZZ= -113.8918 XY= -7.1756 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4288 YY= 12.3509 ZZ= -17.7797 XY= -7.1756 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9224 YYY= 15.7620 ZZZ= 0.0000 XYY= -4.9530 XXY= 0.7015 XXZ= -0.0000 XZZ= 2.5199 YZZ= 0.4757 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4319.4954 YYYY= -6422.9942 ZZZZ= -135.0653 XXXY= 2192.2331 XXXZ= -0.0000 YYYX= 2175.8984 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1746.9288 XXZZ= -935.7019 YYZZ= -1384.7876 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 946.5318 N-N= 1.066635426284D+03 E-N=-3.833636270905D+03 KE= 7.285367297644D+02 Symmetry A' KE= 7.076703082636D+02 Symmetry A" KE= 2.086642150075D+01 Exact polarizability: 297.655 -121.677 356.228 0.000 -0.000 108.797 Approx polarizability: 440.486 -108.018 505.559 0.000 -0.000 176.682 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0006 -0.0003 1.9125 1.9527 8.5729 Low frequencies --- 12.9666 23.3993 44.2699 Diagonal vibrational polarizability: 16.8428810 27.7612147 202.4126042 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 -- 12.9103 23.3754 44.2623 Red. masses -- 6.1957 3.6829 4.6904 Frc consts -- 0.0006 0.0012 0.0054 IR Inten -- 0.9608 0.1505 1.6871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.22 0.00 0.00 0.01 -0.00 -0.00 0.06 2 6 0.00 0.00 0.13 0.00 0.00 0.01 -0.00 -0.00 0.03 3 6 0.00 0.00 0.10 0.00 0.00 0.01 -0.00 -0.00 0.14 4 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.08 5 6 0.00 -0.00 -0.08 0.00 -0.00 0.21 -0.00 0.00 0.08 6 6 -0.00 -0.00 -0.17 -0.00 -0.00 0.19 0.00 0.00 -0.01 7 6 -0.00 -0.00 -0.19 -0.00 -0.00 -0.02 0.00 0.00 -0.10 8 6 -0.00 0.00 -0.11 -0.00 0.00 -0.20 0.00 -0.00 -0.09 9 6 -0.00 0.00 -0.01 -0.00 0.00 -0.18 0.00 -0.00 0.01 10 1 -0.00 0.00 0.05 -0.00 0.00 -0.32 0.00 -0.00 0.02 11 1 -0.00 0.00 -0.12 -0.00 0.00 -0.36 0.00 -0.00 -0.15 12 1 -0.00 -0.00 -0.26 -0.00 -0.00 -0.03 0.00 0.00 -0.17 13 1 -0.00 -0.00 -0.23 -0.00 -0.00 0.34 0.00 0.00 -0.01 14 1 0.00 -0.00 -0.07 0.00 -0.00 0.38 -0.00 0.00 0.15 15 1 0.00 0.00 0.16 0.00 0.00 -0.01 -0.00 -0.00 0.26 16 1 0.00 0.00 0.08 0.00 0.00 0.01 -0.00 -0.00 -0.12 17 6 0.00 0.00 0.20 0.00 0.00 -0.08 -0.00 -0.00 -0.14 18 6 0.00 0.00 0.13 0.00 0.00 -0.10 -0.00 -0.00 -0.17 19 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.04 -0.00 0.00 -0.09 20 6 0.00 -0.00 0.07 0.00 -0.00 0.11 -0.00 0.00 -0.24 21 6 0.00 -0.00 -0.05 0.00 -0.00 0.16 -0.00 0.00 -0.18 22 6 -0.00 -0.00 -0.21 -0.00 -0.00 0.07 0.00 0.00 0.04 23 6 -0.00 -0.00 -0.26 -0.00 -0.00 -0.08 0.00 0.00 0.19 24 6 -0.00 -0.00 -0.14 -0.00 -0.00 -0.14 0.00 0.00 0.11 25 1 -0.00 -0.00 -0.18 -0.00 -0.00 -0.25 0.00 -0.00 0.20 26 1 -0.00 -0.00 -0.39 -0.00 -0.00 -0.16 0.00 0.00 0.36 27 1 -0.00 -0.00 -0.31 -0.00 -0.00 0.11 0.00 0.00 0.10 28 1 0.00 -0.00 -0.01 0.00 -0.00 0.28 -0.00 0.00 -0.30 29 1 0.00 -0.00 0.20 0.00 -0.00 0.17 -0.00 0.00 -0.37 30 1 -0.00 0.00 0.12 -0.00 0.00 -0.19 0.00 -0.00 -0.27 31 1 0.00 0.00 0.24 0.00 0.00 -0.14 -0.00 -0.00 -0.25 32 8 0.00 0.00 0.29 0.00 0.00 0.06 -0.00 -0.00 0.25 4 5 6 A' A" A" Frequencies -- 50.7757 87.3667 107.9871 Red. masses -- 5.2941 6.1764 3.0055 Frc consts -- 0.0080 0.0278 0.0206 IR Inten -- 0.2416 0.8890 0.2402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.12 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 0.12 2 6 -0.15 -0.13 -0.00 -0.00 -0.00 -0.18 -0.00 -0.00 0.31 3 6 -0.10 -0.13 -0.00 -0.00 -0.00 -0.28 -0.00 -0.00 -0.08 4 6 -0.02 -0.06 0.00 -0.00 -0.00 -0.25 -0.00 -0.00 -0.07 5 6 -0.05 0.06 0.00 -0.00 0.00 -0.13 -0.00 0.00 -0.08 6 6 0.05 0.15 0.00 0.00 0.00 0.13 0.00 0.00 -0.02 7 6 0.16 0.11 -0.00 0.00 0.00 0.26 0.00 0.00 0.05 8 6 0.19 -0.01 -0.00 0.00 -0.00 0.09 0.00 -0.00 0.03 9 6 0.10 -0.09 0.00 0.00 -0.00 -0.17 0.00 -0.00 -0.05 10 1 0.12 -0.19 0.00 0.00 -0.00 -0.26 0.00 -0.00 -0.07 11 1 0.28 -0.03 -0.00 0.00 -0.00 0.18 0.00 -0.00 0.06 12 1 0.23 0.18 -0.00 0.00 0.00 0.49 0.00 0.00 0.10 13 1 0.02 0.24 0.00 0.00 0.00 0.24 0.00 0.00 -0.03 14 1 -0.13 0.09 0.00 -0.00 0.00 -0.20 -0.00 0.00 -0.16 15 1 -0.08 -0.19 0.00 -0.00 -0.00 -0.26 -0.00 -0.00 -0.43 16 1 -0.15 -0.11 -0.00 -0.00 -0.00 -0.20 -0.00 -0.00 0.69 17 6 -0.08 -0.13 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 18 6 -0.02 -0.08 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.10 19 6 0.01 0.00 0.00 -0.00 0.00 0.03 0.00 0.00 -0.11 20 6 -0.05 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 21 6 -0.02 0.15 0.00 0.00 0.00 -0.04 -0.00 0.00 0.02 22 6 0.06 0.17 -0.00 0.00 0.00 -0.04 0.00 0.00 0.10 23 6 0.12 0.10 -0.00 0.00 0.00 0.01 0.00 0.00 0.04 24 6 0.09 0.02 -0.00 0.00 0.00 0.04 0.00 0.00 -0.07 25 1 0.14 -0.03 -0.00 0.00 -0.00 0.07 0.00 -0.00 -0.11 26 1 0.18 0.12 -0.00 0.00 0.00 0.02 0.00 0.00 0.08 27 1 0.08 0.23 -0.00 0.00 0.00 -0.06 0.00 0.00 0.19 28 1 -0.07 0.20 0.00 -0.00 0.00 -0.07 -0.00 0.00 0.05 29 1 -0.11 0.05 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.13 30 1 0.04 -0.12 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.16 31 1 -0.07 -0.18 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.09 32 8 -0.15 -0.09 -0.00 -0.00 -0.00 0.34 -0.00 -0.00 -0.03 7 8 9 A' A" A' Frequencies -- 128.3987 179.8427 211.0922 Red. masses -- 5.5435 3.3840 5.2649 Frc consts -- 0.0538 0.0645 0.1382 IR Inten -- 0.8719 1.7903 0.2781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 -0.00 -0.00 0.02 -0.17 -0.05 -0.00 2 6 0.09 0.03 -0.00 0.00 0.00 -0.16 -0.10 0.01 -0.00 3 6 0.17 0.02 -0.00 -0.00 0.00 0.02 0.03 -0.01 -0.00 4 6 0.16 -0.01 -0.00 -0.00 0.00 -0.00 0.08 0.01 0.00 5 6 0.19 -0.11 0.00 -0.00 0.00 0.01 0.09 -0.05 0.00 6 6 0.11 -0.19 0.00 -0.00 0.00 0.01 0.06 -0.09 0.00 7 6 0.02 -0.16 -0.00 -0.00 0.00 0.00 0.02 -0.08 -0.00 8 6 -0.01 -0.06 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 9 6 0.07 0.02 -0.00 -0.00 0.00 0.01 0.05 0.01 0.00 10 1 0.06 0.09 -0.00 -0.00 0.00 0.01 0.04 0.04 0.00 11 1 -0.09 -0.03 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 12 1 -0.04 -0.22 -0.00 -0.00 0.00 0.01 -0.01 -0.11 -0.00 13 1 0.13 -0.27 0.00 -0.00 0.00 0.03 0.07 -0.13 -0.00 14 1 0.26 -0.13 0.00 -0.00 0.00 0.04 0.14 -0.06 0.00 15 1 0.18 -0.01 0.00 -0.00 0.00 0.23 0.06 -0.10 -0.00 16 1 0.06 0.10 -0.00 -0.00 0.00 -0.38 -0.13 0.08 -0.00 17 6 -0.09 -0.01 0.00 -0.00 -0.00 0.24 -0.15 -0.02 0.00 18 6 -0.13 -0.03 0.00 -0.00 -0.00 0.08 0.04 0.13 0.00 19 6 -0.13 0.01 0.00 -0.00 -0.00 -0.17 0.07 0.23 -0.00 20 6 -0.19 0.08 0.00 -0.00 -0.00 -0.18 0.19 0.12 0.00 21 6 -0.16 0.17 0.00 -0.00 0.00 0.02 0.14 -0.07 0.00 22 6 -0.08 0.20 -0.00 0.00 0.00 0.19 -0.02 -0.11 0.00 23 6 -0.02 0.13 -0.00 0.00 0.00 0.02 -0.13 0.02 -0.00 24 6 -0.05 0.03 -0.00 0.00 -0.00 -0.17 -0.06 0.20 -0.00 25 1 0.00 -0.02 -0.00 0.00 -0.00 -0.23 -0.15 0.30 -0.00 26 1 0.06 0.14 -0.00 0.00 0.00 0.09 -0.28 -0.01 -0.00 27 1 -0.06 0.26 -0.00 0.00 0.00 0.41 -0.05 -0.23 0.00 28 1 -0.22 0.23 0.00 -0.00 0.00 0.09 0.24 -0.17 0.00 29 1 -0.25 0.06 0.00 -0.00 -0.00 -0.22 0.33 0.15 0.00 30 1 -0.14 -0.03 0.00 -0.00 -0.00 0.25 0.17 0.04 0.00 31 1 -0.10 0.06 0.00 -0.00 -0.00 0.49 -0.13 -0.14 0.00 32 8 0.03 -0.08 -0.00 -0.00 -0.00 0.00 -0.14 -0.14 -0.00 10 11 12 A' A" A' Frequencies -- 223.2461 274.5401 292.0423 Red. masses -- 6.1267 3.0861 8.2538 Frc consts -- 0.1799 0.1370 0.4148 IR Inten -- 0.9142 0.6355 5.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.00 -0.00 0.00 0.03 -0.18 0.12 0.00 2 6 0.01 -0.09 -0.00 -0.00 -0.00 0.06 -0.26 0.00 -0.00 3 6 -0.07 -0.11 -0.00 -0.00 -0.00 0.29 -0.03 -0.02 -0.00 4 6 -0.07 -0.18 0.00 -0.00 -0.00 -0.05 0.13 0.08 0.00 5 6 -0.08 -0.12 0.00 -0.00 -0.00 -0.18 0.18 -0.04 0.00 6 6 0.01 -0.03 0.00 0.00 -0.00 -0.01 0.10 -0.14 0.00 7 6 0.15 -0.07 -0.00 0.00 -0.00 0.17 0.02 -0.12 -0.00 8 6 0.17 -0.16 0.00 0.00 -0.00 -0.06 -0.00 0.00 0.00 9 6 0.06 -0.24 0.00 0.00 -0.00 -0.16 0.10 0.09 0.00 10 1 0.09 -0.36 0.00 0.00 -0.00 -0.22 0.08 0.15 0.00 11 1 0.25 -0.19 0.00 0.00 -0.00 -0.06 -0.11 0.03 0.00 12 1 0.21 -0.01 -0.00 0.00 -0.00 0.42 -0.03 -0.17 -0.00 13 1 -0.01 0.08 -0.00 0.00 -0.00 0.04 0.12 -0.22 -0.00 14 1 -0.15 -0.10 0.00 -0.00 -0.00 -0.24 0.28 -0.07 0.00 15 1 -0.08 -0.08 -0.00 -0.00 -0.00 0.66 0.04 -0.23 0.00 16 1 0.06 -0.19 -0.00 -0.00 -0.00 -0.30 -0.27 0.04 -0.00 17 6 0.10 0.14 0.00 0.00 0.00 -0.00 0.06 0.04 0.00 18 6 0.01 0.11 0.00 0.00 0.00 -0.03 0.04 -0.00 -0.00 19 6 -0.03 0.11 -0.00 0.00 0.00 0.00 0.02 -0.13 -0.00 20 6 -0.02 0.09 -0.00 0.00 0.00 0.01 -0.02 -0.09 -0.00 21 6 -0.04 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 22 6 -0.12 -0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.03 0.00 23 6 -0.15 0.04 -0.00 -0.00 0.00 0.00 0.09 -0.08 0.00 24 6 -0.12 0.10 -0.00 -0.00 0.00 0.01 0.06 -0.13 -0.00 25 1 -0.17 0.15 -0.00 -0.00 0.00 0.02 0.09 -0.16 -0.00 26 1 -0.19 0.03 -0.00 -0.00 0.00 0.00 0.14 -0.07 0.00 27 1 -0.13 -0.05 0.00 -0.00 -0.00 -0.04 0.07 0.01 0.00 28 1 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.00 29 1 0.02 0.10 -0.00 0.00 0.00 0.01 -0.08 -0.09 -0.00 30 1 -0.03 0.14 0.00 0.00 0.00 -0.06 -0.03 0.04 -0.00 31 1 0.09 0.20 0.00 0.00 0.00 -0.01 0.07 -0.02 0.00 32 8 0.07 0.24 -0.00 -0.00 0.00 -0.07 -0.30 0.41 -0.00 13 14 15 A" A" A" Frequencies -- 367.7715 410.8916 416.2583 Red. masses -- 3.4551 2.8230 2.9333 Frc consts -- 0.2753 0.2808 0.2995 IR Inten -- 0.1901 0.0159 0.2517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.12 0.00 0.00 -0.00 -0.00 0.00 0.02 2 6 -0.00 0.00 0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.02 3 6 -0.00 0.00 0.04 -0.00 -0.00 -0.02 0.00 0.00 -0.01 4 6 0.00 0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.01 5 6 0.00 0.00 -0.02 0.00 0.00 -0.19 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.01 -0.00 0.00 0.21 -0.00 -0.00 0.01 7 6 -0.00 -0.00 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 8 6 -0.00 -0.00 -0.02 -0.00 -0.00 -0.19 0.00 -0.00 0.01 9 6 0.00 0.00 -0.02 0.00 -0.00 0.21 0.00 -0.00 0.01 10 1 0.00 0.00 -0.05 0.00 -0.00 0.47 0.00 -0.00 0.02 11 1 -0.00 -0.00 -0.04 -0.00 -0.00 -0.44 0.00 -0.00 0.02 12 1 0.00 -0.00 0.06 -0.00 -0.00 -0.06 0.00 -0.00 -0.02 13 1 -0.00 -0.00 -0.04 -0.00 -0.00 0.43 -0.00 0.00 0.02 14 1 0.00 -0.00 -0.07 -0.00 0.00 -0.47 -0.00 -0.00 0.02 15 1 -0.00 -0.00 -0.08 -0.00 -0.00 -0.03 0.00 0.00 0.03 16 1 -0.00 0.00 0.20 -0.00 0.00 0.06 -0.00 0.00 -0.05 17 6 -0.00 0.00 -0.23 -0.00 0.00 0.00 -0.00 0.00 0.05 18 6 -0.00 0.00 0.26 -0.00 0.00 -0.00 -0.00 0.00 -0.07 19 6 -0.00 -0.00 0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 20 6 0.00 -0.00 -0.16 0.00 0.00 0.00 0.00 -0.00 -0.18 21 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.23 22 6 0.00 -0.00 0.14 -0.00 0.00 -0.00 0.00 -0.00 -0.06 23 6 0.00 0.00 -0.14 -0.00 0.00 0.00 0.00 0.00 -0.16 24 6 0.00 -0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.23 25 1 0.00 -0.00 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.54 26 1 -0.00 0.00 -0.29 -0.00 -0.00 0.00 0.00 0.00 -0.34 27 1 0.00 -0.00 0.32 0.00 -0.00 -0.00 0.00 -0.00 -0.14 28 1 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.50 29 1 0.00 -0.00 -0.31 0.00 0.00 0.00 0.00 -0.00 -0.37 30 1 -0.00 0.00 0.61 0.00 0.00 -0.00 -0.00 0.00 -0.06 31 1 -0.00 0.00 -0.25 -0.00 0.00 0.00 -0.00 0.00 0.12 32 8 -0.00 0.00 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 17 18 A' A" A" Frequencies -- 437.4036 484.8804 507.5821 Red. masses -- 5.2049 2.6268 2.7804 Frc consts -- 0.5867 0.3639 0.4221 IR Inten -- 16.5184 0.1627 18.6136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 -0.00 -0.00 0.00 0.11 0.00 0.00 0.04 2 6 0.05 0.25 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.09 3 6 0.07 0.21 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.06 4 6 -0.11 -0.06 0.00 0.00 0.00 -0.19 0.00 0.00 0.21 5 6 -0.11 -0.11 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 6 -0.02 -0.03 -0.00 -0.00 0.00 0.08 -0.00 0.00 -0.09 7 6 0.11 -0.06 0.00 -0.00 -0.00 -0.12 -0.00 -0.00 0.14 8 6 0.11 -0.08 -0.00 -0.00 -0.00 0.08 -0.00 -0.00 -0.10 9 6 0.00 -0.13 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.03 -0.27 -0.00 0.00 0.00 0.18 0.00 0.00 -0.20 11 1 0.15 -0.10 -0.00 -0.00 -0.00 0.26 -0.00 -0.00 -0.33 12 1 0.16 -0.02 0.00 -0.00 0.00 -0.19 -0.00 -0.00 0.21 13 1 -0.05 0.10 -0.00 -0.00 -0.00 0.28 -0.00 -0.00 -0.34 14 1 -0.15 -0.10 -0.00 0.00 0.00 0.22 0.00 0.00 -0.23 15 1 0.01 0.36 -0.00 0.00 -0.00 0.25 -0.00 -0.00 -0.22 16 1 -0.01 0.38 0.00 -0.00 0.00 -0.23 -0.00 -0.00 0.09 17 6 -0.17 0.11 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.10 18 6 -0.12 0.11 0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.08 19 6 -0.06 -0.05 0.00 -0.00 0.00 0.19 -0.00 0.00 0.16 20 6 0.01 -0.11 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.02 21 6 0.05 -0.05 -0.00 -0.00 -0.00 -0.07 0.00 -0.00 -0.06 22 6 0.15 -0.02 0.00 0.00 -0.00 0.12 0.00 -0.00 0.10 23 6 0.13 0.00 0.00 0.00 -0.00 -0.10 0.00 0.00 -0.09 24 6 0.08 -0.04 -0.00 0.00 0.00 0.01 0.00 0.00 0.03 25 1 0.15 -0.13 -0.00 0.00 -0.00 -0.14 0.00 -0.00 -0.10 26 1 0.12 -0.00 0.00 -0.00 -0.00 -0.30 -0.00 0.00 -0.28 27 1 0.16 0.00 0.00 0.00 0.00 0.22 0.00 -0.00 0.17 28 1 -0.02 0.02 -0.00 0.00 -0.00 -0.24 -0.00 -0.00 -0.21 29 1 0.04 -0.11 0.00 -0.00 -0.00 -0.22 0.00 -0.00 -0.19 30 1 -0.14 0.12 0.00 -0.00 0.00 -0.38 -0.00 0.00 -0.45 31 1 -0.17 0.10 -0.00 -0.00 0.00 -0.25 -0.00 0.00 -0.14 32 8 -0.05 -0.05 0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.01 19 20 21 A' A' A' Frequencies -- 539.9960 561.4909 614.8309 Red. masses -- 5.1397 7.2514 6.1925 Frc consts -- 0.8830 1.3470 1.3792 IR Inten -- 28.2944 9.6145 14.2976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.00 0.07 -0.08 -0.00 -0.08 0.03 0.00 2 6 0.11 0.16 -0.00 0.15 -0.06 0.00 -0.02 -0.06 -0.00 3 6 0.21 0.15 -0.00 0.23 -0.06 0.00 0.21 -0.13 0.00 4 6 -0.03 -0.07 0.00 0.08 -0.13 -0.00 0.15 -0.17 0.00 5 6 -0.06 -0.05 0.00 0.02 0.05 -0.00 0.08 0.10 -0.00 6 6 -0.00 0.04 -0.00 0.02 0.10 0.00 0.04 0.13 0.00 7 6 0.01 0.04 0.00 -0.11 0.14 -0.00 -0.17 0.17 -0.00 8 6 0.01 -0.02 -0.00 -0.08 -0.03 0.00 -0.12 -0.12 0.00 9 6 -0.07 -0.08 -0.00 -0.10 -0.08 0.00 -0.09 -0.15 0.00 10 1 -0.07 -0.12 -0.00 -0.12 0.03 0.00 -0.14 0.04 0.00 11 1 0.10 -0.05 -0.00 0.07 -0.07 0.00 0.10 -0.19 -0.00 12 1 0.03 0.06 0.00 -0.10 0.14 -0.00 -0.13 0.21 0.00 13 1 -0.01 0.08 -0.00 0.04 0.02 0.00 0.08 -0.06 0.00 14 1 -0.16 -0.01 -0.00 -0.14 0.09 0.00 -0.13 0.16 0.00 15 1 0.15 0.30 -0.00 0.21 -0.01 -0.00 0.25 -0.24 -0.00 16 1 -0.01 0.40 0.00 0.09 0.08 0.00 -0.07 0.05 -0.00 17 6 0.11 -0.17 0.00 -0.15 -0.14 -0.00 -0.01 0.18 -0.00 18 6 0.21 -0.11 0.00 -0.27 -0.21 0.00 0.09 0.26 0.00 19 6 0.14 -0.02 0.00 -0.12 0.11 -0.00 0.01 -0.09 0.00 20 6 -0.00 0.13 -0.00 0.03 0.01 0.00 0.03 -0.13 -0.00 21 6 -0.05 0.08 0.00 0.04 -0.12 -0.00 0.08 0.07 0.00 22 6 -0.19 0.03 0.00 0.16 -0.10 -0.00 0.00 0.08 -0.00 23 6 -0.08 -0.09 -0.00 0.05 0.06 0.00 -0.03 0.06 0.00 24 6 -0.03 -0.05 0.00 0.07 0.19 -0.00 -0.10 -0.14 -0.00 25 1 -0.13 0.06 0.00 0.12 0.13 -0.00 -0.06 -0.19 -0.00 26 1 0.01 -0.07 -0.00 -0.16 0.02 0.00 0.11 0.09 -0.00 27 1 -0.18 0.05 0.00 0.15 -0.12 -0.00 -0.03 -0.02 -0.00 28 1 0.05 -0.03 -0.00 0.01 -0.09 0.00 0.02 0.13 0.00 29 1 -0.13 0.10 -0.00 0.24 0.06 -0.00 -0.10 -0.16 -0.00 30 1 0.26 -0.15 -0.00 -0.17 -0.28 0.00 -0.01 0.32 -0.00 31 1 0.13 -0.31 -0.00 -0.19 0.09 0.00 0.01 0.07 -0.00 32 8 -0.15 0.07 0.00 -0.06 0.26 -0.00 -0.05 -0.06 -0.00 22 23 24 A' A' A" Frequencies -- 635.6469 641.4476 686.9208 Red. masses -- 6.4296 6.4802 2.8176 Frc consts -- 1.5306 1.5710 0.7833 IR Inten -- 0.0911 0.1844 0.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 -0.04 0.00 0.00 -0.00 0.19 2 6 -0.02 -0.04 0.00 0.04 0.03 -0.00 -0.00 -0.00 -0.00 3 6 -0.04 -0.02 -0.00 -0.03 0.06 -0.00 -0.00 -0.00 -0.07 4 6 -0.10 -0.09 -0.00 -0.02 0.08 0.00 -0.00 0.00 -0.05 5 6 0.02 -0.30 0.00 -0.04 0.05 -0.00 -0.00 0.00 0.06 6 6 0.35 -0.03 0.00 -0.11 -0.03 -0.00 -0.00 0.00 -0.09 7 6 0.10 0.09 0.00 0.03 -0.08 -0.00 0.00 -0.00 0.08 8 6 -0.00 0.35 -0.00 0.04 -0.05 0.00 0.00 -0.00 -0.09 9 6 -0.30 0.04 0.00 0.10 0.04 0.00 0.00 0.00 0.08 10 1 -0.26 -0.11 0.00 0.11 0.01 0.00 0.00 0.00 0.21 11 1 0.14 0.30 -0.00 -0.07 -0.01 -0.00 -0.00 -0.00 -0.08 12 1 -0.21 -0.20 0.00 0.10 -0.01 0.00 0.00 0.00 0.27 13 1 0.31 0.12 -0.00 -0.12 0.00 -0.00 -0.00 0.00 -0.05 14 1 -0.13 -0.25 0.00 0.06 0.01 0.00 -0.00 -0.00 0.23 15 1 -0.04 -0.01 0.00 -0.05 0.11 -0.00 -0.00 -0.00 0.10 16 1 0.00 -0.08 -0.00 0.03 0.04 -0.00 0.00 -0.00 -0.25 17 6 0.00 0.00 -0.00 0.01 -0.12 0.00 -0.00 0.00 -0.05 18 6 -0.01 0.00 0.00 -0.05 -0.15 -0.00 -0.00 0.00 0.12 19 6 -0.01 -0.03 0.00 -0.03 -0.11 0.00 0.00 0.00 0.05 20 6 0.04 -0.07 -0.00 0.17 -0.21 -0.00 -0.00 0.00 -0.11 21 6 0.08 0.03 -0.00 0.31 0.14 -0.00 -0.00 -0.00 0.12 22 6 0.02 0.03 0.00 0.03 0.11 -0.00 -0.00 -0.00 -0.11 23 6 -0.04 0.08 -0.00 -0.18 0.28 0.00 0.00 -0.00 0.12 24 6 -0.07 -0.03 -0.00 -0.26 -0.08 -0.00 0.00 0.00 -0.11 25 1 -0.04 -0.06 0.00 -0.17 -0.17 -0.00 0.00 0.00 -0.22 26 1 -0.01 0.09 0.00 -0.06 0.31 -0.00 0.00 -0.00 0.18 27 1 -0.02 -0.07 0.00 -0.10 -0.29 -0.00 -0.00 0.00 -0.28 28 1 0.05 0.07 0.00 0.23 0.22 0.00 -0.00 -0.00 0.20 29 1 0.01 -0.08 0.00 0.05 -0.23 -0.00 0.00 0.00 -0.21 30 1 -0.02 0.01 -0.00 -0.03 -0.16 -0.00 0.00 -0.00 -0.17 31 1 0.00 0.00 -0.00 -0.00 -0.07 -0.00 -0.00 0.00 -0.56 32 8 0.00 0.00 -0.00 -0.02 0.07 -0.00 0.00 -0.00 -0.06 25 26 27 A" A" A" Frequencies -- 699.0384 710.8280 750.0200 Red. masses -- 1.8816 1.3978 1.5414 Frc consts -- 0.5417 0.4161 0.5109 IR Inten -- 60.7662 9.3884 43.1783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.11 -0.00 -0.00 -0.07 2 6 -0.00 -0.00 0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.05 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.00 -0.00 0.05 4 6 0.00 -0.00 -0.09 0.00 -0.00 0.02 -0.00 0.00 0.09 5 6 0.00 0.00 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.06 6 6 -0.00 -0.00 -0.12 -0.00 0.00 0.03 -0.00 0.00 0.00 7 6 -0.00 -0.00 0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.08 8 6 -0.00 -0.00 -0.13 0.00 -0.00 0.03 0.00 0.00 -0.00 9 6 0.00 -0.00 0.07 0.00 -0.00 -0.00 0.00 0.00 -0.07 10 1 0.00 0.00 0.45 0.00 0.00 -0.18 0.00 -0.00 0.15 11 1 -0.00 -0.00 0.12 0.00 -0.00 -0.14 0.00 0.00 0.42 12 1 0.00 0.00 0.52 -0.00 0.00 -0.21 -0.00 -0.00 0.34 13 1 -0.00 0.00 0.14 -0.00 -0.00 -0.14 -0.00 0.00 0.39 14 1 0.00 0.00 0.45 0.00 0.00 -0.17 -0.00 -0.00 0.12 15 1 0.00 -0.00 -0.01 0.00 -0.00 0.07 0.00 -0.00 -0.19 16 1 -0.00 0.00 -0.05 -0.00 -0.00 -0.11 0.00 -0.00 0.30 17 6 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.07 18 6 -0.00 0.00 -0.02 -0.00 0.00 0.06 0.00 0.00 0.02 19 6 -0.00 -0.00 -0.06 -0.00 0.00 -0.06 -0.00 0.00 0.05 20 6 0.00 -0.00 0.06 -0.00 -0.00 0.02 -0.00 -0.00 -0.04 21 6 0.00 0.00 -0.08 0.00 -0.00 -0.07 -0.00 0.00 0.01 22 6 0.00 0.00 0.05 0.00 -0.00 -0.00 0.00 0.00 -0.05 23 6 -0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 -0.00 0.00 24 6 -0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.05 25 1 -0.00 0.00 0.25 -0.00 0.00 0.43 0.00 0.00 0.10 26 1 -0.00 0.00 0.03 0.00 0.00 0.34 -0.00 0.00 0.27 27 1 0.00 -0.00 0.28 0.00 0.00 0.46 0.00 0.00 0.20 28 1 0.00 0.00 0.00 -0.00 0.00 0.28 -0.00 -0.00 0.25 29 1 0.00 -0.00 0.21 0.00 -0.00 0.31 -0.00 -0.00 0.04 30 1 -0.00 0.00 0.09 -0.00 0.00 -0.12 0.00 0.00 -0.28 31 1 -0.00 0.00 0.15 -0.00 0.00 -0.32 -0.00 -0.00 -0.28 32 8 0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.02 28 29 30 A' A" A' Frequencies -- 769.3289 788.1364 808.4529 Red. masses -- 5.7369 2.5204 6.1391 Frc consts -- 2.0006 0.9224 2.3641 IR Inten -- 1.1717 1.0685 14.1939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.00 0.00 0.00 0.19 -0.02 -0.16 -0.00 2 6 -0.11 0.07 0.00 -0.00 0.00 -0.04 0.24 -0.17 -0.00 3 6 0.04 0.05 -0.00 -0.00 0.00 -0.06 0.17 -0.12 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.17 -0.02 0.02 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.16 -0.06 0.00 6 6 0.01 0.01 -0.00 0.00 0.00 0.01 -0.21 -0.04 0.00 7 6 -0.00 0.01 -0.00 0.00 0.00 -0.09 0.09 -0.09 0.00 8 6 -0.00 -0.03 0.00 -0.00 -0.00 0.01 0.06 0.21 -0.00 9 6 -0.02 -0.03 0.00 -0.00 -0.00 -0.06 0.07 0.16 0.00 10 1 -0.02 -0.03 -0.00 -0.00 -0.00 -0.04 0.09 0.09 0.00 11 1 0.03 -0.04 -0.00 0.00 -0.00 0.36 -0.18 0.29 -0.00 12 1 0.01 0.02 0.00 -0.00 -0.00 0.36 0.09 -0.09 -0.00 13 1 0.01 -0.00 0.00 0.00 -0.00 0.38 -0.28 0.21 -0.00 14 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.09 -0.10 0.00 15 1 0.05 0.01 -0.00 -0.00 0.00 -0.02 0.16 -0.07 -0.00 16 1 -0.16 0.17 -0.00 -0.00 0.00 -0.13 0.22 -0.13 0.00 17 6 0.34 -0.00 -0.00 0.00 -0.00 -0.08 -0.09 0.01 0.00 18 6 0.14 -0.06 -0.00 -0.00 -0.00 0.06 0.13 0.23 0.00 19 6 -0.10 0.03 0.00 0.00 -0.00 -0.16 -0.01 0.01 -0.00 20 6 -0.13 -0.16 -0.00 -0.00 0.00 0.06 -0.07 -0.09 0.00 21 6 -0.15 -0.17 -0.00 0.00 -0.00 -0.01 -0.08 -0.06 -0.00 22 6 0.18 -0.06 -0.00 -0.00 0.00 0.09 0.07 -0.00 0.00 23 6 -0.05 0.25 0.00 -0.00 -0.00 -0.00 0.01 0.05 0.00 24 6 -0.02 0.22 -0.00 0.00 -0.00 0.07 -0.02 0.01 0.00 25 1 0.06 0.13 -0.00 0.00 -0.00 -0.03 0.01 -0.02 0.00 26 1 -0.36 0.19 0.00 -0.00 -0.00 -0.40 -0.04 0.04 -0.00 27 1 0.17 -0.08 0.00 -0.00 0.00 -0.34 0.08 0.05 -0.00 28 1 -0.36 0.05 0.00 0.00 -0.00 -0.35 -0.19 0.04 -0.00 29 1 0.01 -0.14 0.00 -0.00 0.00 0.03 -0.08 -0.10 0.00 30 1 0.04 0.02 0.00 0.00 -0.00 0.15 0.17 0.21 -0.00 31 1 0.36 -0.12 0.00 0.00 -0.00 -0.12 -0.06 -0.12 -0.00 32 8 -0.04 -0.10 -0.00 0.00 -0.00 -0.04 -0.12 0.07 0.00 31 32 33 A" A" A" Frequencies -- 822.3527 848.0998 861.0570 Red. masses -- 1.7132 1.2706 1.2521 Frc consts -- 0.6826 0.5385 0.5469 IR Inten -- 42.6607 1.2827 0.0295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.08 0.00 0.00 -0.03 -0.00 0.00 0.00 2 6 0.00 -0.00 0.03 -0.00 0.00 0.01 -0.00 0.00 -0.01 3 6 0.00 -0.00 -0.07 -0.00 0.00 -0.01 -0.00 0.00 0.01 4 6 -0.00 0.00 0.08 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.04 0.00 -0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.07 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.01 -0.00 -0.00 0.08 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.11 -0.00 -0.00 -0.50 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.08 -0.00 0.00 -0.48 0.00 -0.00 -0.01 12 1 0.00 -0.00 0.16 -0.00 -0.00 -0.03 -0.00 -0.00 -0.01 13 1 -0.00 0.00 0.17 0.00 -0.00 0.46 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.01 0.00 -0.00 0.53 0.00 0.00 0.02 15 1 0.00 -0.00 0.07 -0.00 0.00 0.01 -0.00 0.00 -0.01 16 1 0.00 -0.00 -0.30 -0.00 0.00 0.00 -0.00 0.00 0.04 17 6 -0.00 0.00 -0.09 0.00 -0.00 0.02 0.00 -0.00 0.01 18 6 0.00 0.00 -0.10 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 6 -0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 20 6 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.05 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 22 6 0.00 -0.00 -0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.02 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.06 24 6 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.09 25 1 0.00 -0.00 -0.08 0.00 0.00 0.02 0.00 -0.00 -0.53 26 1 -0.00 0.00 0.27 -0.00 0.00 -0.01 -0.00 -0.00 -0.45 27 1 0.00 0.00 0.31 0.00 0.00 -0.02 -0.00 -0.00 0.14 28 1 -0.00 0.00 0.24 0.00 -0.00 -0.02 0.00 -0.00 0.57 29 1 -0.00 -0.00 -0.06 0.00 0.00 0.00 -0.00 0.00 0.38 30 1 0.00 0.00 0.35 0.00 -0.00 -0.05 0.00 -0.00 0.02 31 1 -0.00 -0.00 0.64 -0.00 0.00 -0.06 0.00 -0.00 -0.06 32 8 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 34 35 36 A' A" A" Frequencies -- 873.2513 897.4437 932.8613 Red. masses -- 4.0031 2.0193 1.4611 Frc consts -- 1.7986 0.9582 0.7492 IR Inten -- 0.3931 19.9398 0.0997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 -0.00 0.00 0.15 -0.00 0.00 -0.01 2 6 -0.17 -0.01 -0.00 0.00 0.00 -0.20 0.00 0.00 0.05 3 6 0.22 -0.06 0.00 0.00 0.00 0.12 -0.00 0.00 -0.03 4 6 0.05 -0.03 -0.00 -0.00 -0.00 -0.05 0.00 -0.00 0.09 5 6 -0.12 -0.07 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.10 6 6 -0.15 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 7 6 0.05 -0.03 0.00 0.00 -0.00 0.05 0.00 0.00 0.09 8 6 0.03 0.12 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.05 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.10 10 1 0.02 0.04 0.00 -0.00 0.00 0.17 0.00 -0.00 0.55 11 1 -0.07 0.15 -0.00 0.00 -0.00 -0.14 0.00 -0.00 0.00 12 1 0.07 -0.01 -0.00 0.00 -0.00 -0.25 0.00 0.00 -0.55 13 1 -0.20 0.17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 14 1 -0.18 -0.05 0.00 -0.00 0.00 0.23 0.00 -0.00 0.50 15 1 0.33 -0.34 -0.00 -0.00 0.00 -0.23 -0.00 0.00 -0.12 16 1 -0.26 0.18 0.00 0.00 0.00 0.76 -0.00 0.00 -0.29 17 6 0.18 0.12 -0.00 0.00 -0.00 -0.08 -0.00 -0.00 0.01 18 6 -0.15 -0.12 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 19 6 -0.04 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 20 6 0.05 0.09 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 21 6 0.08 0.06 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 6 -0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 0.01 -0.07 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 24 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.00 0.00 0.02 26 1 0.06 -0.06 -0.00 -0.00 -0.00 0.07 0.00 0.00 -0.02 27 1 -0.05 -0.04 0.00 -0.00 0.00 0.06 -0.00 -0.00 -0.02 28 1 0.18 -0.04 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.01 29 1 0.08 0.10 0.00 0.00 0.00 -0.06 -0.00 0.00 0.02 30 1 -0.32 -0.01 0.00 0.00 -0.00 0.22 0.00 -0.00 -0.03 31 1 0.14 0.30 -0.00 0.00 -0.00 0.22 -0.00 -0.00 -0.01 32 8 0.01 -0.07 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.00 37 38 39 A" A' A" Frequencies -- 950.9348 962.3657 978.7936 Red. masses -- 1.4053 4.4858 1.3781 Frc consts -- 0.7487 2.4478 0.7779 IR Inten -- 5.0058 0.1558 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.09 -0.10 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.01 0.27 -0.06 0.00 -0.00 0.00 0.01 3 6 -0.00 -0.00 0.01 -0.11 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.05 0.02 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.05 0.05 -0.00 -0.00 -0.00 0.09 6 6 -0.00 -0.00 -0.00 0.06 0.01 -0.00 0.00 0.00 -0.10 7 6 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 0.09 9 6 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.09 10 1 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.46 11 1 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.51 12 1 -0.00 0.00 0.01 -0.05 -0.04 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.09 -0.08 0.00 0.00 -0.00 0.53 14 1 0.00 -0.00 -0.01 0.12 0.02 0.00 -0.00 -0.00 -0.45 15 1 -0.00 0.00 -0.02 -0.24 0.35 0.00 -0.00 0.00 -0.03 16 1 0.00 -0.00 0.02 0.32 -0.17 -0.00 0.00 -0.00 -0.06 17 6 0.00 0.00 -0.02 0.24 0.16 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.01 -0.12 -0.02 0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.07 -0.08 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.06 0.01 0.09 0.00 -0.00 0.00 0.00 21 6 0.00 0.00 -0.05 0.08 0.05 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.09 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.05 0.02 -0.06 -0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.12 -0.01 -0.02 0.00 0.00 -0.00 0.00 25 1 0.00 0.00 0.61 -0.00 -0.04 -0.00 0.00 -0.00 -0.00 26 1 0.00 -0.00 -0.29 0.02 -0.06 0.00 -0.00 0.00 -0.00 27 1 -0.00 0.00 -0.50 0.02 -0.07 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.32 0.15 -0.02 -0.00 0.00 -0.00 0.00 29 1 0.00 -0.00 0.34 0.01 0.10 -0.00 -0.00 0.00 -0.00 30 1 -0.00 0.00 -0.06 -0.40 0.17 -0.00 0.00 -0.00 -0.01 31 1 0.00 0.00 0.19 0.22 0.28 0.00 -0.00 -0.00 0.00 32 8 -0.00 -0.00 -0.00 -0.22 -0.07 0.00 -0.00 -0.00 -0.00 40 41 42 A" A" A" Frequencies -- 989.4284 996.9563 1017.2874 Red. masses -- 1.3397 1.2991 1.2600 Frc consts -- 0.7727 0.7607 0.7683 IR Inten -- 0.2954 1.2570 8.5079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.07 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.01 6 6 0.00 0.00 -0.00 -0.00 0.00 0.08 0.00 0.00 0.01 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.01 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.00 -0.00 0.01 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.00 0.00 -0.02 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.23 0.00 0.00 0.11 11 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.50 -0.00 -0.00 -0.08 12 1 0.00 -0.00 0.00 0.00 -0.00 0.56 -0.00 0.00 0.05 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.50 0.00 0.00 -0.07 14 1 -0.00 0.00 -0.00 0.00 0.00 0.23 -0.00 -0.00 0.07 15 1 0.00 -0.00 0.01 0.00 0.00 -0.20 -0.00 0.00 0.49 16 1 0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.00 0.00 0.27 17 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.07 18 6 -0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.10 19 6 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.02 20 6 0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.03 21 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 22 6 -0.00 -0.00 0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.01 23 6 0.00 0.00 -0.11 -0.00 0.00 -0.00 -0.00 0.00 0.01 24 6 -0.00 -0.00 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.02 25 1 0.00 -0.00 -0.37 0.00 -0.00 -0.01 -0.00 -0.00 0.11 26 1 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 -0.04 27 1 -0.00 -0.00 -0.57 -0.00 -0.00 0.00 0.00 -0.00 -0.04 28 1 0.00 -0.00 0.12 0.00 -0.00 -0.01 0.00 -0.00 0.13 29 1 0.00 0.00 0.27 -0.00 0.00 0.00 -0.00 0.00 -0.16 30 1 -0.00 0.00 0.08 0.00 -0.00 -0.03 0.00 0.00 0.60 31 1 -0.00 0.00 -0.05 -0.00 -0.00 0.02 -0.00 0.00 -0.46 32 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 43 44 45 A' A' A" Frequencies -- 1018.4902 1019.7408 1023.9507 Red. masses -- 6.1703 6.2255 1.2850 Frc consts -- 3.7711 3.8142 0.7938 IR Inten -- 12.8740 0.3997 9.8848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.01 2 6 0.04 0.00 -0.00 -0.04 0.02 0.00 -0.00 -0.00 -0.00 3 6 -0.04 0.01 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.05 4 6 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 5 6 -0.11 -0.33 -0.00 -0.06 -0.16 0.00 0.00 0.00 -0.01 6 6 0.05 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 0.00 7 6 -0.24 0.26 -0.00 -0.11 0.12 0.00 0.00 -0.00 -0.00 8 6 -0.02 -0.03 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 0.01 9 6 0.35 0.08 0.00 0.16 0.04 0.00 -0.00 -0.00 -0.01 10 1 0.36 0.13 -0.00 0.16 0.07 -0.00 -0.00 0.00 0.07 11 1 -0.02 -0.02 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.04 12 1 -0.26 0.26 0.00 -0.11 0.13 -0.00 0.00 -0.00 0.03 13 1 0.04 -0.03 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.04 14 1 -0.20 -0.31 0.00 -0.12 -0.15 -0.00 0.00 0.00 0.05 15 1 -0.04 0.01 -0.00 0.01 -0.03 -0.00 0.00 -0.00 0.39 16 1 0.10 -0.10 -0.00 -0.04 0.03 -0.00 -0.00 0.00 0.22 17 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 -0.00 -0.01 18 6 -0.02 -0.02 -0.00 0.04 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 20 6 0.03 -0.15 -0.00 -0.08 0.34 -0.00 -0.00 0.00 -0.11 21 6 0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 0.09 22 6 -0.16 0.05 -0.00 0.34 -0.11 -0.00 0.00 -0.00 -0.03 23 6 0.00 -0.01 -0.00 -0.01 0.05 0.00 -0.00 -0.00 0.00 24 6 0.12 0.12 0.00 -0.26 -0.25 -0.00 -0.00 -0.00 0.01 25 1 0.11 0.14 -0.00 -0.22 -0.30 0.00 -0.00 0.00 0.00 26 1 0.00 -0.01 0.00 -0.03 0.03 -0.00 -0.00 -0.00 -0.06 27 1 -0.17 0.04 0.00 0.35 -0.12 0.00 0.00 -0.00 0.18 28 1 0.02 -0.00 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 -0.51 29 1 0.03 -0.17 0.00 -0.09 0.36 0.00 -0.00 0.00 0.68 30 1 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.00 0.00 -0.06 31 1 0.01 -0.01 -0.00 -0.01 -0.07 -0.00 0.00 0.00 0.07 32 8 -0.02 -0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 46 47 48 A" A' A' Frequencies -- 1026.2273 1048.2226 1052.5739 Red. masses -- 1.2350 2.2376 2.2864 Frc consts -- 0.7663 1.4485 1.4925 IR Inten -- 8.2790 0.1538 3.3302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.03 0.00 -0.01 0.01 -0.00 2 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 3 6 -0.00 0.00 -0.08 0.02 -0.00 0.00 -0.00 -0.01 -0.00 4 6 0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.01 -0.09 -0.02 -0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.01 0.16 0.12 -0.00 0.01 0.01 -0.00 7 6 -0.00 0.00 -0.01 0.09 -0.10 0.00 0.01 -0.01 0.00 8 6 -0.00 -0.00 0.01 -0.12 -0.15 -0.00 -0.01 -0.01 -0.00 9 6 0.00 0.00 -0.02 0.03 0.08 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.10 -0.05 0.41 -0.00 -0.00 0.04 -0.00 11 1 -0.00 -0.00 -0.06 -0.49 -0.04 0.00 -0.05 0.00 0.00 12 1 -0.00 0.00 0.04 0.09 -0.12 -0.00 0.00 -0.02 -0.00 13 1 0.00 0.00 -0.06 0.08 0.49 -0.00 0.01 0.04 0.00 14 1 -0.00 -0.00 0.08 -0.43 0.09 0.00 -0.04 0.01 -0.00 15 1 0.00 -0.00 0.59 0.02 -0.02 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 0.34 -0.04 0.05 -0.00 0.02 -0.02 -0.00 17 6 -0.00 -0.00 -0.05 0.00 0.00 -0.00 0.00 0.02 -0.00 18 6 0.00 0.00 0.08 -0.00 0.01 0.00 -0.02 -0.01 0.00 19 6 0.00 0.00 -0.02 -0.01 0.00 0.00 0.02 -0.01 -0.00 20 6 -0.00 0.00 0.04 -0.00 -0.01 0.00 0.07 0.06 -0.00 21 6 -0.00 -0.00 -0.04 0.01 0.02 -0.00 -0.08 -0.18 0.00 22 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.13 0.04 -0.00 23 6 -0.00 0.00 -0.01 -0.00 -0.02 0.00 0.04 0.20 0.00 24 6 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.09 -0.00 25 1 -0.00 -0.00 -0.08 -0.02 0.03 0.00 0.24 -0.32 0.00 26 1 0.00 0.00 0.06 -0.02 -0.03 -0.00 0.44 0.29 -0.00 27 1 0.00 -0.00 -0.09 0.01 0.01 0.00 -0.14 0.05 0.00 28 1 -0.00 -0.00 0.22 -0.01 0.04 0.00 0.18 -0.48 -0.00 29 1 -0.00 0.00 -0.29 -0.02 -0.02 -0.00 0.37 0.13 0.00 30 1 0.00 -0.00 -0.48 -0.00 0.02 -0.00 -0.03 -0.00 -0.00 31 1 -0.00 -0.00 0.34 -0.00 0.03 0.00 -0.00 0.05 0.00 32 8 0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 49 50 51 A' A' A' Frequencies -- 1092.9092 1104.3782 1114.5045 Red. masses -- 2.7403 1.6480 1.8415 Frc consts -- 1.9285 1.1842 1.3477 IR Inten -- 427.2836 8.5788 132.0999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.28 -0.00 0.01 -0.02 -0.00 -0.05 0.13 0.00 2 6 0.10 -0.02 0.00 -0.00 -0.01 0.00 0.04 -0.00 -0.00 3 6 -0.00 -0.04 -0.00 -0.01 0.02 0.00 -0.00 -0.01 0.00 4 6 0.05 -0.04 -0.00 0.02 0.07 0.00 0.02 -0.03 0.00 5 6 -0.00 0.00 0.00 0.03 -0.11 0.00 -0.00 0.02 -0.00 6 6 -0.03 0.02 -0.00 -0.06 -0.00 -0.00 -0.00 0.01 0.00 7 6 0.04 -0.02 0.00 0.06 0.07 0.00 0.00 -0.02 -0.00 8 6 -0.01 0.00 -0.00 -0.01 -0.10 -0.00 -0.00 0.02 0.00 9 6 -0.03 0.02 0.00 -0.10 0.04 0.00 0.01 -0.00 -0.00 10 1 -0.06 0.17 -0.00 -0.19 0.39 -0.00 0.01 0.00 0.00 11 1 -0.06 0.02 0.00 0.24 -0.19 0.00 -0.06 0.04 -0.00 12 1 0.08 0.02 -0.00 0.42 0.40 -0.00 -0.04 -0.06 0.00 13 1 -0.05 0.14 0.00 -0.12 0.20 0.00 -0.00 0.02 -0.00 14 1 0.00 -0.00 -0.00 0.41 -0.24 -0.00 -0.06 0.04 -0.00 15 1 0.02 -0.11 0.00 0.03 -0.08 -0.00 0.00 -0.03 -0.00 16 1 0.33 -0.48 0.00 0.05 -0.13 -0.00 0.14 -0.20 -0.00 17 6 -0.04 -0.01 -0.00 0.01 -0.00 0.00 0.02 -0.02 0.00 18 6 0.01 -0.08 -0.00 -0.00 0.01 -0.00 -0.01 -0.05 -0.00 19 6 0.06 -0.07 -0.00 -0.01 0.01 0.00 0.01 0.06 0.00 20 6 -0.06 0.06 -0.00 0.01 -0.01 -0.00 0.08 -0.06 0.00 21 6 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.06 -0.03 -0.00 22 6 0.01 -0.07 -0.00 -0.00 0.01 0.00 0.04 0.08 0.00 23 6 -0.04 0.07 0.00 0.01 -0.01 0.00 0.03 -0.08 -0.00 24 6 0.06 0.02 -0.00 -0.02 -0.00 -0.00 -0.12 -0.01 0.00 25 1 0.14 -0.06 0.00 -0.04 0.02 0.00 -0.36 0.24 -0.00 26 1 -0.25 0.03 -0.00 0.05 -0.01 0.00 0.23 -0.04 0.00 27 1 -0.08 -0.34 0.00 0.02 0.08 -0.00 0.18 0.53 -0.00 28 1 0.08 -0.04 -0.00 -0.02 0.01 0.00 -0.21 0.13 0.00 29 1 -0.35 -0.00 0.00 0.08 0.00 -0.00 0.44 0.01 -0.00 30 1 0.04 -0.11 0.00 -0.01 0.01 0.00 0.04 -0.09 0.00 31 1 -0.00 -0.26 -0.00 0.01 0.00 -0.00 0.03 -0.14 -0.00 32 8 -0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 52 53 54 A' A' A' Frequencies -- 1185.1498 1185.5035 1201.2345 Red. masses -- 1.1332 1.1322 2.2610 Frc consts -- 0.9378 0.9375 1.9222 IR Inten -- 0.9886 0.0799 4.0017 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 0.01 -0.04 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 3 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 4 6 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 5 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 7 6 -0.05 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 0.05 -0.02 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 9 6 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 10 1 -0.04 0.18 0.00 -0.00 0.02 -0.00 -0.05 0.22 0.00 11 1 0.50 -0.16 -0.00 0.03 -0.01 0.00 0.13 -0.04 -0.00 12 1 -0.49 -0.45 -0.00 -0.03 -0.03 -0.00 0.03 0.02 0.00 13 1 -0.10 0.45 0.00 -0.01 0.03 -0.00 0.02 -0.12 0.00 14 1 0.15 -0.05 0.00 0.01 -0.00 -0.00 -0.10 0.03 -0.00 15 1 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.07 0.11 -0.00 16 1 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.09 0.20 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.07 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.06 -0.05 0.00 19 6 -0.00 0.00 0.00 0.02 -0.01 0.00 0.25 -0.12 -0.00 20 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.04 0.01 -0.00 21 6 -0.00 0.00 0.00 0.03 -0.04 0.00 -0.09 -0.03 0.00 22 6 -0.00 -0.00 0.00 0.02 0.07 -0.00 0.03 -0.02 0.00 23 6 0.00 -0.00 -0.00 -0.06 -0.00 0.00 -0.01 0.07 0.00 24 6 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.03 -0.00 25 1 -0.00 0.00 -0.00 0.13 -0.13 0.00 -0.38 0.45 -0.00 26 1 0.03 0.01 0.00 -0.54 -0.11 0.00 -0.05 0.06 -0.00 27 1 -0.01 -0.04 -0.00 0.20 0.62 -0.00 0.04 0.02 -0.00 28 1 -0.02 0.02 -0.00 0.30 -0.33 -0.00 -0.17 0.06 0.00 29 1 0.01 0.00 0.00 -0.15 -0.03 0.00 -0.22 -0.06 0.00 30 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.18 0.02 -0.00 31 1 0.00 -0.01 0.00 -0.01 0.05 0.00 -0.11 0.49 0.00 32 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 55 56 57 A' A' A' Frequencies -- 1205.2116 1215.8310 1228.6979 Red. masses -- 1.2153 1.1966 1.8397 Frc consts -- 1.0401 1.0422 1.6364 IR Inten -- 15.5252 24.6650 8.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 -0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.08 0.02 -0.00 4 6 0.03 -0.06 -0.00 0.00 -0.01 0.00 -0.08 0.19 -0.00 5 6 -0.03 0.02 0.00 0.01 -0.00 0.00 -0.09 0.03 0.00 6 6 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.08 -0.04 -0.00 7 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 8 6 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.00 9 6 -0.01 0.06 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 10 1 -0.13 0.56 -0.00 -0.00 0.02 -0.00 0.02 -0.24 -0.00 11 1 0.38 -0.10 0.00 -0.01 0.01 0.00 0.33 -0.17 0.00 12 1 0.04 0.02 0.00 0.01 0.01 -0.00 -0.07 -0.06 0.00 13 1 0.08 -0.43 0.00 -0.01 0.02 -0.00 0.16 -0.37 -0.00 14 1 -0.47 0.16 -0.00 0.02 -0.01 0.00 -0.23 0.08 0.00 15 1 -0.08 0.15 -0.00 -0.02 0.03 0.00 0.29 -0.51 -0.00 16 1 -0.03 0.07 -0.00 -0.01 0.04 -0.00 0.16 -0.34 -0.00 17 6 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.00 0.01 -0.00 18 6 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 19 6 -0.05 0.02 -0.00 0.03 -0.00 -0.00 0.02 -0.02 0.00 20 6 -0.01 -0.00 0.00 0.07 0.01 0.00 0.01 0.00 -0.00 21 6 0.02 0.00 -0.00 -0.05 0.03 -0.00 -0.01 0.00 0.00 22 6 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 -0.01 0.00 -0.05 0.00 -0.00 -0.00 0.01 -0.00 24 6 0.00 -0.01 -0.00 0.04 -0.04 0.00 0.00 -0.00 -0.00 25 1 0.07 -0.08 0.00 0.31 -0.34 0.00 -0.00 0.01 0.00 26 1 0.02 -0.01 -0.00 -0.46 -0.08 0.00 -0.06 -0.00 0.00 27 1 -0.01 -0.01 -0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 28 1 0.03 -0.01 0.00 -0.40 0.40 0.00 -0.05 0.04 -0.00 29 1 0.04 0.01 0.00 0.46 0.09 -0.00 0.03 0.01 0.00 30 1 0.04 -0.01 0.00 0.02 -0.03 -0.00 -0.04 0.02 0.00 31 1 0.02 -0.09 -0.00 -0.02 0.11 -0.00 -0.00 0.01 -0.00 32 8 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 58 59 60 A' A' A' Frequencies -- 1297.4693 1304.4300 1342.9724 Red. masses -- 1.9624 3.0798 1.6239 Frc consts -- 1.9464 3.0875 1.7256 IR Inten -- 2.4867 33.7531 29.2242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 0.05 -0.10 0.00 0.01 -0.02 -0.00 2 6 0.02 0.00 0.00 0.02 0.13 -0.00 -0.11 -0.09 0.00 3 6 -0.00 -0.02 -0.00 -0.15 0.10 0.00 0.09 0.07 0.00 4 6 -0.01 0.01 -0.00 0.27 -0.01 0.00 0.03 0.03 0.00 5 6 -0.00 0.00 0.00 -0.06 -0.00 -0.00 -0.06 0.02 -0.00 6 6 0.00 0.00 -0.00 -0.04 -0.09 0.00 0.01 -0.04 0.00 7 6 -0.00 -0.00 0.00 0.07 0.04 -0.00 0.04 0.04 -0.00 8 6 0.00 -0.00 -0.00 -0.09 0.07 0.00 -0.04 0.01 0.00 9 6 -0.00 0.01 0.00 0.00 -0.13 -0.00 0.02 -0.05 -0.00 10 1 0.00 -0.01 -0.00 -0.03 0.01 0.00 -0.01 0.07 0.00 11 1 0.01 -0.01 0.00 0.07 0.02 -0.00 -0.01 0.00 -0.00 12 1 0.01 0.01 -0.00 -0.10 -0.11 0.00 -0.10 -0.09 0.00 13 1 0.01 -0.02 0.00 -0.16 0.36 -0.00 0.00 0.01 -0.00 14 1 0.02 -0.01 -0.00 -0.40 0.10 0.00 0.09 -0.02 0.00 15 1 0.02 -0.08 0.00 0.06 -0.47 -0.00 -0.15 0.75 -0.00 16 1 -0.01 0.07 0.00 0.24 -0.37 -0.00 0.10 -0.55 -0.00 17 6 0.01 0.05 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.06 0.00 0.00 0.01 -0.00 -0.03 0.01 0.00 19 6 0.06 0.19 0.00 0.01 0.00 -0.00 0.04 0.03 -0.00 20 6 -0.09 -0.05 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 21 6 0.06 -0.07 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 22 6 0.03 0.07 -0.00 0.00 0.00 0.00 0.01 0.03 0.00 23 6 -0.09 -0.03 0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 24 6 0.03 -0.08 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 25 1 0.10 -0.15 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 26 1 0.25 0.04 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 27 1 -0.03 -0.11 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 28 1 -0.12 0.11 -0.00 -0.00 0.00 0.00 -0.07 0.06 -0.00 29 1 -0.27 -0.09 0.00 -0.02 -0.00 -0.00 -0.05 -0.01 -0.00 30 1 0.49 -0.38 -0.00 -0.03 0.03 0.00 -0.08 0.04 -0.00 31 1 -0.08 0.54 0.00 -0.02 0.19 -0.00 0.02 -0.07 0.00 32 8 -0.03 -0.02 -0.00 -0.04 0.00 0.00 0.01 0.00 0.00 61 62 63 A' A' A' Frequencies -- 1347.7945 1359.9312 1367.0680 Red. masses -- 2.5660 1.9305 1.3454 Frc consts -- 2.7463 2.1035 1.4814 IR Inten -- 54.4407 4.7739 43.0299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 2 6 0.08 -0.07 -0.00 0.03 0.01 -0.00 -0.00 0.06 0.00 3 6 -0.02 -0.12 -0.00 -0.02 -0.02 0.00 0.00 0.01 -0.00 4 6 0.06 0.14 0.00 0.01 0.01 0.00 -0.06 -0.06 0.00 5 6 -0.12 0.05 -0.00 0.01 -0.01 0.00 -0.07 0.04 0.00 6 6 0.04 -0.13 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 7 6 0.10 0.09 -0.00 -0.00 -0.00 -0.00 0.06 0.05 -0.00 8 6 -0.13 0.02 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 9 6 0.03 -0.10 -0.00 -0.00 0.01 -0.00 0.04 -0.07 -0.00 10 1 -0.01 0.06 0.00 0.01 -0.06 0.00 -0.10 0.53 0.00 11 1 0.20 -0.09 0.00 0.04 -0.02 -0.00 -0.29 0.11 -0.00 12 1 -0.12 -0.11 0.00 0.03 0.03 0.00 -0.22 -0.21 0.00 13 1 -0.02 0.14 -0.00 -0.01 0.04 0.00 0.09 -0.31 -0.00 14 1 0.20 -0.05 0.00 -0.05 0.01 -0.00 0.50 -0.14 -0.00 15 1 -0.14 0.20 -0.00 0.01 -0.11 -0.00 0.11 -0.29 0.00 16 1 -0.30 0.74 0.00 -0.06 0.19 -0.00 0.06 -0.07 0.00 17 6 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 18 6 0.01 -0.02 0.00 -0.03 0.01 -0.00 0.01 0.00 0.00 19 6 -0.02 -0.01 -0.00 0.04 0.03 0.00 -0.01 -0.01 -0.00 20 6 0.01 0.00 0.00 -0.12 -0.00 -0.00 -0.01 0.00 -0.00 21 6 -0.01 0.02 0.00 0.06 -0.07 0.00 0.00 0.00 0.00 22 6 -0.00 -0.02 -0.00 0.04 0.14 -0.00 0.00 0.01 -0.00 23 6 0.02 -0.00 -0.00 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.02 0.01 -0.00 0.12 -0.10 0.00 0.01 -0.01 0.00 25 1 0.02 -0.02 -0.00 -0.30 0.36 -0.00 -0.04 0.05 -0.00 26 1 0.01 -0.00 0.00 -0.13 -0.01 -0.00 -0.03 -0.01 -0.00 27 1 0.01 0.03 -0.00 -0.10 -0.29 0.00 -0.01 -0.04 0.00 28 1 0.03 -0.02 0.00 0.01 -0.02 -0.00 0.03 -0.03 -0.00 29 1 0.01 0.00 0.00 0.41 0.11 -0.00 0.07 0.02 -0.00 30 1 0.09 -0.07 0.00 -0.39 0.25 0.00 -0.01 0.01 -0.00 31 1 0.00 -0.08 -0.00 0.06 -0.35 -0.00 -0.01 0.04 -0.00 32 8 0.02 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 64 65 66 A' A' A' Frequencies -- 1385.2796 1472.5026 1484.2066 Red. masses -- 1.2847 1.8401 2.1908 Frc consts -- 1.4525 2.3508 2.8434 IR Inten -- 49.3093 15.2025 19.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.04 -0.00 0.01 -0.01 0.00 2 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 0.06 -0.00 3 6 0.02 0.01 0.00 0.01 -0.01 -0.00 0.03 -0.01 0.00 4 6 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.11 -0.10 0.00 5 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.03 0.10 -0.00 6 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.10 -0.09 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.07 -0.09 -0.00 8 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.12 0.10 0.00 9 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.10 -0.01 -0.00 10 1 0.01 -0.04 0.00 0.01 -0.01 -0.00 0.08 0.15 0.00 11 1 0.02 -0.01 -0.00 0.05 -0.01 0.00 0.49 -0.07 -0.00 12 1 0.01 0.01 0.00 0.03 0.03 -0.00 0.45 0.41 0.00 13 1 -0.00 0.02 0.00 0.00 0.02 -0.00 0.00 0.37 0.00 14 1 -0.03 0.01 0.00 0.02 -0.00 -0.00 0.22 0.04 -0.00 15 1 -0.03 0.13 -0.00 -0.01 0.05 0.00 0.06 -0.10 -0.00 16 1 0.03 -0.12 0.00 0.02 -0.05 0.00 0.07 -0.13 0.00 17 6 -0.02 0.02 -0.00 -0.04 -0.06 -0.00 0.00 -0.01 0.00 18 6 0.06 -0.01 -0.00 0.12 -0.02 0.00 -0.01 0.01 -0.00 19 6 -0.07 -0.07 0.00 -0.06 -0.09 -0.00 0.01 0.02 -0.00 20 6 -0.04 -0.00 -0.00 -0.07 0.05 0.00 0.01 -0.01 -0.00 21 6 -0.02 0.05 0.00 0.10 -0.03 -0.00 -0.02 0.01 -0.00 22 6 0.01 0.03 0.00 -0.01 -0.06 -0.00 0.00 0.01 0.00 23 6 0.05 0.01 -0.00 -0.12 -0.00 0.00 0.02 -0.00 -0.00 24 6 0.01 -0.01 0.00 0.05 0.05 0.00 -0.01 -0.01 -0.00 25 1 -0.22 0.24 -0.00 0.09 0.02 -0.00 0.00 -0.03 -0.00 26 1 -0.24 -0.06 -0.00 0.41 0.12 -0.00 -0.05 -0.02 -0.00 27 1 -0.06 -0.22 0.00 0.14 0.40 0.00 -0.02 -0.07 -0.00 28 1 0.26 -0.25 -0.00 -0.12 0.23 0.00 0.02 -0.04 0.00 29 1 0.45 0.10 0.00 0.20 0.12 -0.00 -0.03 -0.02 -0.00 30 1 0.38 -0.23 0.00 -0.29 0.25 -0.00 -0.05 0.03 0.00 31 1 -0.09 0.41 0.00 -0.14 0.52 0.00 -0.00 0.02 -0.00 32 8 -0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 67 68 69 A' A' A' Frequencies -- 1495.3297 1528.2925 1531.3177 Red. masses -- 1.6931 2.1122 2.1597 Frc consts -- 2.2305 2.9067 2.9838 IR Inten -- 71.3812 8.5991 13.8904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.00 0.03 -0.01 0.00 0.01 -0.01 -0.00 2 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 3 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.00 4 6 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.11 -0.09 -0.00 5 6 0.00 0.01 0.00 0.01 0.00 -0.00 -0.11 -0.02 0.00 6 6 0.01 -0.01 -0.00 0.00 -0.02 0.00 -0.01 0.16 -0.00 7 6 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.08 -0.06 0.00 8 6 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.14 -0.00 -0.00 9 6 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.12 0.00 10 1 0.00 0.04 -0.00 -0.02 0.05 0.00 0.15 -0.44 -0.00 11 1 0.03 0.00 0.00 -0.04 0.02 -0.00 0.40 -0.18 0.00 12 1 0.04 0.04 -0.00 -0.00 0.01 0.00 0.04 -0.12 -0.00 13 1 -0.00 0.05 0.00 -0.02 0.05 -0.00 0.15 -0.48 0.00 14 1 0.01 0.01 -0.00 -0.04 0.02 0.00 0.40 -0.20 -0.00 15 1 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.05 0.06 0.00 16 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 17 6 -0.01 0.14 -0.00 -0.00 0.03 0.00 0.00 0.01 -0.00 18 6 -0.05 -0.00 0.00 -0.05 0.00 -0.00 -0.01 0.00 -0.00 19 6 -0.03 -0.10 -0.00 0.14 -0.03 0.00 0.01 -0.00 0.00 20 6 -0.02 0.05 -0.00 -0.09 -0.06 0.00 -0.01 -0.01 -0.00 21 6 0.07 -0.03 0.00 -0.07 0.12 -0.00 -0.01 0.01 0.00 22 6 -0.02 -0.06 -0.00 0.09 -0.02 0.00 0.01 -0.00 -0.00 23 6 -0.07 0.03 -0.00 -0.12 -0.07 -0.00 -0.01 -0.01 0.00 24 6 0.07 -0.00 0.00 -0.04 0.10 0.00 -0.00 0.01 0.00 25 1 -0.11 0.19 -0.00 0.35 -0.31 -0.00 0.03 -0.03 0.00 26 1 0.15 0.09 0.00 0.43 0.04 -0.00 0.04 0.01 0.00 27 1 0.09 0.30 0.00 0.10 -0.06 -0.00 0.01 -0.00 0.00 28 1 -0.14 0.20 0.00 0.34 -0.32 0.00 0.03 -0.03 -0.00 29 1 0.07 0.08 -0.00 0.46 0.04 -0.00 0.05 0.00 0.00 30 1 0.52 -0.39 -0.00 0.01 -0.04 0.00 0.02 -0.02 -0.00 31 1 0.11 -0.50 0.00 0.04 -0.18 -0.00 0.01 -0.04 0.00 32 8 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 70 71 72 A' A' A' Frequencies -- 1587.5694 1611.0187 1617.1688 Red. masses -- 6.2321 4.8842 5.2516 Frc consts -- 9.2545 7.4687 8.0920 IR Inten -- 129.2293 60.2973 20.7274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.14 -0.00 0.07 0.00 -0.00 0.16 0.08 0.00 2 6 0.02 -0.08 0.00 -0.03 0.13 0.00 -0.01 0.06 -0.00 3 6 -0.02 0.11 -0.00 0.04 -0.11 -0.00 0.01 -0.09 0.00 4 6 0.02 -0.02 -0.00 -0.18 -0.12 -0.00 0.05 0.10 0.00 5 6 -0.03 0.01 0.00 0.18 0.03 0.00 -0.04 -0.04 -0.00 6 6 0.02 -0.00 -0.00 -0.10 -0.15 -0.00 0.02 0.10 0.00 7 6 -0.02 -0.02 0.00 0.23 0.22 0.00 -0.08 -0.10 -0.00 8 6 0.02 0.01 -0.00 -0.16 -0.09 -0.00 0.04 0.05 0.00 9 6 -0.00 -0.00 0.00 0.04 0.18 0.00 -0.01 -0.10 -0.00 10 1 -0.01 0.01 -0.00 0.15 -0.25 -0.00 -0.07 0.15 0.00 11 1 -0.01 0.02 0.00 0.09 -0.19 0.00 -0.00 0.07 -0.00 12 1 0.04 0.04 -0.00 -0.36 -0.34 -0.00 0.15 0.11 0.00 13 1 0.01 0.02 -0.00 -0.18 0.10 -0.00 0.07 -0.10 0.00 14 1 0.07 -0.02 -0.00 -0.29 0.18 -0.00 0.02 -0.07 0.00 15 1 0.06 -0.11 0.00 -0.02 0.04 0.00 -0.08 0.14 -0.00 16 1 -0.02 -0.02 0.00 0.12 -0.16 0.00 0.01 0.02 -0.00 17 6 -0.12 0.25 -0.00 -0.01 0.00 -0.00 0.04 -0.11 0.00 18 6 0.21 -0.23 0.00 0.00 0.01 -0.00 -0.09 0.13 0.00 19 6 -0.12 -0.07 0.00 -0.02 -0.07 -0.00 -0.01 -0.22 0.00 20 6 0.17 0.04 -0.00 0.04 0.04 -0.00 0.04 0.12 0.00 21 6 -0.08 -0.09 0.00 0.00 -0.07 0.00 0.06 -0.20 -0.00 22 6 0.11 0.24 0.00 0.03 0.10 -0.00 0.04 0.26 0.00 23 6 -0.10 -0.13 0.00 -0.02 -0.05 0.00 -0.01 -0.13 0.00 24 6 -0.02 0.11 -0.00 -0.02 0.06 0.00 -0.09 0.17 -0.00 25 1 0.18 -0.11 0.00 0.08 -0.06 0.00 0.24 -0.19 -0.00 26 1 0.19 -0.08 0.00 0.04 -0.05 0.00 0.05 -0.13 -0.00 27 1 -0.10 -0.46 0.00 -0.06 -0.16 0.00 -0.16 -0.36 -0.00 28 1 -0.05 -0.15 0.00 -0.08 0.02 -0.00 -0.25 0.12 -0.00 29 1 -0.26 -0.03 0.00 -0.11 0.01 0.00 -0.18 0.08 0.00 30 1 -0.28 0.08 -0.00 0.06 -0.03 -0.00 0.32 -0.14 0.00 31 1 -0.08 -0.09 0.00 0.01 -0.05 0.00 0.03 0.01 -0.00 32 8 0.15 0.07 -0.00 -0.04 -0.01 -0.00 -0.10 -0.04 0.00 73 74 75 A' A' A' Frequencies -- 1634.3192 1640.4571 1646.9144 Red. masses -- 5.1129 5.3393 5.4456 Frc consts -- 8.0462 8.4658 8.7024 IR Inten -- 296.2113 7.8298 592.9526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.00 -0.08 -0.05 -0.00 -0.16 0.03 -0.00 2 6 0.02 -0.14 0.00 0.01 -0.05 0.00 0.04 -0.25 0.00 3 6 -0.04 0.18 -0.00 0.01 0.05 -0.00 -0.02 0.27 -0.00 4 6 0.08 -0.17 -0.00 -0.07 0.05 -0.00 -0.10 -0.03 -0.00 5 6 -0.16 0.13 0.00 0.13 -0.07 0.00 0.15 -0.05 0.00 6 6 0.09 -0.20 -0.00 -0.07 0.10 -0.00 -0.08 0.09 -0.00 7 6 -0.04 0.09 0.00 0.06 -0.03 0.00 0.09 -0.01 0.00 8 6 0.14 -0.11 -0.00 -0.12 0.06 -0.00 -0.16 0.06 -0.00 9 6 -0.08 0.21 0.00 0.07 -0.11 0.00 0.09 -0.09 0.00 10 1 0.03 -0.31 -0.00 0.01 0.17 -0.00 0.04 0.16 -0.00 11 1 -0.22 -0.01 0.00 0.17 -0.02 0.00 0.21 -0.05 0.00 12 1 -0.10 0.06 -0.00 0.03 -0.07 -0.00 0.00 -0.10 -0.00 13 1 -0.02 0.29 0.00 -0.02 -0.16 0.00 -0.04 -0.13 0.00 14 1 0.32 -0.01 -0.00 -0.20 0.03 -0.00 -0.17 0.05 -0.00 15 1 0.12 -0.23 0.00 0.04 -0.05 0.00 0.21 -0.34 0.00 16 1 -0.12 0.14 0.00 -0.02 -0.01 0.00 -0.19 0.20 0.00 17 6 0.05 -0.08 -0.00 -0.05 0.11 -0.00 0.11 -0.18 0.00 18 6 -0.08 0.08 0.00 0.05 -0.09 0.00 -0.14 0.17 0.00 19 6 0.08 -0.07 -0.00 0.15 0.01 -0.00 -0.02 -0.07 -0.00 20 6 -0.11 0.03 -0.00 -0.25 -0.01 -0.00 0.08 0.02 -0.00 21 6 0.10 -0.08 0.00 0.19 -0.10 -0.00 -0.05 0.01 -0.00 22 6 -0.04 0.05 -0.00 -0.12 0.00 0.00 0.05 0.02 0.00 23 6 0.10 -0.02 -0.00 0.25 0.00 0.00 -0.10 -0.01 0.00 24 6 -0.10 0.08 -0.00 -0.21 0.10 -0.00 0.07 -0.01 -0.00 25 1 0.11 -0.15 0.00 0.14 -0.28 0.00 -0.01 0.08 0.00 26 1 -0.10 -0.07 0.00 -0.30 -0.12 0.00 0.13 0.04 -0.00 27 1 -0.07 -0.02 0.00 -0.11 0.08 -0.00 0.03 -0.04 -0.00 28 1 -0.10 0.14 -0.00 -0.11 0.24 0.00 0.01 -0.06 0.00 29 1 0.17 0.09 0.00 0.37 0.13 -0.00 -0.06 -0.00 0.00 30 1 0.17 -0.08 -0.00 -0.13 0.03 -0.00 0.29 -0.10 0.00 31 1 0.02 0.14 -0.00 -0.02 -0.08 0.00 0.03 0.31 -0.00 32 8 0.05 0.01 -0.00 0.05 0.02 -0.00 0.09 0.02 -0.00 76 77 78 A' A' A' Frequencies -- 1713.2307 3110.4076 3141.6155 Red. masses -- 6.6119 1.0845 1.0881 Frc consts -- 11.4342 6.1816 6.3274 IR Inten -- 46.6451 6.1527 0.7662 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.27 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 3 6 -0.02 0.28 -0.00 -0.00 0.00 -0.00 -0.08 -0.03 -0.00 4 6 -0.01 -0.08 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 10 1 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.09 -0.02 -0.00 11 1 0.04 -0.01 -0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 14 1 0.04 0.01 0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 15 1 0.21 -0.28 0.00 0.00 0.00 -0.00 0.91 0.34 0.00 16 1 -0.31 0.32 0.00 0.04 0.02 -0.00 -0.15 -0.07 0.00 17 6 -0.11 0.12 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 18 6 0.12 -0.12 0.00 -0.04 -0.07 -0.00 -0.00 -0.00 0.00 19 6 -0.04 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.00 0.00 -0.06 -0.05 0.00 -0.01 -0.01 -0.00 26 1 -0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 27 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.11 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.21 0.08 -0.00 0.51 0.78 0.00 0.02 0.03 -0.00 31 1 -0.04 -0.34 -0.00 -0.34 -0.06 -0.00 0.10 0.02 -0.00 32 8 -0.25 -0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 79 80 81 A' A' A' Frequencies -- 3144.6533 3156.1651 3160.9093 Red. masses -- 1.0887 1.0863 1.0857 Frc consts -- 6.3431 6.3754 6.3910 IR Inten -- 7.4883 5.1401 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -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 0.01 0.02 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.03 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 10 1 0.02 0.00 -0.00 0.00 0.00 0.00 0.52 0.12 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.16 -0.50 -0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.31 0.33 -0.00 13 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.41 0.10 -0.00 14 1 0.01 0.03 0.00 0.00 0.01 -0.00 -0.06 -0.19 0.00 15 1 -0.14 -0.05 0.00 -0.01 -0.00 0.00 0.08 0.03 -0.00 16 1 -0.23 -0.11 -0.00 -0.03 -0.01 0.00 0.03 0.02 -0.00 17 6 -0.08 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.03 -0.00 -0.00 -0.01 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 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 0.00 -0.00 24 6 0.01 0.01 -0.00 -0.05 -0.05 0.00 -0.00 -0.00 0.00 25 1 -0.07 -0.06 0.00 0.57 0.52 -0.00 0.00 0.00 -0.00 26 1 -0.01 0.03 -0.00 0.10 -0.48 0.00 0.00 -0.00 0.00 27 1 0.01 -0.00 -0.00 -0.31 0.10 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 0.15 0.14 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 30 1 0.18 0.27 0.00 0.05 0.08 -0.00 0.00 0.00 0.00 31 1 0.88 0.15 -0.00 0.05 0.01 0.00 0.02 0.00 0.00 32 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 82 83 84 A' A' A' Frequencies -- 3163.9093 3165.5772 3170.3435 Red. masses -- 1.0879 1.0879 1.0887 Frc consts -- 6.4166 6.4229 6.4471 IR Inten -- 1.4797 3.0609 12.8326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.03 0.01 -0.00 -0.06 -0.03 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -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 -0.01 -0.03 0.00 0.00 0.01 -0.00 6 6 0.00 0.00 0.00 0.04 0.01 -0.00 0.02 0.00 -0.00 7 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 8 6 0.00 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.05 -0.01 0.00 -0.03 -0.01 0.00 10 1 0.01 0.00 0.00 0.53 0.12 0.00 0.32 0.07 0.00 11 1 -0.00 -0.01 -0.00 -0.07 -0.22 0.00 -0.01 -0.01 -0.00 12 1 0.00 -0.00 0.00 0.14 -0.15 0.00 0.22 -0.23 -0.00 13 1 -0.01 -0.00 0.00 -0.52 -0.12 0.00 -0.26 -0.06 0.00 14 1 0.00 0.01 -0.00 0.12 0.38 0.00 -0.04 -0.14 -0.00 15 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.13 0.05 -0.00 16 1 -0.02 -0.01 -0.00 -0.34 -0.16 -0.00 0.71 0.34 -0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 6 0.04 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.05 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.35 0.33 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 26 1 -0.02 0.10 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 27 1 0.60 -0.19 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.44 -0.40 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 29 1 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 30 1 0.03 0.04 0.00 -0.02 -0.03 -0.00 0.02 0.04 -0.00 31 1 0.01 0.00 0.00 -0.13 -0.02 0.00 0.22 0.04 0.00 32 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 85 86 87 A' A' A' Frequencies -- 3175.0323 3175.8430 3184.2492 Red. masses -- 1.0922 1.0908 1.0928 Frc consts -- 6.4869 6.4820 6.5286 IR Inten -- 24.4023 3.9163 24.3516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 6 6 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.03 0.03 -0.00 0.02 -0.02 -0.00 8 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.00 -0.01 -0.05 -0.00 9 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 10 1 0.01 0.00 0.00 0.43 0.10 -0.00 0.26 0.06 0.00 11 1 0.00 0.01 -0.00 0.13 0.44 -0.00 0.16 0.51 0.00 12 1 0.01 -0.01 0.00 0.33 -0.35 -0.00 -0.24 0.25 0.00 13 1 0.00 0.00 -0.00 0.38 0.09 -0.00 0.22 0.05 -0.00 14 1 -0.00 -0.01 0.00 -0.11 -0.33 0.00 0.20 0.62 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.00 16 1 0.00 0.00 0.00 -0.25 -0.12 0.00 0.20 0.09 -0.00 17 6 -0.00 0.00 0.00 0.01 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 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.04 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 6 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.23 0.21 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 26 1 -0.13 0.58 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 27 1 0.28 -0.09 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 28 1 0.49 0.45 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 29 1 0.01 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 31 1 0.01 0.00 -0.00 -0.07 -0.01 -0.00 0.04 0.01 0.00 32 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 88 89 90 A' A' A' Frequencies -- 3185.8024 3190.4987 3222.2814 Red. masses -- 1.0969 1.0969 1.0928 Frc consts -- 6.5590 6.5789 6.6855 IR Inten -- 25.1292 18.9154 67.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.01 -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 -0.01 -0.04 -0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.03 0.04 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 0.01 0.04 -0.00 -0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.16 -0.04 -0.00 0.00 0.00 -0.00 11 1 0.00 0.00 -0.00 -0.12 -0.39 0.00 0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.37 -0.39 0.00 -0.00 0.00 -0.00 13 1 -0.01 -0.00 0.00 0.49 0.12 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.01 0.00 0.15 0.47 -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 1 0.00 0.00 0.00 0.09 0.04 -0.00 -0.01 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.09 0.00 21 6 0.02 0.03 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 22 6 0.06 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.01 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 1 0.17 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 1 -0.13 0.61 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 27 1 -0.61 0.19 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 28 1 -0.28 -0.26 -0.00 -0.00 -0.00 0.00 0.08 0.07 0.00 29 1 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.20 0.97 0.00 30 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 32 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 32 has atomic number 8 and mass 15.99491 Molecular mass: 234.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 948.579278 14685.607234 15634.186511 X -0.620316 0.784352 0.000000 Y 0.784352 0.620316 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09131 0.00590 0.00554 Rotational constants (GHZ): 1.90257 0.12289 0.11544 Zero-point vibrational energy 676098.1 (Joules/Mol) 161.59133 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.57 33.63 63.68 73.05 125.70 (Kelvin) 155.37 184.74 258.75 303.71 321.20 395.00 420.18 529.14 591.18 598.90 629.33 697.63 730.30 776.93 807.86 884.60 914.55 922.90 988.33 1005.76 1022.72 1079.11 1106.89 1133.95 1163.18 1183.18 1220.23 1238.87 1256.41 1291.22 1342.18 1368.18 1384.63 1408.27 1423.57 1434.40 1463.65 1465.38 1467.18 1473.24 1476.51 1508.16 1514.42 1572.45 1588.95 1603.52 1705.17 1705.68 1728.31 1734.03 1749.31 1767.82 1866.77 1876.78 1932.24 1939.18 1956.64 1966.91 1993.11 2118.60 2135.44 2151.45 2198.87 2203.22 2284.16 2317.90 2326.75 2351.42 2360.25 2369.54 2464.96 4475.18 4520.08 4524.45 4541.02 4547.84 4552.16 4554.56 4561.42 4568.16 4569.33 4581.42 4583.66 4590.42 4636.14 Zero-point correction= 0.257512 (Hartree/Particle) Thermal correction to Energy= 0.272769 Thermal correction to Enthalpy= 0.273713 Thermal correction to Gibbs Free Energy= 0.211505 Sum of electronic and zero-point Energies= -731.387245 Sum of electronic and thermal Energies= -731.371989 Sum of electronic and thermal Enthalpies= -731.371044 Sum of electronic and thermal Free Energies= -731.433252 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.165 58.705 130.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.253 Rotational 0.889 2.981 33.743 Vibrational 169.388 52.744 54.932 Vibration 1 0.593 1.987 7.504 Vibration 2 0.593 1.985 6.325 Vibration 3 0.595 1.980 5.059 Vibration 4 0.595 1.977 4.787 Vibration 5 0.601 1.958 3.718 Vibration 6 0.606 1.943 3.305 Vibration 7 0.611 1.925 2.970 Vibration 8 0.629 1.867 2.330 Vibration 9 0.643 1.824 2.034 Vibration 10 0.649 1.806 1.933 Vibration 11 0.677 1.720 1.567 Vibration 12 0.687 1.689 1.462 Vibration 13 0.740 1.539 1.089 Vibration 14 0.775 1.447 0.923 Vibration 15 0.779 1.435 0.905 Vibration 16 0.798 1.389 0.835 Vibration 17 0.841 1.284 0.697 Vibration 18 0.863 1.233 0.639 Vibration 19 0.895 1.162 0.565 Vibration 20 0.917 1.115 0.521 Vibration 21 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.518301D-97 -97.285418 -224.007953 Total V=0 0.145164D+22 21.161859 48.726980 Vib (Bot) 0.696863-112 -112.156853 -258.250697 Vib (Bot) 1 0.160486D+02 1.205436 2.775620 Vib (Bot) 2 0.886038D+01 0.947453 2.181590 Vib (Bot) 3 0.467285D+01 0.669582 1.541769 Vib (Bot) 4 0.407099D+01 0.609700 1.403886 Vib (Bot) 5 0.235442D+01 0.371884 0.856294 Vib (Bot) 6 0.189743D+01 0.278166 0.640502 Vib (Bot) 7 0.158838D+01 0.200956 0.462718 Vib (Bot) 8 0.111687D+01 0.048004 0.110532 Vib (Bot) 9 0.940484D+00 -0.026648 -0.061360 Vib (Bot) 10 0.884820D+00 -0.053145 -0.122371 Vib (Bot) 11 0.702305D+00 -0.153474 -0.353387 Vib (Bot) 12 0.654082D+00 -0.184368 -0.424523 Vib (Bot) 13 0.495784D+00 -0.304708 -0.701615 Vib (Bot) 14 0.430293D+00 -0.366236 -0.843289 Vib (Bot) 15 0.423030D+00 -0.373628 -0.860311 Vib (Bot) 16 0.396036D+00 -0.402265 -0.926250 Vib (Bot) 17 0.343476D+00 -0.464103 -1.068638 Vib (Bot) 18 0.321610D+00 -0.492670 -1.134415 Vib (Bot) 19 0.293401D+00 -0.532539 -1.226216 Vib (Bot) 20 0.276401D+00 -0.558461 -1.285904 Vib (Bot) 21 0.239151D+00 -0.621327 -1.430659 Vib (V=0) 0.195175D+07 6.290424 14.484237 Vib (V=0) 1 0.165564D+02 1.218965 2.806770 Vib (V=0) 2 0.937448D+01 0.971947 2.237991 Vib (V=0) 3 0.519952D+01 0.715964 1.648567 Vib (V=0) 4 0.460158D+01 0.662907 1.526399 Vib (V=0) 5 0.290693D+01 0.463434 1.067096 Vib (V=0) 6 0.246221D+01 0.391324 0.901058 Vib (V=0) 7 0.216522D+01 0.335503 0.772523 Vib (V=0) 8 0.172368D+01 0.236458 0.544464 Vib (V=0) 9 0.156513D+01 0.194552 0.447972 Vib (V=0) 10 0.151632D+01 0.180791 0.416287 Vib (V=0) 11 0.136211D+01 0.134212 0.309035 Vib (V=0) 12 0.132330D+01 0.121658 0.280129 Vib (V=0) 13 0.120413D+01 0.080674 0.185759 Vib (V=0) 14 0.115966D+01 0.064331 0.148127 Vib (V=0) 15 0.115495D+01 0.062562 0.144054 Vib (V=0) 16 0.113784D+01 0.056083 0.129135 Vib (V=0) 17 0.110661D+01 0.043995 0.101301 Vib (V=0) 18 0.109450D+01 0.039217 0.090300 Vib (V=0) 19 0.107973D+01 0.033314 0.076709 Vib (V=0) 20 0.107131D+01 0.029916 0.068884 Vib (V=0) 21 0.105425D+01 0.022944 0.052830 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.140789D+09 8.148568 18.762772 Rotational 0.528282D+07 6.722866 15.479971 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005086 -0.000000000 -0.000004029 2 6 0.000002389 -0.000000000 0.000000772 3 6 0.000003963 0.000000000 0.000002563 4 6 0.000015834 -0.000000000 -0.000002969 5 6 0.000000162 0.000000000 0.000004687 6 6 0.000004961 -0.000000000 -0.000003087 7 6 -0.000015873 0.000000000 0.000000972 8 6 -0.000001931 -0.000000000 -0.000004472 9 6 -0.000002661 0.000000000 0.000004542 10 1 -0.000000403 -0.000000000 -0.000002947 11 1 0.000000023 -0.000000000 -0.000000094 12 1 -0.000000542 0.000000000 0.000000582 13 1 -0.000000527 0.000000000 0.000000216 14 1 -0.000004841 -0.000000000 -0.000005758 15 1 0.000001025 0.000000000 0.000001069 16 1 -0.000000408 0.000000000 0.000002320 17 6 -0.000005439 0.000000000 0.000003180 18 6 -0.000006671 0.000000000 0.000004106 19 6 0.000016752 -0.000000000 -0.000004879 20 6 -0.000004553 -0.000000000 -0.000004137 21 6 0.000001018 0.000000000 0.000010666 22 6 -0.000006881 0.000000000 0.000000435 23 6 0.000004781 -0.000000000 0.000001695 24 6 -0.000002216 -0.000000000 -0.000010009 25 1 0.000000599 -0.000000000 0.000000108 26 1 0.000000045 0.000000000 0.000000281 27 1 0.000000164 -0.000000000 -0.000000199 28 1 0.000000025 0.000000000 0.000000272 29 1 -0.000004595 0.000000000 0.000005414 30 1 -0.000000822 0.000000000 0.000000265 31 1 0.000000326 0.000000000 0.000001313 32 8 0.000001212 -0.000000000 -0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016752 RMS 0.000004037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045969 RMS 0.000008305 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 --- 0.00141 0.00175 0.00438 0.00523 0.01151 Eigenvalues --- 0.01536 0.01575 0.01668 0.01714 0.01742 Eigenvalues --- 0.01814 0.02002 0.02185 0.02203 0.02285 Eigenvalues --- 0.02385 0.02414 0.02445 0.02519 0.02620 Eigenvalues --- 0.02652 0.02669 0.02751 0.02767 0.02824 Eigenvalues --- 0.02833 0.02907 0.02962 0.04895 0.10816 Eigenvalues --- 0.10937 0.10967 0.11547 0.11591 0.11900 Eigenvalues --- 0.12091 0.12388 0.12389 0.12634 0.12805 Eigenvalues --- 0.12906 0.13314 0.13949 0.14695 0.16993 Eigenvalues --- 0.17352 0.18115 0.19367 0.19395 0.19586 Eigenvalues --- 0.19607 0.19984 0.20348 0.20740 0.22259 Eigenvalues --- 0.22649 0.27820 0.28335 0.31287 0.32052 Eigenvalues --- 0.33346 0.33616 0.34472 0.35133 0.35286 Eigenvalues --- 0.35291 0.35414 0.35461 0.35555 0.35604 Eigenvalues --- 0.35648 0.35729 0.35767 0.35915 0.36064 Eigenvalues --- 0.36492 0.40388 0.40941 0.41519 0.41705 Eigenvalues --- 0.45017 0.45219 0.45713 0.45826 0.50233 Eigenvalues --- 0.50370 0.51987 0.57512 0.74870 0.92676 Angle between quadratic step and forces= 21.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056013 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-11 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80858 -0.00000 0.00000 -0.00003 -0.00003 2.80855 R2 2.78975 0.00001 0.00000 0.00005 0.00005 2.78979 R3 2.32022 0.00000 0.00000 -0.00000 -0.00000 2.32022 R4 2.53566 0.00000 0.00000 0.00000 0.00000 2.53566 R5 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R6 2.75806 -0.00001 0.00000 0.00000 0.00000 2.75806 R7 2.05425 0.00000 0.00000 -0.00000 -0.00000 2.05425 R8 2.65406 -0.00000 0.00000 0.00001 0.00001 2.65408 R9 2.65065 -0.00001 0.00000 -0.00003 -0.00003 2.65062 R10 2.61813 -0.00001 0.00000 -0.00002 -0.00002 2.61811 R11 2.04630 0.00001 0.00000 0.00001 0.00001 2.04630 R12 2.63540 -0.00001 0.00000 -0.00002 -0.00002 2.63537 R13 2.04765 0.00000 0.00000 0.00000 0.00000 2.04765 R14 2.62709 0.00001 0.00000 0.00001 0.00001 2.62711 R15 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R16 2.62475 0.00000 0.00000 0.00000 0.00000 2.62475 R17 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R18 2.04876 0.00000 0.00000 0.00001 0.00001 2.04877 R19 2.56034 -0.00000 0.00000 0.00000 0.00000 2.56034 R20 2.05112 0.00000 0.00000 -0.00000 -0.00000 2.05111 R21 2.75921 -0.00000 0.00000 0.00001 0.00001 2.75922 R22 2.05620 0.00000 0.00000 0.00000 0.00000 2.05620 R23 2.65707 -0.00002 0.00000 -0.00003 -0.00003 2.65704 R24 2.66246 0.00000 0.00000 0.00001 0.00001 2.66247 R25 2.62322 -0.00001 0.00000 -0.00002 -0.00002 2.62320 R26 2.03963 0.00000 0.00000 0.00000 0.00000 2.03964 R27 2.63058 0.00000 0.00000 0.00001 0.00001 2.63059 R28 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04789 R29 2.63051 -0.00000 0.00000 -0.00001 -0.00001 2.63050 R30 2.04799 0.00000 0.00000 0.00000 0.00000 2.04799 R31 2.61853 -0.00000 0.00000 -0.00001 -0.00001 2.61852 R32 2.04743 -0.00000 0.00000 0.00000 0.00000 2.04743 R33 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 A1 1.99354 -0.00002 0.00000 -0.00009 -0.00009 1.99345 A2 2.11031 0.00001 0.00000 0.00002 0.00002 2.11033 A3 2.17934 0.00001 0.00000 0.00007 0.00007 2.17941 A4 2.11152 0.00003 0.00000 0.00018 0.00018 2.11170 A5 2.05175 -0.00001 0.00000 -0.00007 -0.00007 2.05168 A6 2.11992 -0.00002 0.00000 -0.00011 -0.00011 2.11981 A7 2.23509 -0.00005 0.00000 -0.00022 -0.00022 2.23488 A8 2.02399 0.00002 0.00000 0.00013 0.00013 2.02412 A9 2.02410 0.00002 0.00000 0.00009 0.00009 2.02419 A10 2.15335 -0.00004 0.00000 -0.00013 -0.00013 2.15322 A11 2.06937 0.00003 0.00000 0.00012 0.00012 2.06949 A12 2.06047 0.00000 0.00000 0.00001 0.00001 2.06047 A13 2.10843 0.00000 0.00000 0.00002 0.00002 2.10845 A14 2.09352 -0.00001 0.00000 -0.00002 -0.00002 2.09350 A15 2.08123 0.00000 0.00000 0.00001 0.00001 2.08124 A16 2.10047 -0.00000 0.00000 -0.00001 -0.00001 2.10046 A17 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A18 2.09293 0.00000 0.00000 0.00001 0.00001 2.09294 A19 2.08839 0.00000 0.00000 -0.00000 -0.00000 2.08839 A20 2.09627 -0.00000 0.00000 0.00001 0.00001 2.09628 A21 2.09852 -0.00000 0.00000 -0.00001 -0.00001 2.09851 A22 2.09388 0.00000 0.00000 0.00002 0.00002 2.09390 A23 2.09719 -0.00000 0.00000 -0.00001 -0.00001 2.09719 A24 2.09211 -0.00000 0.00000 -0.00001 -0.00001 2.09210 A25 2.11472 -0.00001 0.00000 -0.00003 -0.00003 2.11470 A26 2.07676 0.00000 0.00000 -0.00000 -0.00000 2.07676 A27 2.09170 0.00001 0.00000 0.00003 0.00003 2.09173 A28 2.31720 -0.00001 0.00000 0.00004 0.00004 2.31724 A29 1.97321 0.00000 0.00000 -0.00003 -0.00003 1.97318 A30 1.99277 0.00001 0.00000 -0.00000 -0.00000 1.99277 A31 2.37913 -0.00003 0.00000 -0.00007 -0.00007 2.37906 A32 1.96541 0.00001 0.00000 0.00003 0.00003 1.96545 A33 1.93864 0.00001 0.00000 0.00004 0.00004 1.93868 A34 2.19866 -0.00002 0.00000 -0.00007 -0.00007 2.19860 A35 2.02607 0.00002 0.00000 0.00004 0.00004 2.02611 A36 2.05845 0.00001 0.00000 0.00002 0.00002 2.05848 A37 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A38 2.07549 -0.00001 0.00000 -0.00005 -0.00005 2.07544 A39 2.10751 0.00001 0.00000 0.00005 0.00005 2.10756 A40 2.10947 -0.00000 0.00000 -0.00001 -0.00001 2.10945 A41 2.08178 0.00000 0.00000 0.00001 0.00001 2.08180 A42 2.09194 0.00000 0.00000 0.00000 0.00000 2.09194 A43 2.08781 0.00000 0.00000 0.00001 0.00001 2.08782 A44 2.09850 -0.00000 0.00000 -0.00000 -0.00000 2.09850 A45 2.09687 -0.00000 0.00000 -0.00001 -0.00001 2.09687 A46 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09000 A47 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A48 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A49 2.12046 -0.00000 0.00000 -0.00002 -0.00002 2.12044 A50 2.07833 0.00000 0.00000 0.00000 0.00000 2.07834 A51 2.08439 0.00000 0.00000 0.00002 0.00002 2.08441 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D54 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D55 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D59 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D60 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D62 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D64 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D69 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D71 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D72 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002100 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-2.161666D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4862 -DE/DX = 0.0 ! ! R2 R(1,17) 1.4763 -DE/DX = 0.0 ! ! R3 R(1,32) 1.2278 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3418 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0837 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4595 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4045 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4026 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3854 -DE/DX = 0.0 ! ! R11 R(5,14) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3946 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0836 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.389 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0842 -DE/DX = 0.0 ! ! R19 R(17,18) 1.3549 -DE/DX = 0.0 ! ! R20 R(17,31) 1.0854 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4601 -DE/DX = 0.0 ! ! R22 R(18,30) 1.0881 -DE/DX = 0.0 ! ! R23 R(19,20) 1.406 -DE/DX = 0.0 ! ! R24 R(19,24) 1.4089 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3881 -DE/DX = 0.0 ! ! R26 R(20,29) 1.0793 -DE/DX = 0.0 ! ! R27 R(21,22) 1.392 -DE/DX = 0.0 ! ! R28 R(21,28) 1.0837 -DE/DX = 0.0 ! ! R29 R(22,23) 1.392 -DE/DX = 0.0 ! ! R30 R(22,27) 1.0837 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3857 -DE/DX = 0.0 ! ! R32 R(23,26) 1.0835 -DE/DX = 0.0 ! ! R33 R(24,25) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,17) 114.2162 -DE/DX = 0.0 ! ! A2 A(2,1,32) 120.9129 -DE/DX = 0.0 ! ! A3 A(17,1,32) 124.871 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9914 -DE/DX = 0.0 ! ! A5 A(1,2,16) 117.5524 -DE/DX = 0.0 ! ! A6 A(3,2,16) 121.4562 -DE/DX = 0.0 ! ! A7 A(2,3,4) 128.0491 -DE/DX = 0.0 ! ! A8 A(2,3,15) 115.9735 -DE/DX = 0.0 ! ! A9 A(4,3,15) 115.9774 -DE/DX = 0.0 ! ! A10 A(3,4,5) 123.3703 -DE/DX = 0.0 ! ! A11 A(3,4,9) 118.5732 -DE/DX = 0.0 ! ! A12 A(5,4,9) 118.0564 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8053 -DE/DX = 0.0 ! ! A14 A(4,5,14) 119.9485 -DE/DX = 0.0 ! ! A15 A(6,5,14) 119.2461 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.3473 -DE/DX = 0.0 ! ! A17 A(5,6,13) 119.7362 -DE/DX = 0.0 ! ! A18 A(7,6,13) 119.9164 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.6561 -DE/DX = 0.0 ! ! A20 A(6,7,12) 120.1082 -DE/DX = 0.0 ! ! A21 A(8,7,12) 120.2357 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.9716 -DE/DX = 0.0 ! ! A23 A(7,8,11) 120.1599 -DE/DX = 0.0 ! ! A24 A(9,8,11) 119.8685 -DE/DX = 0.0 ! ! A25 A(4,9,8) 121.1632 -DE/DX = 0.0 ! ! A26 A(4,9,10) 118.9896 -DE/DX = 0.0 ! ! A27 A(8,9,10) 119.8472 -DE/DX = 0.0 ! ! A28 A(1,17,18) 132.7681 -DE/DX = 0.0 ! ! A29 A(1,17,31) 113.0548 -DE/DX = 0.0 ! ! A30 A(18,17,31) 114.1771 -DE/DX = 0.0 ! ! A31 A(17,18,19) 136.3099 -DE/DX = 0.0 ! ! A32 A(17,18,30) 112.6117 -DE/DX = 0.0 ! ! A33 A(19,18,30) 111.0784 -DE/DX = 0.0 ! ! A34 A(18,19,20) 125.9702 -DE/DX = 0.0 ! ! A35 A(18,19,24) 116.0877 -DE/DX = 0.0 ! ! A36 A(20,19,24) 117.9421 -DE/DX = 0.0 ! ! A37 A(19,20,21) 120.3316 -DE/DX = 0.0 ! ! A38 A(19,20,29) 118.914 -DE/DX = 0.0 ! ! A39 A(21,20,29) 120.7544 -DE/DX = 0.0 ! ! A40 A(20,21,22) 120.8627 -DE/DX = 0.0 ! ! A41 A(20,21,28) 119.2782 -DE/DX = 0.0 ! ! A42 A(22,21,28) 119.8591 -DE/DX = 0.0 ! ! A43 A(21,22,23) 119.6233 -DE/DX = 0.0 ! ! A44 A(21,22,27) 120.2351 -DE/DX = 0.0 ! ! A45 A(23,22,27) 120.1416 -DE/DX = 0.0 ! ! A46 A(22,23,24) 119.7481 -DE/DX = 0.0 ! ! A47 A(22,23,26) 120.295 -DE/DX = 0.0 ! ! A48 A(24,23,26) 119.9569 -DE/DX = 0.0 ! ! A49 A(19,24,23) 121.4922 -DE/DX = 0.0 ! ! A50 A(19,24,25) 119.08 -DE/DX = 0.0 ! ! A51 A(23,24,25) 119.4279 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 0.0 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,17,18) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,17,31) 0.0 -DE/DX = 0.0 ! ! D7 D(32,1,17,18) 0.0 -DE/DX = 0.0 ! ! D8 D(32,1,17,31) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(15,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D21 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D22 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D23 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D28 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D30 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D32 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D35 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D36 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D39 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D40 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! ! D41 D(1,17,18,19) 0.0 -DE/DX = 0.0 ! ! D42 D(1,17,18,30) 180.0 -DE/DX = 0.0 ! ! D43 D(31,17,18,19) 180.0 -DE/DX = 0.0 ! ! D44 D(31,17,18,30) 0.0 -DE/DX = 0.0 ! ! D45 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D46 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D47 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D48 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D49 D(18,19,20,21) 180.0 -DE/DX = 0.0 ! ! D50 D(18,19,20,29) 0.0 -DE/DX = 0.0 ! ! D51 D(24,19,20,21) 0.0 -DE/DX = 0.0 ! ! D52 D(24,19,20,29) 180.0 -DE/DX = 0.0 ! ! D53 D(18,19,24,23) 180.0 -DE/DX = 0.0 ! ! D54 D(18,19,24,25) 0.0 -DE/DX = 0.0 ! ! D55 D(20,19,24,23) 0.0 -DE/DX = 0.0 ! ! D56 D(20,19,24,25) 180.0 -DE/DX = 0.0 ! ! D57 D(19,20,21,22) 0.0 -DE/DX = 0.0 ! ! D58 D(19,20,21,28) 180.0 -DE/DX = 0.0 ! ! D59 D(29,20,21,22) 180.0 -DE/DX = 0.0 ! ! D60 D(29,20,21,28) 0.0 -DE/DX = 0.0 ! ! D61 D(20,21,22,23) 0.0 -DE/DX = 0.0 ! ! D62 D(20,21,22,27) 180.0 -DE/DX = 0.0 ! ! D63 D(28,21,22,23) 180.0 -DE/DX = 0.0 ! ! D64 D(28,21,22,27) 0.0 -DE/DX = 0.0 ! ! D65 D(21,22,23,24) 0.0 -DE/DX = 0.0 ! ! D66 D(21,22,23,26) 180.0 -DE/DX = 0.0 ! ! D67 D(27,22,23,24) 180.0 -DE/DX = 0.0 ! ! D68 D(27,22,23,26) 0.0 -DE/DX = 0.0 ! ! D69 D(22,23,24,19) 0.0 -DE/DX = 0.0 ! ! D70 D(22,23,24,25) 180.0 -DE/DX = 0.0 ! ! D71 D(26,23,24,19) 180.0 -DE/DX = 0.0 ! ! D72 D(26,23,24,25) 0.0 -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 0.838120D+00 0.213029D+01 0.710588D+01 x -0.610404D+00 -0.155149D+01 -0.517522D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.574328D+00 0.145980D+01 0.486935D+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 0.254227D+03 0.376725D+02 0.419163D+02 aniso 0.307532D+03 0.455716D+02 0.507052D+02 xx 0.216982D+03 0.321534D+02 0.357755D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108797D+03 0.161220D+02 0.179382D+02 zx 0.597653D+02 0.885630D+01 0.985396D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.436901D+03 0.647421D+02 0.720353D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000001 0.00000000 6 2.04549106 -0.00000001 1.92459872 6 4.48579595 -0.00000001 1.23576166 6 6.71213533 -0.00000001 2.86373489 6 6.58259053 -0.00000001 5.51463393 6 8.76323335 -0.00000002 6.96356642 6 11.13090725 -0.00000002 5.80622984 6 11.29615996 -0.00000002 3.18433965 6 9.10936662 -0.00000002 1.73270235 1 9.24269964 -0.00000002 -0.31171434 1 13.12756209 -0.00000002 2.26908652 1 12.83137080 -0.00000002 6.94642537 1 8.62516019 -0.00000002 9.00655627 1 4.76179986 -0.00000001 6.44846765 1 4.84968653 -0.00000001 -0.78599982 1 1.49137535 -0.00000001 3.89601803 6 -2.57696276 -0.00000001 1.06861916 6 -4.90284466 -0.00000001 -0.00171674 6 -5.91870903 -0.00000001 -2.56711318 6 -4.49408300 -0.00000001 -4.80998324 6 -5.69500864 -0.00000001 -7.14216743 6 -8.32034787 -0.00000001 -7.30816307 6 -9.76227549 -0.00000001 -5.10807043 6 -8.57302869 -0.00000001 -2.77518183 1 -9.70604002 -0.00000001 -1.06740058 1 -11.80700279 -0.00000001 -5.21328895 1 -9.23790796 -0.00000001 -9.13910379 1 -4.56538695 -0.00000001 -8.85033200 1 -2.45826656 -0.00000001 -4.68525122 1 -6.41448883 -0.00000001 1.39215592 1 -2.59607611 -0.00000001 3.11964665 8 0.49601868 -0.00000001 -2.26658093 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.838120D+00 0.213029D+01 0.710588D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.838120D+00 0.213029D+01 0.710588D+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 0.254227D+03 0.376725D+02 0.419163D+02 aniso 0.307532D+03 0.455716D+02 0.507052D+02 xx 0.393287D+03 0.582791D+02 0.648442D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108797D+03 0.161220D+02 0.179382D+02 zx 0.106120D+03 0.157253D+02 0.174968D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.260596D+03 0.386164D+02 0.429666D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C17H14O1\BESSELMAN\25-D ec-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C17H14O cis,trans-dibenzylacetone\\0,1\C,0.,-0.0000000 067,0.\C,0.,-0.0000000026,1.486235804\C,1.1503875015,-0.0000000025,2.1 76942414\C,1.3302867387,0.0000000013,3.625314155\C,0.2616533986,0.0000 000054,4.5366631528\C,0.4939844086,0.0000000088,5.9024992244\C,1.79859 41704,0.0000000082,6.3953253596\C,2.868995981,0.0000000042,5.508257459 8\C,2.6354770895,0.0000000008,4.1390701561\H,3.4717455993,-0.000000002 4,3.4491052725\H,3.8858424835,0.0000000037,5.8821891547\H,1.9757887133 ,0.0000000109,7.4641451907\H,-0.3434530793,0.000000012,6.590119846\H,- 0.7585061175,0.0000000059,4.1735588583\H,2.0615300404,-0.0000000054,1. 5840497903\H,-0.9607205633,0.0000000002,1.9875603838\C,-1.3463108823,- 0.0000000064,-0.6056570681\C,-1.7772201156,-0.0000000093,-1.8901806994 \C,-1.1568906389,-0.0000000139,-3.2119656575\C,0.2241137669,-0.0000000 167,-3.4762293844\C,0.6874557776,-0.000000021,-4.7847690157\C,-0.20057 64898,-0.0000000226,-5.8567694902\C,-1.5713684037,-0.0000000199,-5.614 6858608\C,-2.0392169076,-0.0000000156,-4.3103918203\H,-3.108251835,-0. 0000000135,-4.1277749189\H,-2.27228126,-0.0000000211,-6.4408791285\H,0 .1723408216,-0.000000026,-6.8743377788\H,1.755409277,-0.0000000231,-4. 9688312863\H,0.9142748333,-0.0000000154,-2.6463943262\H,-2.8625753372, -0.0000000079,-1.9673193525\H,-2.1437085779,-0.0000000032,0.1307253374 \O,1.0534086693,-0.0000000101,-0.6307474425\\Version=ES64L-G16RevC.01\ State=1-A'\HF=-731.6447574\RMSD=3.167e-09\RMSF=4.037e-06\ZeroPoint=0.2 575122\Thermal=0.2727688\ETot=-731.3719886\HTot=-731.3710444\GTot=-731 .4332525\Dipole=-0.6104038,0.,0.5743278\DipoleDeriv=1.08066,0.,1.12080 91,0.,0.2142593,0.,0.6403194,0.,2.840868,-0.2798415,0.,-1.1128247,0.,- 0.1789185,0.,-0.4976321,0.,-1.5920149,0.2912936,0.,0.6196204,0.,-0.063 237,0.,0.2842971,0.,1.0735873,-0.0159395,0.,0.0437585,0.,-0.0077436,0. ,-0.0483354,0.,-0.334967,-0.0269223,0.,-0.1276615,0.,-0.0914038,0.,0.0 653944,0.,0.0127803,-0.0146481,0.,-0.2664876,0.,-0.1303257,0.,-0.14708 49,0.,-0.0705918,0.0137562,0.,0.0356946,0.,-0.1216783,0.,-0.0366624,0. ,-0.0633378,0.1249069,0.,0.1846629,0.,-0.1320767,0.,0.0921148,0.,-0.12 41448,0.0552912,0.,0.1254252,0.,-0.1081552,0.,-0.1179249,0.,-0.0039145 ,-0.0023874,0.,0.0667643,0.,0.1289575,0.,0.0901935,0.,0.0136989,-0.080 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DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 9 hours 9 minutes 3.7 seconds. Elapsed time: 0 days 0 hours 45 minutes 48.0 seconds. File lengths (MBytes): RWF= 817 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 17:19:17 2021.