Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316710/Gau-28249.inp" -scrdir="/scratch/webmo-1704971/316710/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28251. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solven t=Water) freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ------------------------------- C11H16OBr(-1) TS 2 search (H2O) ------------------------------- Symbolic Z-matrix: Charge = -1 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 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 H 9 B9 6 A8 7 D7 0 H 9 B10 6 A9 7 D8 0 H 9 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 C 8 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 H 20 B20 19 A19 1 D18 0 H 20 B21 19 A20 21 D19 0 H 20 B22 19 A21 21 D20 0 C 19 B23 20 A22 21 D21 0 H 24 B24 19 A23 20 D22 0 H 24 B25 19 A24 20 D23 0 H 24 B26 19 A25 20 D24 0 H 19 B27 20 A26 21 D25 0 Br 19 B28 2 A27 3 D26 0 Variables: B1 1.50692 B2 1.39349 B3 1.39348 B4 1.39565 B5 1.39092 B6 1.43169 B7 1.30225 B8 1.5053 B9 1.09446 B10 1.09439 B11 1.092 B12 1.08669 B13 1.08393 B14 1.08666 B15 1.09477 B16 1.09349 B17 1.09208 B18 2.38926 B19 1.48593 B20 1.09369 B21 1.08831 B22 1.09067 B23 1.48315 B24 1.09053 B25 1.08815 B26 1.0972 B27 1.07144 B28 2.6394 A1 120.76758 A2 121.60618 A3 118.86928 A4 121.59972 A5 120.03465 A6 120.92126 A7 118.94784 A8 111.74175 A9 111.41585 A10 111.05191 A11 118.93761 A12 120.58181 A13 119.48861 A14 111.36116 A15 112.02097 A16 110.92109 A17 116.79599 A18 78.79854 A19 107.22913 A20 111.98837 A21 111.27763 A22 120.86121 A23 111.3841 A24 112.00374 A25 108.22121 A26 119.18558 A27 162.419 D1 -178.82544 D2 0.29341 D3 -0.05808 D4 -0.589 D5 -179.24269 D6 -179.96442 D7 -62.15787 D8 56.36777 D9 177.23275 D10 -179.78515 D11 -179.76117 D12 -179.75132 D13 121.35371 D14 -120.01627 D15 0.72325 D16 102.60524 D17 -159.88267 D18 12.49733 D19 118.68166 D20 -118.24651 D21 74.71813 D22 39.22319 D23 162.4386 D24 -78.9888 D25 -94.65011 D26 -3.99756 Add virtual bond connecting atoms C19 and O8 Dist= 4.52D+00. Add virtual bond connecting atoms H21 and O8 Dist= 4.57D+00. Add virtual bond connecting atoms H28 and O8 Dist= 4.30D+00. Add virtual bond connecting atoms Br29 and C19 Dist= 4.99D+00. Add virtual bond connecting atoms Br29 and H28 Dist= 5.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5069 estimate D2E/DX2 ! ! R2 R(1,16) 1.0948 estimate D2E/DX2 ! ! R3 R(1,17) 1.0935 estimate D2E/DX2 ! ! R4 R(1,18) 1.0921 estimate D2E/DX2 ! ! R5 R(2,3) 1.3935 estimate D2E/DX2 ! ! R6 R(2,7) 1.4317 estimate D2E/DX2 ! ! R7 R(3,4) 1.3935 estimate D2E/DX2 ! ! R8 R(3,15) 1.0867 estimate D2E/DX2 ! ! R9 R(4,5) 1.3957 estimate D2E/DX2 ! ! R10 R(4,14) 1.0839 estimate D2E/DX2 ! ! R11 R(5,6) 1.3909 estimate D2E/DX2 ! ! R12 R(5,13) 1.0867 estimate D2E/DX2 ! ! R13 R(6,7) 1.4321 estimate D2E/DX2 ! ! R14 R(6,9) 1.5053 estimate D2E/DX2 ! ! R15 R(7,8) 1.3022 estimate D2E/DX2 ! ! R16 R(8,19) 2.3893 estimate D2E/DX2 ! ! R17 R(8,21) 2.4188 estimate D2E/DX2 ! ! R18 R(8,28) 2.2761 estimate D2E/DX2 ! ! R19 R(9,10) 1.0945 estimate D2E/DX2 ! ! R20 R(9,11) 1.0944 estimate D2E/DX2 ! ! R21 R(9,12) 1.092 estimate D2E/DX2 ! ! R22 R(19,20) 1.4859 estimate D2E/DX2 ! ! R23 R(19,24) 1.4831 estimate D2E/DX2 ! ! R24 R(19,28) 1.0714 estimate D2E/DX2 ! ! R25 R(19,29) 2.6394 estimate D2E/DX2 ! ! R26 R(20,21) 1.0937 estimate D2E/DX2 ! ! R27 R(20,22) 1.0883 estimate D2E/DX2 ! ! R28 R(20,23) 1.0907 estimate D2E/DX2 ! ! R29 R(24,25) 1.0905 estimate D2E/DX2 ! ! R30 R(24,26) 1.0882 estimate D2E/DX2 ! ! R31 R(24,27) 1.0972 estimate D2E/DX2 ! ! R32 R(28,29) 2.7141 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.3612 estimate D2E/DX2 ! ! A2 A(2,1,17) 112.021 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.9211 estimate D2E/DX2 ! ! A4 A(16,1,17) 106.0877 estimate D2E/DX2 ! ! A5 A(16,1,18) 108.2492 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.9822 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7676 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.1746 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0347 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.6062 estimate D2E/DX2 ! ! A11 A(2,3,15) 118.9052 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.4886 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.8693 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.5818 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.5489 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.5997 estimate D2E/DX2 ! ! A17 A(4,5,13) 119.4626 estimate D2E/DX2 ! ! A18 A(6,5,13) 118.9376 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1004 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.9503 estimate D2E/DX2 ! ! A21 A(7,6,9) 118.9478 estimate D2E/DX2 ! ! A22 A(2,7,6) 117.7869 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.9213 estimate D2E/DX2 ! ! A24 A(6,7,8) 121.2917 estimate D2E/DX2 ! ! A25 A(7,8,19) 118.4847 estimate D2E/DX2 ! ! A26 A(7,8,21) 133.3994 estimate D2E/DX2 ! ! A27 A(7,8,28) 120.2495 estimate D2E/DX2 ! ! A28 A(19,8,21) 51.5189 estimate D2E/DX2 ! ! A29 A(21,8,28) 71.6493 estimate D2E/DX2 ! ! A30 A(6,9,10) 111.7417 estimate D2E/DX2 ! ! A31 A(6,9,11) 111.4159 estimate D2E/DX2 ! ! A32 A(6,9,12) 111.0519 estimate D2E/DX2 ! ! A33 A(10,9,11) 106.1229 estimate D2E/DX2 ! ! A34 A(10,9,12) 107.9587 estimate D2E/DX2 ! ! A35 A(11,9,12) 108.3341 estimate D2E/DX2 ! ! A36 A(8,19,20) 91.8209 estimate D2E/DX2 ! ! A37 A(8,19,24) 97.8863 estimate D2E/DX2 ! ! A38 A(8,19,29) 153.0364 estimate D2E/DX2 ! ! A39 A(20,19,24) 120.8612 estimate D2E/DX2 ! ! A40 A(20,19,28) 119.1856 estimate D2E/DX2 ! ! A41 A(20,19,29) 98.1664 estimate D2E/DX2 ! ! A42 A(24,19,28) 119.106 estimate D2E/DX2 ! ! A43 A(24,19,29) 98.2989 estimate D2E/DX2 ! ! A44 A(19,20,21) 107.2291 estimate D2E/DX2 ! ! A45 A(19,20,22) 111.9884 estimate D2E/DX2 ! ! A46 A(19,20,23) 111.2776 estimate D2E/DX2 ! ! A47 A(21,20,22) 108.3102 estimate D2E/DX2 ! ! A48 A(21,20,23) 108.2842 estimate D2E/DX2 ! ! A49 A(22,20,23) 109.611 estimate D2E/DX2 ! ! A50 A(8,21,20) 101.9515 estimate D2E/DX2 ! ! A51 A(19,24,25) 111.3841 estimate D2E/DX2 ! ! A52 A(19,24,26) 112.0037 estimate D2E/DX2 ! ! A53 A(19,24,27) 108.2212 estimate D2E/DX2 ! ! A54 A(25,24,26) 109.6523 estimate D2E/DX2 ! ! A55 A(25,24,27) 107.7044 estimate D2E/DX2 ! ! A56 A(26,24,27) 107.7008 estimate D2E/DX2 ! ! A57 A(8,28,29) 156.9548 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 121.3537 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -56.8977 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -120.0163 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 61.7323 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 0.7232 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -177.5282 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.8254 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 1.219 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.589 estimate D2E/DX2 ! ! D10 D(7,2,3,15) 179.4555 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 178.8952 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.9782 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.6307 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.2427 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.2934 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.7612 estimate D2E/DX2 ! ! D17 D(15,3,4,5) -179.7513 estimate D2E/DX2 ! ! D18 D(15,3,4,14) 0.1941 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0581 estimate D2E/DX2 ! ! D20 D(3,4,5,13) 179.851 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 179.9965 estimate D2E/DX2 ! ! D22 D(14,4,5,13) -0.0944 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.1244 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.6757 estimate D2E/DX2 ! ! D25 D(13,5,6,7) -179.7851 estimate D2E/DX2 ! ! D26 D(13,5,6,9) -0.2339 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.4042 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.4687 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.9644 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.0915 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 118.2858 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -123.1885 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -2.3236 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -62.1579 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 56.3678 estimate D2E/DX2 ! ! D36 D(7,6,9,12) 177.2327 estimate D2E/DX2 ! ! D37 D(2,7,8,19) -95.3547 estimate D2E/DX2 ! ! D38 D(2,7,8,21) -32.8231 estimate D2E/DX2 ! ! D39 D(2,7,8,28) -125.6812 estimate D2E/DX2 ! ! D40 D(6,7,8,19) 84.7764 estimate D2E/DX2 ! ! D41 D(6,7,8,21) 147.308 estimate D2E/DX2 ! ! D42 D(6,7,8,28) 54.4499 estimate D2E/DX2 ! ! D43 D(7,8,19,20) 138.3454 estimate D2E/DX2 ! ! D44 D(7,8,19,24) 16.8438 estimate D2E/DX2 ! ! D45 D(7,8,19,29) -109.5728 estimate D2E/DX2 ! ! D46 D(21,8,19,20) 13.7852 estimate D2E/DX2 ! ! D47 D(21,8,19,24) -107.7164 estimate D2E/DX2 ! ! D48 D(21,8,19,29) 125.867 estimate D2E/DX2 ! ! D49 D(7,8,21,20) -114.2951 estimate D2E/DX2 ! ! D50 D(19,8,21,20) -19.3141 estimate D2E/DX2 ! ! D51 D(28,8,21,20) 0.3388 estimate D2E/DX2 ! ! D52 D(7,8,28,29) 103.1654 estimate D2E/DX2 ! ! D53 D(21,8,28,29) -26.967 estimate D2E/DX2 ! ! D54 D(8,19,20,21) -25.5886 estimate D2E/DX2 ! ! D55 D(8,19,20,22) 93.0931 estimate D2E/DX2 ! ! D56 D(8,19,20,23) -143.8351 estimate D2E/DX2 ! ! D57 D(24,19,20,21) 74.7181 estimate D2E/DX2 ! ! D58 D(24,19,20,22) -166.6002 estimate D2E/DX2 ! ! D59 D(24,19,20,23) -43.5284 estimate D2E/DX2 ! ! D60 D(28,19,20,21) -94.6501 estimate D2E/DX2 ! ! D61 D(28,19,20,22) 24.0316 estimate D2E/DX2 ! ! D62 D(28,19,20,23) 147.1034 estimate D2E/DX2 ! ! D63 D(29,19,20,21) 179.5285 estimate D2E/DX2 ! ! D64 D(29,19,20,22) -61.7898 estimate D2E/DX2 ! ! D65 D(29,19,20,23) 61.282 estimate D2E/DX2 ! ! D66 D(8,19,24,25) 136.1236 estimate D2E/DX2 ! ! D67 D(8,19,24,26) -100.661 estimate D2E/DX2 ! ! D68 D(8,19,24,27) 17.9116 estimate D2E/DX2 ! ! D69 D(20,19,24,25) 39.2232 estimate D2E/DX2 ! ! D70 D(20,19,24,26) 162.4386 estimate D2E/DX2 ! ! D71 D(20,19,24,27) -78.9888 estimate D2E/DX2 ! ! D72 D(28,19,24,25) -151.4003 estimate D2E/DX2 ! ! D73 D(28,19,24,26) -28.1849 estimate D2E/DX2 ! ! D74 D(28,19,24,27) 90.3878 estimate D2E/DX2 ! ! D75 D(29,19,24,25) -65.5145 estimate D2E/DX2 ! ! D76 D(29,19,24,26) 57.7009 estimate D2E/DX2 ! ! D77 D(29,19,24,27) 176.2735 estimate D2E/DX2 ! ! D78 D(29,19,28,8) 176.227 estimate D2E/DX2 ! ! D79 D(19,20,21,8) 25.8407 estimate D2E/DX2 ! ! D80 D(22,20,21,8) -95.1925 estimate D2E/DX2 ! ! D81 D(23,20,21,8) 146.013 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= 174 maximum allowed number of steps= 174. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.506920 3 6 0 1.197354 0.000000 2.219768 4 6 0 1.217876 -0.024327 3.612889 5 6 0 0.005877 -0.055478 4.304214 6 6 0 -1.214183 -0.061506 3.636327 7 6 0 -1.249482 -0.038144 2.204832 8 8 0 -2.378327 -0.053524 1.555739 9 6 0 -2.512745 -0.102555 4.396583 10 1 0 -3.121937 0.786658 4.206776 11 1 0 -3.124174 -0.959412 4.097169 12 1 0 -2.335683 -0.166058 5.472262 13 1 0 0.010667 -0.077086 5.390681 14 1 0 2.158959 -0.020041 4.150716 15 1 0 2.135200 0.020238 1.671258 16 1 0 -0.530498 -0.870676 -0.398765 17 1 0 -0.507106 0.877758 -0.409998 18 1 0 1.020005 -0.012876 -0.389963 19 6 0 -3.510103 2.018434 1.188807 20 6 0 -3.854172 1.637966 -0.205775 21 1 0 -3.104460 0.914533 -0.538541 22 1 0 -4.834121 1.168960 -0.270226 23 1 0 -3.816675 2.500623 -0.872092 24 6 0 -2.370946 2.925315 1.470974 25 1 0 -2.309510 3.727502 0.734777 26 1 0 -2.426053 3.350060 2.471292 27 1 0 -1.443930 2.341894 1.406878 28 1 0 -3.978931 1.501944 2.002085 29 35 0 -5.473671 3.732340 1.605151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506920 0.000000 3 C 2.522108 1.393488 0.000000 4 C 3.812713 2.432883 1.393485 0.000000 5 C 4.304575 2.797850 2.401584 1.395651 0.000000 6 C 3.834175 2.452019 2.797487 2.432457 1.390920 7 C 2.534550 1.431692 2.447179 2.840893 2.446147 8 O 2.842468 2.379430 3.637209 4.143114 3.638481 9 C 5.065012 3.830738 4.302775 3.812850 2.520755 10 H 5.297385 4.201731 4.819056 4.454703 3.240665 11 H 5.240966 4.170170 4.808400 4.467920 3.264534 12 H 5.952197 4.605098 4.805064 4.013121 2.619059 13 H 5.391243 3.884540 3.386570 2.149577 1.086693 14 H 4.678669 3.413380 2.157231 1.083934 2.158837 15 H 2.711566 2.141610 1.086659 2.147883 3.387064 16 H 1.094769 2.161282 3.255805 4.457184 4.803150 17 H 1.093487 2.168454 3.254430 4.469110 4.832999 18 H 1.092084 2.153774 2.615782 4.007757 4.802662 19 C 4.219972 4.061538 5.224663 5.692349 5.135074 20 C 4.192841 4.524478 5.838159 6.562857 6.173146 21 H 3.280864 3.828570 5.191362 6.066170 5.836727 22 H 4.980785 5.281424 6.629120 7.288977 6.771287 23 H 4.645500 5.145855 6.399469 7.199801 6.923850 24 C 4.042600 3.765653 4.674497 5.115450 4.749912 25 H 4.446122 4.452450 5.328936 5.899339 5.693227 26 H 4.818290 4.247193 4.941178 5.095876 4.568542 27 H 3.090098 2.753073 3.622380 4.189356 4.030371 28 H 4.700646 4.281695 5.394177 5.650752 4.858401 29 Br 6.816741 6.625790 7.668813 7.932236 7.187348 6 7 8 9 10 6 C 0.000000 7 C 1.432121 0.000000 8 O 2.384143 1.302247 0.000000 9 C 1.505303 2.530564 2.844445 0.000000 10 H 2.164329 2.862545 2.878690 1.094460 0.000000 11 H 2.160249 2.818536 2.799247 1.094394 1.749508 12 H 2.153916 3.445620 3.918372 1.092003 1.768423 13 H 2.139687 3.426241 4.518255 2.712284 3.458453 14 H 3.412390 3.924827 5.227044 4.678897 5.342450 15 H 3.884140 3.426978 4.515607 5.389421 5.886742 16 H 4.171827 2.826440 2.811102 5.245443 5.538350 17 H 4.213659 2.868333 2.869299 5.299700 5.306623 18 H 4.604886 3.447343 3.916129 5.949738 6.238986 19 C 3.948133 3.220594 2.389261 3.972801 3.282694 20 C 4.961803 3.924892 2.853452 5.100053 4.553185 21 H 4.685650 3.445958 2.418762 5.073464 4.747071 22 H 5.466183 4.520248 3.295382 5.365132 4.808458 23 H 5.802009 4.743762 3.806163 6.019610 5.405112 24 C 3.866258 3.252432 2.980054 4.212753 3.552809 25 H 4.896459 4.179091 3.869738 5.302778 4.622052 26 H 3.803251 3.596560 3.524897 3.954088 3.172883 27 H 3.286268 2.517761 2.575517 4.006998 3.615784 28 H 3.571968 3.140520 2.276102 3.233843 2.471180 29 Br 6.054931 5.693851 4.890437 5.591565 4.579973 11 12 13 14 15 11 H 0.000000 12 H 1.772571 0.000000 13 H 3.504126 2.349453 0.000000 14 H 5.366263 4.687176 2.481114 0.000000 15 H 5.874161 5.871212 4.284532 2.479899 0.000000 16 H 5.191189 6.182567 5.868588 5.352993 3.490654 17 H 5.526191 6.247738 5.901499 5.358550 3.471130 18 H 6.180979 6.756463 5.868452 4.681350 2.343798 19 C 4.180320 4.949672 5.868796 6.713162 6.007910 20 C 5.078838 6.148205 7.014179 7.608268 6.481733 21 H 5.000186 6.155359 6.770745 7.110987 5.756475 22 H 5.150536 6.403174 7.554500 8.358326 7.325323 23 H 6.094666 7.039557 7.779168 8.203082 6.931504 24 C 4.749248 5.056495 5.481842 6.031266 5.365159 25 H 5.825505 6.132231 6.444808 6.758693 5.863126 26 H 4.658583 4.623535 5.119157 5.932991 5.703752 27 H 4.578155 4.859259 4.882418 5.107660 4.274359 28 H 3.343390 4.186242 5.467432 6.678828 6.299801 29 Br 5.808858 6.324479 7.675932 8.877912 8.466345 16 17 18 19 20 16 H 0.000000 17 H 1.748627 0.000000 18 H 1.771993 1.767964 0.000000 19 C 4.443578 3.588218 5.209665 0.000000 20 C 4.168613 3.438382 5.149447 1.485934 0.000000 21 H 3.135569 2.600793 4.230056 2.089707 1.093689 22 H 4.764222 4.339055 5.973430 2.145556 1.088311 23 H 4.731665 3.714898 5.472074 2.138644 1.090670 24 C 4.614403 3.347304 4.857427 1.483148 2.582385 25 H 5.058957 3.560929 5.132362 2.137399 2.763472 26 H 5.444719 4.253994 5.601021 2.143165 3.483888 27 H 3.796750 2.514433 3.852863 2.102677 2.984197 28 H 4.825464 4.273327 5.745079 1.071440 2.215562 29 Br 7.045453 6.072581 7.757252 2.639397 3.207590 21 22 23 24 25 21 H 0.000000 22 H 1.768744 0.000000 23 H 1.770364 1.780665 0.000000 24 C 2.935887 3.490529 2.785759 0.000000 25 H 3.188428 3.732269 2.521667 1.090533 0.000000 26 H 3.930791 4.251107 3.719353 1.088155 1.780878 27 H 2.929056 3.960032 3.293754 1.097200 1.766595 28 H 2.750369 2.450638 3.047061 2.212166 3.057146 29 Br 4.260119 3.239905 3.224825 3.208769 3.281690 26 27 28 29 26 H 0.000000 27 H 1.764636 0.000000 28 H 2.459088 2.736059 0.000000 29 Br 3.191288 4.267490 2.714125 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430448 2.485970 0.145407 2 6 0 -2.732301 1.021769 -0.043823 3 6 0 -3.847758 0.612147 -0.771679 4 6 0 -4.156811 -0.736514 -0.937206 5 6 0 -3.327790 -1.694571 -0.351807 6 6 0 -2.206195 -1.333974 0.387552 7 6 0 -1.877980 0.048485 0.566583 8 8 0 -0.839371 0.412426 1.262777 9 6 0 -1.326084 -2.379422 1.018725 10 1 0 -0.306171 -2.343242 0.623363 11 1 0 -1.238712 -2.228922 2.099194 12 1 0 -1.720170 -3.382452 0.842382 13 1 0 -3.561147 -2.749003 -0.472714 14 1 0 -5.026681 -1.036671 -1.510045 15 1 0 -4.488656 1.366689 -1.219723 16 1 0 -2.396488 2.752200 1.206768 17 1 0 -1.455632 2.760284 -0.267145 18 1 0 -3.187983 3.106038 -0.338642 19 6 0 1.288324 0.491531 0.178699 20 6 0 1.638797 1.767071 0.855579 21 1 0 0.700208 2.271071 1.102945 22 1 0 2.190893 1.600307 1.778510 23 1 0 2.214280 2.419237 0.197506 24 6 0 0.803107 0.482289 -1.222803 25 1 0 1.340022 1.208301 -1.834270 26 1 0 0.880129 -0.504728 -1.674407 27 1 0 -0.256648 0.766476 -1.220843 28 1 0 1.223387 -0.407039 0.758646 29 35 0 3.738720 -0.385333 -0.260717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0714842 0.2317920 0.2093964 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.7359649476 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.12D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15377088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1694 1367. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-13 for 1901 1887. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45997630 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0017 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74358 -62.39830 -56.21625 -56.21510 -56.21506 Alpha occ. eigenvalues -- -19.04971 -10.24886 -10.19336 -10.16924 -10.16690 Alpha occ. eigenvalues -- -10.15384 -10.15345 -10.15307 -10.15286 -10.15175 Alpha occ. eigenvalues -- -10.15172 -10.14792 -8.61663 -6.44183 -6.43820 Alpha occ. eigenvalues -- -6.43807 -2.55308 -2.55211 -2.55201 -2.54912 Alpha occ. eigenvalues -- -2.54911 -0.95939 -0.82797 -0.80696 -0.76638 Alpha occ. eigenvalues -- -0.72821 -0.70641 -0.69198 -0.66569 -0.66048 Alpha occ. eigenvalues -- -0.58491 -0.56057 -0.55713 -0.47749 -0.47303 Alpha occ. eigenvalues -- -0.46347 -0.44849 -0.42609 -0.42129 -0.41337 Alpha occ. eigenvalues -- -0.40098 -0.39661 -0.39125 -0.38990 -0.38149 Alpha occ. eigenvalues -- -0.37350 -0.36499 -0.36113 -0.34273 -0.33134 Alpha occ. eigenvalues -- -0.32880 -0.30185 -0.26148 -0.24959 -0.24884 Alpha occ. eigenvalues -- -0.22972 -0.21973 -0.17938 Alpha virt. eigenvalues -- -0.07123 0.00070 0.00577 0.01215 0.01670 Alpha virt. eigenvalues -- 0.02128 0.02761 0.03038 0.03574 0.04344 Alpha virt. eigenvalues -- 0.04352 0.05111 0.05759 0.06046 0.06542 Alpha virt. eigenvalues -- 0.06718 0.07150 0.07480 0.07779 0.08653 Alpha virt. eigenvalues -- 0.09000 0.09404 0.09931 0.10107 0.10497 Alpha virt. eigenvalues -- 0.11268 0.11640 0.12383 0.12651 0.13358 Alpha virt. eigenvalues -- 0.13838 0.14369 0.14986 0.15371 0.15586 Alpha virt. eigenvalues -- 0.16031 0.16239 0.16743 0.17349 0.17835 Alpha virt. eigenvalues -- 0.18112 0.19005 0.19787 0.20378 0.20624 Alpha virt. eigenvalues -- 0.20776 0.20876 0.21554 0.21829 0.22241 Alpha virt. eigenvalues -- 0.22612 0.22708 0.23088 0.23907 0.24377 Alpha virt. eigenvalues -- 0.24639 0.24851 0.25308 0.25788 0.26348 Alpha virt. eigenvalues -- 0.26825 0.27302 0.27832 0.28471 0.28897 Alpha virt. eigenvalues -- 0.29761 0.30371 0.30830 0.31064 0.31923 Alpha virt. eigenvalues -- 0.32565 0.33288 0.33506 0.35236 0.36023 Alpha virt. eigenvalues -- 0.36441 0.37662 0.37856 0.38394 0.39098 Alpha virt. eigenvalues -- 0.39657 0.40466 0.40907 0.41430 0.42214 Alpha virt. eigenvalues -- 0.43071 0.43459 0.43953 0.45038 0.45166 Alpha virt. eigenvalues -- 0.47652 0.48338 0.49244 0.50530 0.51574 Alpha virt. eigenvalues -- 0.52157 0.52615 0.53010 0.53323 0.53957 Alpha virt. eigenvalues -- 0.54403 0.54702 0.54876 0.56067 0.56823 Alpha virt. eigenvalues -- 0.57799 0.57986 0.58499 0.59162 0.59977 Alpha virt. eigenvalues -- 0.60517 0.61605 0.62256 0.62726 0.63457 Alpha virt. eigenvalues -- 0.64394 0.64620 0.65603 0.66530 0.66876 Alpha virt. eigenvalues -- 0.67675 0.67984 0.68049 0.68966 0.69246 Alpha virt. eigenvalues -- 0.69895 0.70746 0.71030 0.71659 0.72523 Alpha virt. eigenvalues -- 0.72889 0.73395 0.74970 0.75066 0.75199 Alpha virt. eigenvalues -- 0.76821 0.77525 0.78080 0.79557 0.80793 Alpha virt. eigenvalues -- 0.81612 0.82293 0.83070 0.84092 0.84865 Alpha virt. eigenvalues -- 0.86076 0.86454 0.87777 0.88868 0.89770 Alpha virt. eigenvalues -- 0.91299 0.93589 0.94298 0.95300 0.95897 Alpha virt. eigenvalues -- 0.97776 1.00353 1.01006 1.02037 1.03331 Alpha virt. eigenvalues -- 1.04135 1.05296 1.07184 1.08052 1.09207 Alpha virt. eigenvalues -- 1.10449 1.11185 1.11786 1.14955 1.15192 Alpha virt. eigenvalues -- 1.16661 1.18188 1.19899 1.20856 1.21043 Alpha virt. eigenvalues -- 1.22158 1.22602 1.23889 1.26080 1.26399 Alpha virt. eigenvalues -- 1.29060 1.30046 1.30430 1.31124 1.31501 Alpha virt. eigenvalues -- 1.33475 1.33771 1.34975 1.35312 1.35942 Alpha virt. eigenvalues -- 1.36678 1.38201 1.38851 1.39738 1.39958 Alpha virt. eigenvalues -- 1.43659 1.44885 1.45431 1.46208 1.48554 Alpha virt. eigenvalues -- 1.49458 1.50500 1.53688 1.55456 1.55794 Alpha virt. eigenvalues -- 1.57609 1.61873 1.62243 1.66143 1.72332 Alpha virt. eigenvalues -- 1.73081 1.74675 1.75984 1.76753 1.77743 Alpha virt. eigenvalues -- 1.79089 1.81093 1.82150 1.82937 1.84738 Alpha virt. eigenvalues -- 1.87171 1.87999 1.89129 1.90659 1.91072 Alpha virt. eigenvalues -- 1.92913 1.94199 1.95078 1.98337 1.98666 Alpha virt. eigenvalues -- 1.99690 2.01140 2.01994 2.03133 2.06436 Alpha virt. eigenvalues -- 2.08009 2.08490 2.09674 2.10492 2.13395 Alpha virt. eigenvalues -- 2.16528 2.18685 2.22142 2.23221 2.23449 Alpha virt. eigenvalues -- 2.24187 2.24954 2.25902 2.27010 2.27497 Alpha virt. eigenvalues -- 2.30031 2.33958 2.34479 2.35029 2.36005 Alpha virt. eigenvalues -- 2.37454 2.38372 2.39020 2.40236 2.42510 Alpha virt. eigenvalues -- 2.43711 2.45477 2.46391 2.49961 2.53411 Alpha virt. eigenvalues -- 2.56318 2.57555 2.58535 2.66950 2.67406 Alpha virt. eigenvalues -- 2.68444 2.69513 2.70342 2.71700 2.72439 Alpha virt. eigenvalues -- 2.73290 2.73908 2.75112 2.78516 2.78957 Alpha virt. eigenvalues -- 2.79603 2.80166 2.83264 2.83938 2.86207 Alpha virt. eigenvalues -- 2.87977 2.89062 2.92803 2.94949 2.95302 Alpha virt. eigenvalues -- 2.96247 3.00521 3.05607 3.10397 3.11457 Alpha virt. eigenvalues -- 3.12319 3.14311 3.16770 3.17940 3.19113 Alpha virt. eigenvalues -- 3.20266 3.20560 3.21160 3.22583 3.23953 Alpha virt. eigenvalues -- 3.26625 3.27101 3.29651 3.30972 3.31640 Alpha virt. eigenvalues -- 3.32266 3.33938 3.36519 3.38760 3.39886 Alpha virt. eigenvalues -- 3.40644 3.43376 3.43783 3.46148 3.47889 Alpha virt. eigenvalues -- 3.48782 3.50697 3.51282 3.51991 3.53118 Alpha virt. eigenvalues -- 3.53756 3.54541 3.54781 3.56611 3.58566 Alpha virt. eigenvalues -- 3.60220 3.61182 3.62037 3.62544 3.62983 Alpha virt. eigenvalues -- 3.64414 3.65054 3.67088 3.68771 3.69786 Alpha virt. eigenvalues -- 3.70264 3.72721 3.74540 3.77279 3.77695 Alpha virt. eigenvalues -- 3.80486 3.83932 3.85188 3.87551 3.88331 Alpha virt. eigenvalues -- 3.92001 3.96193 3.96722 4.00602 4.07983 Alpha virt. eigenvalues -- 4.08547 4.14078 4.15232 4.20813 4.21649 Alpha virt. eigenvalues -- 4.22863 4.23342 4.24263 4.24473 4.28077 Alpha virt. eigenvalues -- 4.30968 4.37302 4.39307 4.42057 4.50966 Alpha virt. eigenvalues -- 4.62116 4.64709 4.68265 4.86805 4.88537 Alpha virt. eigenvalues -- 5.23239 5.29672 5.49237 6.05234 6.26628 Alpha virt. eigenvalues -- 6.27804 6.32373 6.34785 6.37834 6.81771 Alpha virt. eigenvalues -- 6.92659 7.05198 7.16262 7.35484 7.41514 Alpha virt. eigenvalues -- 7.62899 7.64247 7.73927 23.69224 23.80190 Alpha virt. eigenvalues -- 23.95234 23.97160 24.01271 24.06017 24.10112 Alpha virt. eigenvalues -- 24.13026 24.19832 24.20187 24.29141 48.06608 Alpha virt. eigenvalues -- 50.15940 289.84476 289.85778 289.952191020.87601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.944217 0.203423 -0.295821 -0.053660 0.200821 -0.683369 2 C 0.203423 8.598096 -1.018001 0.738608 -0.574939 0.803959 3 C -0.295821 -1.018001 7.753292 -0.304804 0.232305 -0.793076 4 C -0.053660 0.738608 -0.304804 6.091420 -0.388259 0.983999 5 C 0.200821 -0.574939 0.232305 -0.388259 7.614046 -1.425111 6 C -0.683369 0.803959 -0.793076 0.983999 -1.425111 9.958372 7 C 0.156632 -2.825396 0.455711 -1.237422 0.887449 -4.070738 8 O -0.125227 -0.087757 -0.026381 0.006175 -0.003104 -0.042155 9 C -0.136065 -0.464913 0.141442 -0.002717 -0.295594 0.539915 10 H -0.001627 0.036074 0.010903 -0.002864 -0.022051 -0.025266 11 H 0.002337 0.015053 -0.002128 -0.001826 -0.005797 -0.023159 12 H 0.000432 -0.006625 -0.004831 0.012738 -0.012196 -0.089243 13 H -0.002794 -0.031528 0.052159 -0.062328 0.401362 -0.066706 14 H 0.001112 0.017111 -0.073461 0.448869 -0.075136 0.021292 15 H 0.011927 -0.065877 0.393721 -0.062604 0.051907 -0.034317 16 H 0.427673 -0.061410 -0.039527 -0.002485 0.001286 0.020580 17 H 0.378563 0.020344 0.024754 0.000211 0.004276 0.027283 18 H 0.425197 -0.083701 -0.012388 0.012026 -0.005296 -0.005151 19 C -0.067482 0.099799 -0.008299 0.035472 -0.095588 0.398298 20 C 0.035690 0.005655 0.017573 -0.009552 0.011975 -0.154772 21 H 0.003767 -0.034219 -0.005758 -0.000194 0.001875 0.019886 22 H 0.000202 -0.003398 0.000135 -0.000072 0.000518 0.002136 23 H -0.001375 0.004369 0.000371 0.000122 -0.000424 -0.001897 24 C 0.012793 -0.072567 -0.008296 -0.009765 0.068117 -0.080673 25 H 0.000736 -0.005942 -0.004890 0.000681 0.000051 0.006140 26 H 0.000970 -0.004465 0.000398 -0.000348 0.001641 -0.002958 27 H -0.005408 0.062024 0.010776 0.001036 -0.003648 0.008754 28 H 0.002286 0.009752 -0.000655 0.000177 0.001442 0.006730 29 Br -0.000792 0.007840 0.001122 0.000439 0.001691 -0.004500 7 8 9 10 11 12 1 C 0.156632 -0.125227 -0.136065 -0.001627 0.002337 0.000432 2 C -2.825396 -0.087757 -0.464913 0.036074 0.015053 -0.006625 3 C 0.455711 -0.026381 0.141442 0.010903 -0.002128 -0.004831 4 C -1.237422 0.006175 -0.002717 -0.002864 -0.001826 0.012738 5 C 0.887449 -0.003104 -0.295594 -0.022051 -0.005797 -0.012196 6 C -4.070738 -0.042155 0.539915 -0.025266 -0.023159 -0.089243 7 C 13.265011 0.322308 -0.430407 -0.051651 -0.024493 0.039374 8 O 0.322308 8.828565 -0.088367 0.003142 -0.000190 0.000622 9 C -0.430407 -0.088367 5.946987 0.405898 0.403101 0.428511 10 H -0.051651 0.003142 0.405898 0.595103 -0.041402 -0.028608 11 H -0.024493 -0.000190 0.403101 -0.041402 0.582643 -0.028683 12 H 0.039374 0.000622 0.428511 -0.028608 -0.028683 0.570705 13 H 0.019355 -0.001336 0.012128 0.000305 0.000331 0.004291 14 H -0.001343 0.000161 0.001297 0.000019 0.000018 -0.000085 15 H 0.029991 -0.001305 -0.002727 -0.000002 -0.000003 0.000001 16 H 0.017891 -0.000238 0.000746 -0.000005 -0.000006 0.000001 17 H -0.104664 0.002286 0.000031 -0.000005 -0.000001 -0.000000 18 H 0.035724 0.000628 0.000486 0.000000 0.000001 -0.000001 19 C -0.599204 0.152956 0.084685 0.003293 0.000798 -0.001140 20 C 0.144676 -0.091223 -0.023203 0.001120 0.000613 0.000018 21 H 0.026645 -0.018654 0.000533 -0.000052 0.000012 0.000000 22 H -0.002537 0.001682 -0.000021 0.000009 -0.000010 -0.000000 23 H -0.004172 0.002756 -0.000040 0.000009 -0.000001 0.000000 24 C 0.189718 -0.055988 -0.041982 -0.003956 -0.001895 0.001104 25 H 0.003136 0.001448 -0.000172 0.000018 -0.000003 0.000000 26 H -0.000247 0.003080 -0.001687 0.000632 -0.000018 -0.000008 27 H -0.043654 -0.022307 0.000249 -0.000475 0.000107 -0.000008 28 H -0.008694 -0.029692 -0.007150 0.000886 0.000248 0.000002 29 Br -0.019197 0.017037 0.005226 0.002310 -0.000370 -0.000023 13 14 15 16 17 18 1 C -0.002794 0.001112 0.011927 0.427673 0.378563 0.425197 2 C -0.031528 0.017111 -0.065877 -0.061410 0.020344 -0.083701 3 C 0.052159 -0.073461 0.393721 -0.039527 0.024754 -0.012388 4 C -0.062328 0.448869 -0.062604 -0.002485 0.000211 0.012026 5 C 0.401362 -0.075136 0.051907 0.001286 0.004276 -0.005296 6 C -0.066706 0.021292 -0.034317 0.020580 0.027283 -0.005151 7 C 0.019355 -0.001343 0.029991 0.017891 -0.104664 0.035724 8 O -0.001336 0.000161 -0.001305 -0.000238 0.002286 0.000628 9 C 0.012128 0.001297 -0.002727 0.000746 0.000031 0.000486 10 H 0.000305 0.000019 -0.000002 -0.000005 -0.000005 0.000000 11 H 0.000331 0.000018 -0.000003 -0.000006 -0.000001 0.000001 12 H 0.004291 -0.000085 0.000001 0.000001 -0.000000 -0.000001 13 H 0.598937 -0.005261 -0.000676 -0.000003 -0.000003 0.000001 14 H -0.005261 0.587426 -0.005401 0.000017 0.000019 -0.000084 15 H -0.000676 -0.005401 0.598987 0.000378 0.000354 0.004294 16 H -0.000003 0.000017 0.000378 0.584270 -0.043221 -0.028913 17 H -0.000003 0.000019 0.000354 -0.043221 0.596478 -0.028020 18 H 0.000001 -0.000084 0.004294 -0.028913 -0.028020 0.571959 19 C 0.000876 -0.000014 -0.000487 -0.005090 0.018013 -0.001309 20 C -0.000068 0.000009 0.000142 0.001194 -0.007294 0.000657 21 H -0.000000 0.000000 -0.000002 0.000984 -0.000846 0.000049 22 H -0.000000 0.000000 0.000000 -0.000029 0.000082 -0.000002 23 H 0.000000 -0.000000 0.000000 -0.000032 0.000080 0.000003 24 C -0.000669 0.000015 0.000107 0.002608 -0.005338 0.000628 25 H -0.000000 0.000000 0.000000 -0.000003 -0.000016 0.000002 26 H 0.000003 0.000000 0.000003 -0.000017 0.000142 -0.000004 27 H -0.000006 -0.000003 0.000027 0.000472 -0.002559 0.000103 28 H -0.000007 0.000000 0.000000 0.000043 -0.000177 0.000002 29 Br -0.000008 -0.000000 0.000005 -0.000140 0.000611 -0.000005 19 20 21 22 23 24 1 C -0.067482 0.035690 0.003767 0.000202 -0.001375 0.012793 2 C 0.099799 0.005655 -0.034219 -0.003398 0.004369 -0.072567 3 C -0.008299 0.017573 -0.005758 0.000135 0.000371 -0.008296 4 C 0.035472 -0.009552 -0.000194 -0.000072 0.000122 -0.009765 5 C -0.095588 0.011975 0.001875 0.000518 -0.000424 0.068117 6 C 0.398298 -0.154772 0.019886 0.002136 -0.001897 -0.080673 7 C -0.599204 0.144676 0.026645 -0.002537 -0.004172 0.189718 8 O 0.152956 -0.091223 -0.018654 0.001682 0.002756 -0.055988 9 C 0.084685 -0.023203 0.000533 -0.000021 -0.000040 -0.041982 10 H 0.003293 0.001120 -0.000052 0.000009 0.000009 -0.003956 11 H 0.000798 0.000613 0.000012 -0.000010 -0.000001 -0.001895 12 H -0.001140 0.000018 0.000000 -0.000000 0.000000 0.001104 13 H 0.000876 -0.000068 -0.000000 -0.000000 0.000000 -0.000669 14 H -0.000014 0.000009 0.000000 0.000000 -0.000000 0.000015 15 H -0.000487 0.000142 -0.000002 0.000000 0.000000 0.000107 16 H -0.005090 0.001194 0.000984 -0.000029 -0.000032 0.002608 17 H 0.018013 -0.007294 -0.000846 0.000082 0.000080 -0.005338 18 H -0.001309 0.000657 0.000049 -0.000002 0.000003 0.000628 19 C 5.383353 -0.004018 -0.046414 0.002704 -0.023248 -0.035099 20 C -0.004018 5.434221 0.415316 0.379368 0.412659 -0.046557 21 H -0.046414 0.415316 0.510965 -0.026130 -0.027735 -0.003627 22 H 0.002704 0.379368 -0.026130 0.539746 -0.028532 0.006317 23 H -0.023248 0.412659 -0.027735 -0.028532 0.536638 -0.019649 24 C -0.035099 -0.046557 -0.003627 0.006317 -0.019649 5.472259 25 H -0.025848 -0.016674 0.000336 -0.000166 0.003578 0.413875 26 H 0.002425 0.005406 -0.000269 -0.000271 -0.000139 0.387118 27 H -0.041579 0.001528 0.001173 -0.000269 0.000210 0.395743 28 H 0.474027 -0.052457 0.001095 -0.008477 0.005605 -0.049349 29 Br 0.084827 -0.044689 0.005384 -0.004209 -0.005637 -0.050216 25 26 27 28 29 1 C 0.000736 0.000970 -0.005408 0.002286 -0.000792 2 C -0.005942 -0.004465 0.062024 0.009752 0.007840 3 C -0.004890 0.000398 0.010776 -0.000655 0.001122 4 C 0.000681 -0.000348 0.001036 0.000177 0.000439 5 C 0.000051 0.001641 -0.003648 0.001442 0.001691 6 C 0.006140 -0.002958 0.008754 0.006730 -0.004500 7 C 0.003136 -0.000247 -0.043654 -0.008694 -0.019197 8 O 0.001448 0.003080 -0.022307 -0.029692 0.017037 9 C -0.000172 -0.001687 0.000249 -0.007150 0.005226 10 H 0.000018 0.000632 -0.000475 0.000886 0.002310 11 H -0.000003 -0.000018 0.000107 0.000248 -0.000370 12 H 0.000000 -0.000008 -0.000008 0.000002 -0.000023 13 H -0.000000 0.000003 -0.000006 -0.000007 -0.000008 14 H 0.000000 0.000000 -0.000003 0.000000 -0.000000 15 H 0.000000 0.000003 0.000027 0.000000 0.000005 16 H -0.000003 -0.000017 0.000472 0.000043 -0.000140 17 H -0.000016 0.000142 -0.002559 -0.000177 0.000611 18 H 0.000002 -0.000004 0.000103 0.000002 -0.000005 19 C -0.025848 0.002425 -0.041579 0.474027 0.084827 20 C -0.016674 0.005406 0.001528 -0.052457 -0.044689 21 H 0.000336 -0.000269 0.001173 0.001095 0.005384 22 H -0.000166 -0.000271 -0.000269 -0.008477 -0.004209 23 H 0.003578 -0.000139 0.000210 0.005605 -0.005637 24 C 0.413875 0.387118 0.395743 -0.049349 -0.050216 25 H 0.531825 -0.028741 -0.027470 0.005622 -0.005323 26 H -0.028741 0.527994 -0.027703 -0.009217 -0.003259 27 H -0.027470 -0.027703 0.518603 0.001405 0.004714 28 H 0.005622 -0.009217 0.001405 0.526050 -0.033344 29 Br -0.005323 -0.003259 0.004714 -0.033344 35.753861 Mulliken charges: 1 1 C -0.435156 2 C 0.718629 3 C -0.496343 4 C -0.193073 5 C -0.573619 6 C 0.705746 7 C -0.169804 8 O -0.748923 9 C -0.476189 10 H 0.118243 11 H 0.124723 12 H 0.113650 13 H 0.081647 14 H 0.083422 15 H 0.081558 16 H 0.122975 17 H 0.118615 18 H 0.113114 19 C 0.213294 20 C -0.417314 21 H 0.175879 22 H 0.141225 23 H 0.146482 24 C -0.464776 25 H 0.147798 26 H 0.149540 27 H 0.168166 28 H 0.163846 29 Br -0.713356 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080452 2 C 0.718629 3 C -0.414785 4 C -0.109650 5 C -0.491972 6 C 0.705746 7 C -0.169804 8 O -0.748923 9 C -0.119573 19 C 0.377140 20 C 0.046272 24 C 0.000729 29 Br -0.713356 Electronic spatial extent (au): = 4923.2878 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2151 Y= 2.3394 Z= -1.8557 Tot= 6.0095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.5684 YY= -96.3589 ZZ= -104.7395 XY= 6.3619 XZ= 6.7110 YZ= -2.1068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0128 YY= 24.1967 ZZ= 15.8161 XY= 6.3619 XZ= 6.7110 YZ= -2.1068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0581 YYY= -4.1965 ZZZ= -6.6875 XYY= 32.2717 XXY= 28.7472 XXZ= 3.1096 XZZ= 45.9292 YZZ= -0.4756 YYZ= -2.9797 XYZ= 0.8875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5639.9302 YYYY= -1182.8548 ZZZZ= -494.6744 XXXY= 10.0528 XXXZ= 87.3732 YYYX= -12.1226 YYYZ= 4.7080 ZZZX= -31.0599 ZZZY= -0.9091 XXYY= -973.3254 XXZZ= -884.8658 YYZZ= -280.7076 XXYZ= -2.1463 YYXZ= -1.0373 ZZXY= -11.3121 N-N= 1.037735964948D+03 E-N=-9.421039811284D+03 KE= 3.073322964610D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002289 -0.000006796 -0.000005542 2 6 -0.000013211 0.000014544 -0.000004614 3 6 0.000001480 0.000025619 -0.000003439 4 6 0.000003489 -0.000009711 -0.000007959 5 6 -0.000009398 0.000000149 -0.000001123 6 6 0.000016160 -0.000006725 0.000029773 7 6 0.000052228 -0.000005587 -0.000076012 8 8 -0.000064084 -0.000003545 0.000054877 9 6 -0.000015110 -0.000066959 -0.000058635 10 1 -0.000005484 0.000047587 0.000091752 11 1 0.000016624 -0.000000213 0.000019501 12 1 0.000001900 0.000015077 0.000010476 13 1 0.000003887 0.000000223 -0.000000257 14 1 0.000001908 -0.000002928 -0.000006634 15 1 -0.000002041 -0.000004916 -0.000006371 16 1 -0.000013969 -0.000000108 -0.000002850 17 1 0.000008811 0.000001267 -0.000003207 18 1 -0.000005292 -0.000014707 -0.000005189 19 6 0.000042721 -0.000064447 0.000027365 20 6 -0.000012764 -0.000016507 -0.000022040 21 1 0.000026552 0.000011923 0.000042125 22 1 0.000002707 -0.000014419 0.000009673 23 1 -0.000018752 0.000003074 0.000007217 24 6 0.000001054 0.000004808 0.000004008 25 1 -0.000017987 0.000018099 0.000018455 26 1 0.000020912 -0.000022956 0.000011279 27 1 0.000002023 0.000010691 -0.000033358 28 1 -0.000025725 0.000067224 -0.000075694 29 35 0.000003651 0.000020239 -0.000013579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091752 RMS 0.000027272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119007 RMS 0.000023434 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00674 0.00696 0.00781 0.00989 0.01055 Eigenvalues --- 0.01419 0.01457 0.01697 0.01737 0.02056 Eigenvalues --- 0.02159 0.02169 0.02175 0.02182 0.02247 Eigenvalues --- 0.02657 0.02985 0.03155 0.03522 0.03934 Eigenvalues --- 0.04724 0.04886 0.05244 0.05316 0.06879 Eigenvalues --- 0.07066 0.07090 0.07128 0.07141 0.08027 Eigenvalues --- 0.08928 0.09561 0.10964 0.11482 0.12587 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 0.17718 0.22085 0.23444 Eigenvalues --- 0.24901 0.24988 0.24999 0.25000 0.30172 Eigenvalues --- 0.31210 0.31662 0.31827 0.32390 0.33994 Eigenvalues --- 0.34212 0.34267 0.34302 0.34310 0.34413 Eigenvalues --- 0.34573 0.34582 0.34735 0.34751 0.35009 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38745 Eigenvalues --- 0.39696 0.43900 0.45038 0.46606 0.46981 Eigenvalues --- 0.66573 Eigenvectors required to have negative eigenvalues: D2 D6 D4 D1 D5 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D3 D34 D36 D35 D31 1 -0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=6.744188514D-03 Lambda=-1.56323446D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203127 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 0.00001 0.00000 0.00003 0.00003 2.84769 R2 2.06881 0.00000 0.00000 0.00001 0.00001 2.06882 R3 2.06639 -0.00000 0.00000 -0.00001 -0.00001 2.06638 R4 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R5 2.63331 -0.00001 0.00000 -0.00002 -0.00002 2.63329 R6 2.70551 0.00001 0.00000 0.00002 0.00002 2.70552 R7 2.63330 -0.00001 0.00000 -0.00003 -0.00003 2.63327 R8 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63740 -0.00000 0.00000 -0.00000 -0.00000 2.63739 R10 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R11 2.62846 -0.00000 0.00000 -0.00001 -0.00001 2.62845 R12 2.05355 0.00000 0.00000 0.00000 0.00000 2.05356 R13 2.70632 0.00009 0.00000 0.00023 0.00023 2.70655 R14 2.84461 0.00004 0.00000 0.00013 0.00013 2.84474 R15 2.46089 0.00003 0.00000 0.00004 0.00004 2.46093 R16 4.51505 0.00000 0.00000 -0.00005 -0.00005 4.51500 R17 4.57080 -0.00003 0.00000 -0.00045 -0.00045 4.57035 R18 4.30121 0.00001 0.00000 0.00041 0.00041 4.30162 R19 2.06823 0.00003 0.00000 0.00007 0.00007 2.06830 R20 2.06810 -0.00001 0.00000 -0.00003 -0.00003 2.06808 R21 2.06359 0.00001 0.00000 0.00002 0.00002 2.06361 R22 2.80801 -0.00001 0.00000 -0.00005 -0.00005 2.80796 R23 2.80274 0.00001 0.00000 0.00002 0.00002 2.80276 R24 2.02473 -0.00005 0.00000 -0.00017 -0.00017 2.02456 R25 4.98774 0.00001 0.00000 0.00022 0.00022 4.98796 R26 2.06677 -0.00002 0.00000 -0.00006 -0.00006 2.06671 R27 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R28 2.06107 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R29 2.06081 -0.00000 0.00000 -0.00000 -0.00000 2.06081 R30 2.05631 0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.07341 -0.00000 0.00000 -0.00001 -0.00001 2.07340 R32 5.12895 0.00000 0.00000 -0.00006 -0.00006 5.12889 A1 1.94362 0.00000 0.00000 0.00002 0.00002 1.94363 A2 1.95513 0.00000 0.00000 0.00002 0.00002 1.95516 A3 1.93594 0.00000 0.00000 -0.00000 -0.00000 1.93593 A4 1.85158 -0.00000 0.00000 0.00001 0.00001 1.85159 A5 1.88930 -0.00000 0.00000 -0.00002 -0.00002 1.88929 A6 1.88464 -0.00000 0.00000 -0.00003 -0.00003 1.88462 A7 2.10779 -0.00002 0.00000 -0.00007 -0.00007 2.10772 A8 2.07999 0.00000 0.00000 0.00001 0.00001 2.08000 A9 2.09500 0.00001 0.00000 0.00005 0.00005 2.09505 A10 2.12243 0.00000 0.00000 -0.00001 -0.00001 2.12242 A11 2.07529 -0.00000 0.00000 -0.00000 -0.00000 2.07529 A12 2.08547 0.00000 0.00000 0.00001 0.00001 2.08548 A13 2.07466 0.00001 0.00000 0.00000 0.00000 2.07466 A14 2.10455 -0.00000 0.00000 -0.00000 -0.00000 2.10454 A15 2.10397 -0.00000 0.00000 0.00000 0.00000 2.10398 A16 2.12232 0.00002 0.00000 0.00008 0.00008 2.12240 A17 2.08502 -0.00001 0.00000 -0.00004 -0.00004 2.08498 A18 2.07585 -0.00001 0.00000 -0.00005 -0.00005 2.07581 A19 2.09615 -0.00003 0.00000 -0.00010 -0.00010 2.09605 A20 2.11098 -0.00009 0.00000 -0.00038 -0.00038 2.11060 A21 2.07603 0.00012 0.00000 0.00047 0.00047 2.07650 A22 2.05577 -0.00001 0.00000 -0.00003 -0.00003 2.05574 A23 2.11047 -0.00009 0.00000 -0.00035 -0.00035 2.11012 A24 2.11694 0.00010 0.00000 0.00038 0.00038 2.11732 A25 2.06795 0.00001 0.00000 0.00010 0.00010 2.06805 A26 2.32826 -0.00001 0.00000 -0.00059 -0.00059 2.32767 A27 2.09875 0.00002 0.00000 0.00039 0.00039 2.09914 A28 0.89917 -0.00001 0.00000 -0.00007 -0.00007 0.89911 A29 1.25052 -0.00002 0.00000 -0.00006 -0.00006 1.25046 A30 1.95026 0.00007 0.00000 0.00049 0.00049 1.95075 A31 1.94457 0.00000 0.00000 0.00013 0.00013 1.94470 A32 1.93822 -0.00003 0.00000 -0.00032 -0.00032 1.93790 A33 1.85219 0.00001 0.00000 0.00040 0.00040 1.85259 A34 1.88424 -0.00006 0.00000 -0.00057 -0.00057 1.88366 A35 1.89079 -0.00000 0.00000 -0.00012 -0.00012 1.89066 A36 1.60258 0.00000 0.00000 -0.00010 -0.00010 1.60248 A37 1.70844 0.00000 0.00000 0.00008 0.00008 1.70851 A38 2.67099 0.00001 0.00000 0.00012 0.00012 2.67111 A39 2.10943 0.00000 0.00000 0.00009 0.00009 2.10952 A40 2.08018 -0.00001 0.00000 -0.00017 -0.00017 2.08001 A41 1.71333 -0.00001 0.00000 -0.00007 -0.00007 1.71326 A42 2.07879 0.00001 0.00000 0.00012 0.00012 2.07891 A43 1.71564 -0.00001 0.00000 -0.00007 -0.00007 1.71557 A44 1.87150 -0.00002 0.00000 -0.00030 -0.00030 1.87121 A45 1.95457 0.00001 0.00000 0.00003 0.00003 1.95460 A46 1.94216 -0.00000 0.00000 0.00006 0.00006 1.94222 A47 1.89037 0.00000 0.00000 0.00003 0.00003 1.89040 A48 1.88992 0.00001 0.00000 0.00011 0.00011 1.89003 A49 1.91307 -0.00000 0.00000 0.00006 0.00006 1.91313 A50 1.77939 0.00002 0.00000 0.00009 0.00009 1.77948 A51 1.94402 -0.00000 0.00000 -0.00001 -0.00001 1.94401 A52 1.95483 0.00000 0.00000 0.00000 0.00000 1.95484 A53 1.88882 0.00000 0.00000 0.00003 0.00003 1.88885 A54 1.91379 -0.00000 0.00000 -0.00001 -0.00001 1.91378 A55 1.87980 -0.00000 0.00000 -0.00002 -0.00002 1.87978 A56 1.87973 -0.00000 0.00000 0.00000 0.00000 1.87973 A57 2.73938 0.00001 0.00000 -0.00005 -0.00005 2.73933 D1 2.11802 0.00001 0.00000 -0.00414 -0.00414 2.11388 D2 -0.99305 0.00001 0.00000 -0.00410 -0.00410 -0.99715 D3 -2.09468 0.00001 0.00000 -0.00410 -0.00410 -2.09878 D4 1.07743 0.00001 0.00000 -0.00406 -0.00406 1.07337 D5 0.01262 0.00001 0.00000 -0.00412 -0.00412 0.00850 D6 -3.09845 0.00001 0.00000 -0.00408 -0.00408 -3.10253 D7 -3.12109 0.00001 0.00000 0.00051 0.00051 -3.12058 D8 0.02128 0.00000 0.00000 0.00013 0.00013 0.02141 D9 -0.01028 0.00001 0.00000 0.00047 0.00047 -0.00981 D10 3.13209 0.00000 0.00000 0.00009 0.00009 3.13218 D11 3.12231 -0.00001 0.00000 -0.00043 -0.00043 3.12188 D12 -0.01707 0.00000 0.00000 0.00020 0.00020 -0.01687 D13 0.01101 -0.00001 0.00000 -0.00038 -0.00038 0.01062 D14 -3.12838 0.00001 0.00000 0.00025 0.00025 -3.12813 D15 0.00512 -0.00000 0.00000 -0.00013 -0.00013 0.00499 D16 -3.13742 -0.00001 0.00000 -0.00034 -0.00034 -3.13776 D17 -3.13725 0.00000 0.00000 0.00025 0.00025 -3.13700 D18 0.00339 0.00000 0.00000 0.00004 0.00004 0.00343 D19 -0.00101 -0.00000 0.00000 -0.00029 -0.00029 -0.00130 D20 3.13899 -0.00001 0.00000 -0.00037 -0.00037 3.13862 D21 3.14153 -0.00000 0.00000 -0.00008 -0.00008 3.14145 D22 -0.00165 -0.00000 0.00000 -0.00016 -0.00016 -0.00181 D23 0.00217 0.00000 0.00000 0.00036 0.00036 0.00253 D24 3.13593 -0.00002 0.00000 -0.00098 -0.00098 3.13495 D25 -3.13784 0.00001 0.00000 0.00044 0.00044 -3.13740 D26 -0.00408 -0.00001 0.00000 -0.00090 -0.00090 -0.00498 D27 -0.00706 0.00000 0.00000 -0.00002 -0.00002 -0.00708 D28 3.13232 -0.00001 0.00000 -0.00066 -0.00066 3.13166 D29 -3.14097 0.00002 0.00000 0.00129 0.00129 -3.13968 D30 -0.00160 0.00001 0.00000 0.00066 0.00066 -0.00094 D31 2.06448 -0.00004 0.00000 -0.00232 -0.00232 2.06216 D32 -2.15005 0.00002 0.00000 -0.00140 -0.00140 -2.15145 D33 -0.04055 0.00000 0.00000 -0.00170 -0.00170 -0.04225 D34 -1.08486 -0.00006 0.00000 -0.00364 -0.00364 -1.08850 D35 0.98380 0.00000 0.00000 -0.00273 -0.00273 0.98107 D36 3.09330 -0.00002 0.00000 -0.00303 -0.00303 3.09027 D37 -1.66425 0.00003 0.00000 0.00098 0.00098 -1.66327 D38 -0.57287 0.00003 0.00000 0.00090 0.00090 -0.57197 D39 -2.19355 0.00004 0.00000 0.00098 0.00098 -2.19257 D40 1.47963 0.00004 0.00000 0.00164 0.00164 1.48126 D41 2.57101 0.00004 0.00000 0.00155 0.00155 2.57256 D42 0.95033 0.00005 0.00000 0.00164 0.00164 0.95197 D43 2.41458 -0.00002 0.00000 -0.00048 -0.00048 2.41410 D44 0.29398 -0.00002 0.00000 -0.00057 -0.00057 0.29341 D45 -1.91241 -0.00002 0.00000 -0.00076 -0.00076 -1.91316 D46 0.24060 0.00000 0.00000 0.00035 0.00035 0.24094 D47 -1.88001 0.00000 0.00000 0.00026 0.00026 -1.87974 D48 2.19679 -0.00000 0.00000 0.00007 0.00007 2.19686 D49 -1.99483 -0.00003 0.00000 -0.00103 -0.00103 -1.99586 D50 -0.33710 -0.00001 0.00000 -0.00051 -0.00051 -0.33760 D51 0.00591 -0.00001 0.00000 -0.00059 -0.00059 0.00532 D52 1.80058 -0.00002 0.00000 -0.00049 -0.00049 1.80008 D53 -0.47066 -0.00000 0.00000 0.00020 0.00020 -0.47046 D54 -0.44660 -0.00000 0.00000 -0.00057 -0.00057 -0.44718 D55 1.62478 -0.00001 0.00000 -0.00070 -0.00070 1.62408 D56 -2.51040 -0.00000 0.00000 -0.00056 -0.00056 -2.51096 D57 1.30408 0.00000 0.00000 -0.00053 -0.00053 1.30355 D58 -2.90772 -0.00000 0.00000 -0.00066 -0.00066 -2.90838 D59 -0.75971 0.00000 0.00000 -0.00052 -0.00052 -0.76023 D60 -1.65196 -0.00001 0.00000 -0.00082 -0.00082 -1.65278 D61 0.41943 -0.00001 0.00000 -0.00095 -0.00095 0.41848 D62 2.56744 -0.00001 0.00000 -0.00081 -0.00081 2.56663 D63 3.13336 -0.00001 0.00000 -0.00064 -0.00064 3.13273 D64 -1.07844 -0.00001 0.00000 -0.00077 -0.00077 -1.07920 D65 1.06957 -0.00001 0.00000 -0.00062 -0.00062 1.06895 D66 2.37580 0.00001 0.00000 0.00148 0.00148 2.37728 D67 -1.75687 0.00001 0.00000 0.00146 0.00146 -1.75541 D68 0.31262 0.00001 0.00000 0.00148 0.00148 0.31410 D69 0.68457 0.00001 0.00000 0.00153 0.00153 0.68610 D70 2.83509 0.00001 0.00000 0.00151 0.00151 2.83660 D71 -1.37861 0.00001 0.00000 0.00153 0.00153 -1.37708 D72 -2.64243 0.00002 0.00000 0.00179 0.00179 -2.64064 D73 -0.49192 0.00002 0.00000 0.00177 0.00177 -0.49015 D74 1.57756 0.00002 0.00000 0.00180 0.00180 1.57936 D75 -1.14344 0.00002 0.00000 0.00163 0.00163 -1.14181 D76 1.00707 0.00002 0.00000 0.00162 0.00162 1.00869 D77 3.07655 0.00002 0.00000 0.00164 0.00164 3.07819 D78 3.07574 0.00000 0.00000 -0.00003 -0.00003 3.07571 D79 0.45101 0.00001 0.00000 0.00063 0.00063 0.45164 D80 -1.66142 0.00001 0.00000 0.00075 0.00075 -1.66067 D81 2.54841 0.00000 0.00000 0.00060 0.00060 2.54901 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011774 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-1.906008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001403 0.000751 0.000431 2 6 0 -0.000872 0.000641 1.507365 3 6 0 1.196772 0.000408 2.219706 4 6 0 1.217868 -0.024633 3.612790 5 6 0 0.006158 -0.056114 4.304600 6 6 0 -1.214238 -0.061436 3.637327 7 6 0 -1.250113 -0.037421 2.205734 8 8 0 -2.378979 -0.052848 1.556641 9 6 0 -2.512170 -0.104125 4.398699 10 1 0 -3.121182 0.786129 4.213006 11 1 0 -3.124302 -0.959843 4.097527 12 1 0 -2.333790 -0.171033 5.473966 13 1 0 0.011442 -0.078626 5.391049 14 1 0 2.159176 -0.020836 4.150221 15 1 0 2.134388 0.020672 1.670805 16 1 0 -0.528563 -0.872004 -0.398228 17 1 0 -0.512112 0.876517 -0.409345 18 1 0 1.018510 -0.008046 -0.389888 19 6 0 -3.509879 2.019188 1.187623 20 6 0 -3.853396 1.637640 -0.206774 21 1 0 -3.103283 0.914182 -0.538472 22 1 0 -4.833158 1.168238 -0.271222 23 1 0 -3.815883 2.499782 -0.873753 24 6 0 -2.370628 2.925999 1.469685 25 1 0 -2.309515 3.728466 0.733770 26 1 0 -2.425356 3.350374 2.470182 27 1 0 -1.443607 2.342660 1.404998 28 1 0 -3.979479 1.503636 2.000935 29 35 0 -5.473174 3.734222 1.601357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506935 0.000000 3 C 2.522064 1.393478 0.000000 4 C 3.812663 2.432854 1.393468 0.000000 5 C 4.304551 2.797819 2.401570 1.395648 0.000000 6 C 3.834299 2.452111 2.797579 2.432508 1.390916 7 C 2.534580 1.431702 2.447217 2.840932 2.446181 8 O 2.842100 2.379219 3.637099 4.143170 3.638704 9 C 5.065542 3.831110 4.302928 3.812762 2.520543 10 H 5.300531 4.204024 4.820304 4.454767 3.240064 11 H 5.240366 4.169806 4.808324 4.468113 3.264871 12 H 5.952237 4.604986 4.804630 4.012441 2.618392 13 H 5.391218 3.884512 3.386542 2.149555 1.086695 14 H 4.678603 3.413350 2.157212 1.083932 2.158834 15 H 2.711485 2.141600 1.086658 2.147875 3.387054 16 H 1.094773 2.161309 3.254453 4.456044 4.802936 17 H 1.093484 2.168479 3.255727 4.470175 4.833185 18 H 1.092084 2.153784 2.615689 4.007673 4.802643 19 C 4.218166 4.060775 5.224293 5.692998 5.136627 20 C 4.190488 4.523270 5.837168 6.562768 6.173933 21 H 3.278175 3.826873 5.189702 6.065203 5.836560 22 H 4.978220 5.279928 6.627866 7.288580 6.771717 23 H 4.643233 5.144875 6.398678 7.200027 6.925023 24 C 4.040917 3.764954 4.674180 5.116291 4.751720 25 H 4.445338 4.452523 5.329210 5.900588 5.695280 26 H 4.816139 4.245686 4.940124 5.096009 4.569629 27 H 3.088252 2.752638 3.622361 4.190689 4.032819 28 H 4.699550 4.281579 5.394546 5.652088 4.860554 29 Br 6.814840 6.625296 7.668892 7.933782 7.190080 6 7 8 9 10 6 C 0.000000 7 C 1.432243 0.000000 8 O 2.384523 1.302268 0.000000 9 C 1.505370 2.531074 2.845640 0.000000 10 H 2.164765 2.865009 2.882885 1.094500 0.000000 11 H 2.160385 2.818214 2.798973 1.094378 1.749790 12 H 2.153752 3.445801 3.919368 1.092014 1.768096 13 H 2.139656 3.426288 4.518569 2.711831 3.456721 14 H 3.412423 3.924864 5.227097 4.678691 5.342033 15 H 3.884231 3.427006 4.515410 5.389572 5.888100 16 H 4.172874 2.828036 2.813640 5.247366 5.543876 17 H 4.212872 2.866804 2.866010 5.298979 5.308629 18 H 4.605049 3.447429 3.915854 5.950252 6.241345 19 C 3.949685 3.220673 2.389234 3.976794 3.290055 20 C 4.962773 3.924679 2.853293 5.103235 4.560226 21 H 4.685895 3.445353 2.418524 5.075630 4.753237 22 H 5.466757 4.519639 3.294712 5.367873 4.815098 23 H 5.803295 4.743819 3.806235 6.023184 5.412424 24 C 3.867903 3.252565 2.980127 4.216729 3.559239 25 H 4.898330 4.179822 3.870436 5.306744 4.628308 26 H 3.803878 3.595592 3.524007 3.957307 3.177572 27 H 3.288705 2.518611 2.576116 4.011338 3.622424 28 H 3.574043 3.141057 2.276321 3.238389 2.478860 29 Br 6.057287 5.694278 4.890597 5.596925 4.587356 11 12 13 14 15 11 H 0.000000 12 H 1.772488 0.000000 13 H 3.504659 2.348516 0.000000 14 H 5.366531 4.686321 2.481079 0.000000 15 H 5.874029 5.870724 4.284504 2.479888 0.000000 16 H 5.192051 6.183274 5.868287 5.351339 3.488421 17 H 5.523373 6.247337 5.901777 5.360099 3.473249 18 H 6.181076 6.756423 5.868424 4.681226 2.343601 19 C 4.182204 4.955097 5.871058 6.713931 6.007103 20 C 5.079911 6.152341 7.015565 7.608217 6.480235 21 H 5.000489 6.157858 6.770997 7.109963 5.754343 22 H 5.151202 6.406845 7.555536 8.357978 7.323597 23 H 6.095975 7.044387 7.781025 8.203363 6.930115 24 C 4.751141 5.062334 5.484444 6.032266 5.364378 25 H 5.827433 6.138089 6.447561 6.760074 5.862939 26 H 4.659909 4.629407 5.121278 5.933424 5.702384 27 H 4.580499 4.864933 4.885530 5.109052 4.273679 28 H 3.346005 4.192225 5.470272 6.680309 6.299805 29 Br 5.812255 6.332760 7.679882 8.879749 8.465830 16 17 18 19 20 16 H 0.000000 17 H 1.748634 0.000000 18 H 1.771984 1.767946 0.000000 19 C 4.445465 3.583659 5.206201 0.000000 20 C 4.170070 3.432859 5.145607 1.485908 0.000000 21 H 3.136767 2.594660 4.226317 2.089441 1.093657 22 H 4.765318 4.333084 5.969903 2.145556 1.088313 23 H 4.733027 3.710198 5.467603 2.138663 1.090668 24 C 4.615965 3.344430 4.853132 1.483158 2.582437 25 H 5.061377 3.559632 5.128341 2.137403 2.764008 26 H 5.445556 4.251134 5.596355 2.143177 3.484085 27 H 3.797762 2.511791 3.848305 2.102704 2.983612 28 H 4.827885 4.269117 5.742918 1.071352 2.215363 29 Br 7.047328 6.068075 7.753166 2.639516 3.207596 21 22 23 24 25 21 H 0.000000 22 H 1.768738 0.000000 23 H 1.770407 1.780702 0.000000 24 C 2.935453 3.490635 2.786059 0.000000 25 H 3.188866 3.732767 2.522487 1.090532 0.000000 26 H 3.930218 4.251414 3.720077 1.088156 1.780870 27 H 2.927823 3.959549 3.293188 1.097195 1.766579 28 H 2.750230 2.450297 3.046786 2.212180 3.056854 29 Br 4.260033 3.240439 3.224379 3.208793 3.280469 26 27 28 29 26 H 0.000000 27 H 1.764635 0.000000 28 H 2.458848 2.736740 0.000000 29 Br 3.192396 4.267600 2.714093 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427365 2.486311 0.146787 2 6 0 -2.730920 1.022597 -0.043602 3 6 0 -3.846808 0.614937 -0.771880 4 6 0 -4.157824 -0.733182 -0.938008 5 6 0 -3.330283 -1.692706 -0.352924 6 6 0 -2.208028 -1.334200 0.386444 7 6 0 -1.877829 0.047823 0.566169 8 8 0 -0.839089 0.410447 1.262894 9 6 0 -1.330605 -2.381712 1.018095 10 1 0 -0.310967 -2.350125 0.621522 11 1 0 -1.241825 -2.230408 2.098321 12 1 0 -1.728359 -3.383566 0.843242 13 1 0 -3.565407 -2.746725 -0.474036 14 1 0 -5.028179 -1.031806 -1.510907 15 1 0 -4.486668 1.370625 -1.219474 16 1 0 -2.397312 2.752567 1.208264 17 1 0 -1.450422 2.758978 -0.261797 18 1 0 -3.181867 3.107627 -0.340392 19 6 0 1.288693 0.490621 0.179126 20 6 0 1.639013 1.765404 0.857453 21 1 0 0.700240 2.269117 1.104565 22 1 0 2.190366 1.597650 1.780651 23 1 0 2.215057 2.418126 0.200426 24 6 0 0.803725 0.482771 -1.222481 25 1 0 1.341773 1.208343 -1.833471 26 1 0 0.879466 -0.504119 -1.674582 27 1 0 -0.255627 0.768440 -1.220609 28 1 0 1.223975 -0.408466 0.758133 29 35 0 3.739367 -0.385481 -0.260974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0713224 0.2317217 0.2093433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6622044525 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000413 0.000047 0.000212 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15336363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1575. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2043 675. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1575. Iteration 1 A^-1*A deviation from orthogonality is 7.19D-14 for 1898 1884. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45997770 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003578 0.000029837 -0.000002801 2 6 0.000001148 0.000065633 0.000009198 3 6 0.000005942 0.000005239 -0.000010314 4 6 0.000004216 -0.000003252 0.000001187 5 6 0.000009841 0.000020976 -0.000006512 6 6 -0.000020954 -0.000073223 -0.000037348 7 6 0.000057186 -0.000048597 -0.000061388 8 8 -0.000084067 0.000018660 0.000134659 9 6 -0.000004683 -0.000014144 -0.000029830 10 1 -0.000006163 0.000029304 0.000028905 11 1 0.000016632 0.000018160 -0.000003439 12 1 0.000004618 0.000003928 0.000012205 13 1 0.000004116 -0.000000305 -0.000003009 14 1 0.000002481 0.000000749 -0.000004717 15 1 -0.000001143 0.000000439 -0.000005350 16 1 -0.000021423 -0.000008771 -0.000014757 17 1 0.000017712 -0.000014513 0.000009759 18 1 -0.000005582 -0.000034271 -0.000002807 19 6 0.000046244 -0.000034277 -0.000000917 20 6 -0.000002114 -0.000006218 -0.000019599 21 1 0.000024412 -0.000000017 0.000011068 22 1 0.000003237 -0.000007752 0.000010482 23 1 -0.000014962 -0.000000629 0.000003994 24 6 -0.000004497 -0.000006651 0.000009679 25 1 -0.000014808 0.000012872 0.000013145 26 1 0.000015642 -0.000020007 0.000008376 27 1 0.000003939 0.000008942 -0.000033444 28 1 -0.000033976 0.000037132 -0.000008300 29 35 0.000000585 0.000020756 -0.000008127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134659 RMS 0.000027370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049859 RMS 0.000011649 Search for a saddle point. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00161 0.00692 0.00777 0.00923 0.01053 Eigenvalues --- 0.01419 0.01492 0.01690 0.01739 0.02055 Eigenvalues --- 0.02159 0.02169 0.02175 0.02182 0.02253 Eigenvalues --- 0.02569 0.02850 0.03155 0.03518 0.03931 Eigenvalues --- 0.04724 0.04886 0.05244 0.05315 0.06879 Eigenvalues --- 0.07065 0.07087 0.07123 0.07135 0.08026 Eigenvalues --- 0.08921 0.09560 0.10964 0.11482 0.12587 Eigenvalues --- 0.15959 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17715 0.22085 0.23442 Eigenvalues --- 0.24900 0.24903 0.24989 0.25002 0.30172 Eigenvalues --- 0.31209 0.31662 0.31827 0.32390 0.33994 Eigenvalues --- 0.34209 0.34254 0.34288 0.34308 0.34402 Eigenvalues --- 0.34573 0.34580 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38738 Eigenvalues --- 0.39667 0.43896 0.45038 0.46606 0.46979 Eigenvalues --- 0.66573 Eigenvectors required to have negative eigenvalues: D1 D3 D5 D2 D4 1 -0.33172 -0.32881 -0.32374 -0.30256 -0.29964 D6 D31 D33 D32 D34 1 -0.29458 -0.18023 -0.17163 -0.16858 -0.15140 RFO step: Lambda0=1.611116464D-03 Lambda=-9.52377832D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140780 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84769 0.00000 0.00000 0.00000 0.00000 2.84770 R2 2.06882 0.00002 0.00000 0.00002 0.00002 2.06884 R3 2.06638 -0.00002 0.00000 -0.00003 -0.00003 2.06636 R4 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R5 2.63329 0.00000 0.00000 0.00000 0.00000 2.63330 R6 2.70552 0.00001 0.00000 0.00002 0.00002 2.70554 R7 2.63327 0.00000 0.00000 0.00000 0.00000 2.63327 R8 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R9 2.63739 -0.00000 0.00000 -0.00000 -0.00000 2.63739 R10 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R11 2.62845 0.00001 0.00000 0.00001 0.00001 2.62846 R12 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R13 2.70655 -0.00004 0.00000 -0.00004 -0.00004 2.70650 R14 2.84474 0.00000 0.00000 0.00000 0.00000 2.84474 R15 2.46093 -0.00000 0.00000 -0.00000 -0.00000 2.46093 R16 4.51500 -0.00001 0.00000 -0.00007 -0.00007 4.51493 R17 4.57035 -0.00001 0.00000 -0.00011 -0.00011 4.57024 R18 4.30162 0.00001 0.00000 0.00010 0.00010 4.30172 R19 2.06830 0.00002 0.00000 0.00003 0.00003 2.06833 R20 2.06808 -0.00002 0.00000 -0.00002 -0.00002 2.06805 R21 2.06361 0.00001 0.00000 0.00001 0.00001 2.06362 R22 2.80796 0.00001 0.00000 0.00001 0.00001 2.80797 R23 2.80276 -0.00001 0.00000 -0.00001 -0.00001 2.80275 R24 2.02456 0.00000 0.00000 -0.00000 -0.00000 2.02456 R25 4.98796 0.00001 0.00000 0.00011 0.00011 4.98807 R26 2.06671 -0.00000 0.00000 -0.00001 -0.00001 2.06670 R27 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 R28 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R29 2.06081 -0.00000 0.00000 -0.00000 -0.00000 2.06081 R30 2.05632 -0.00000 0.00000 -0.00000 -0.00000 2.05632 R31 2.07340 -0.00000 0.00000 -0.00000 -0.00000 2.07340 R32 5.12889 0.00000 0.00000 0.00001 0.00001 5.12890 A1 1.94363 0.00001 0.00000 0.00003 0.00003 1.94366 A2 1.95516 -0.00000 0.00000 -0.00000 -0.00000 1.95516 A3 1.93593 -0.00000 0.00000 -0.00001 -0.00001 1.93592 A4 1.85159 -0.00000 0.00000 0.00000 0.00000 1.85159 A5 1.88929 -0.00001 0.00000 -0.00004 -0.00004 1.88924 A6 1.88462 0.00001 0.00000 0.00003 0.00003 1.88465 A7 2.10772 -0.00001 0.00000 -0.00002 -0.00002 2.10770 A8 2.08000 0.00001 0.00000 0.00002 0.00002 2.08002 A9 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A10 2.12242 -0.00000 0.00000 -0.00001 -0.00001 2.12241 A11 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 A12 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 A13 2.07466 -0.00001 0.00000 -0.00001 -0.00001 2.07466 A14 2.10454 0.00000 0.00000 0.00001 0.00001 2.10455 A15 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A16 2.12240 0.00001 0.00000 0.00001 0.00001 2.12241 A17 2.08498 -0.00000 0.00000 -0.00000 -0.00000 2.08498 A18 2.07581 -0.00000 0.00000 -0.00001 -0.00001 2.07580 A19 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A20 2.11060 0.00000 0.00000 0.00000 0.00000 2.11061 A21 2.07650 -0.00000 0.00000 -0.00000 -0.00000 2.07650 A22 2.05574 0.00000 0.00000 0.00000 0.00000 2.05574 A23 2.11012 0.00005 0.00000 0.00008 0.00008 2.11020 A24 2.11732 -0.00005 0.00000 -0.00008 -0.00008 2.11724 A25 2.06805 0.00000 0.00000 0.00001 0.00001 2.06806 A26 2.32767 -0.00001 0.00000 -0.00018 -0.00018 2.32749 A27 2.09914 0.00001 0.00000 0.00011 0.00011 2.09925 A28 0.89911 -0.00000 0.00000 0.00000 0.00000 0.89911 A29 1.25046 0.00000 0.00000 0.00001 0.00001 1.25047 A30 1.95075 0.00002 0.00000 0.00007 0.00007 1.95082 A31 1.94470 -0.00002 0.00000 -0.00003 -0.00003 1.94466 A32 1.93790 -0.00000 0.00000 -0.00002 -0.00002 1.93788 A33 1.85259 0.00001 0.00000 0.00004 0.00004 1.85263 A34 1.88366 -0.00002 0.00000 -0.00007 -0.00007 1.88360 A35 1.89066 0.00001 0.00000 0.00001 0.00001 1.89067 A36 1.60248 0.00000 0.00000 -0.00001 -0.00001 1.60247 A37 1.70851 -0.00000 0.00000 0.00000 0.00000 1.70852 A38 2.67111 0.00001 0.00000 0.00003 0.00003 2.67114 A39 2.10952 -0.00000 0.00000 0.00001 0.00001 2.10952 A40 2.08001 0.00000 0.00000 -0.00001 -0.00001 2.08001 A41 1.71326 -0.00000 0.00000 -0.00001 -0.00001 1.71325 A42 2.07891 0.00000 0.00000 0.00001 0.00001 2.07893 A43 1.71557 -0.00000 0.00000 -0.00002 -0.00002 1.71555 A44 1.87121 -0.00001 0.00000 -0.00004 -0.00004 1.87116 A45 1.95460 -0.00000 0.00000 -0.00001 -0.00001 1.95459 A46 1.94222 0.00000 0.00000 0.00002 0.00002 1.94224 A47 1.89040 0.00000 0.00000 0.00000 0.00000 1.89040 A48 1.89003 0.00000 0.00000 0.00002 0.00002 1.89005 A49 1.91313 -0.00000 0.00000 0.00001 0.00001 1.91314 A50 1.77948 0.00001 0.00000 0.00002 0.00002 1.77949 A51 1.94401 -0.00000 0.00000 -0.00001 -0.00001 1.94400 A52 1.95484 -0.00000 0.00000 -0.00000 -0.00000 1.95483 A53 1.88885 0.00000 0.00000 0.00001 0.00001 1.88886 A54 1.91378 0.00000 0.00000 0.00000 0.00000 1.91379 A55 1.87978 -0.00000 0.00000 -0.00002 -0.00002 1.87976 A56 1.87973 0.00000 0.00000 0.00001 0.00001 1.87975 A57 2.73933 -0.00001 0.00000 -0.00003 -0.00003 2.73930 D1 2.11388 0.00001 0.00000 0.00549 0.00549 2.11937 D2 -0.99715 0.00002 0.00000 0.00557 0.00557 -0.99158 D3 -2.09878 0.00001 0.00000 0.00550 0.00550 -2.09328 D4 1.07337 0.00002 0.00000 0.00559 0.00559 1.07896 D5 0.00850 0.00002 0.00000 0.00553 0.00553 0.01403 D6 -3.10253 0.00002 0.00000 0.00562 0.00562 -3.09691 D7 -3.12058 0.00000 0.00000 0.00007 0.00007 -3.12051 D8 0.02141 0.00001 0.00000 0.00010 0.00010 0.02151 D9 -0.00981 -0.00000 0.00000 -0.00002 -0.00002 -0.00983 D10 3.13218 0.00000 0.00000 0.00001 0.00001 3.13219 D11 3.12188 -0.00000 0.00000 -0.00008 -0.00008 3.12180 D12 -0.01687 -0.00001 0.00000 -0.00008 -0.00008 -0.01695 D13 0.01062 0.00000 0.00000 0.00001 0.00001 0.01063 D14 -3.12813 0.00000 0.00000 0.00001 0.00001 -3.12812 D15 0.00499 0.00000 0.00000 0.00002 0.00002 0.00501 D16 -3.13776 0.00000 0.00000 0.00003 0.00003 -3.13773 D17 -3.13700 -0.00000 0.00000 -0.00001 -0.00001 -3.13701 D18 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D19 -0.00130 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D20 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D21 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14143 D22 -0.00181 -0.00000 0.00000 -0.00002 -0.00002 -0.00182 D23 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00254 D24 3.13495 0.00001 0.00000 0.00003 0.00003 3.13499 D25 -3.13740 -0.00000 0.00000 -0.00001 -0.00001 -3.13741 D26 -0.00498 0.00000 0.00000 0.00003 0.00003 -0.00496 D27 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D28 3.13166 0.00000 0.00000 -0.00000 -0.00000 3.13166 D29 -3.13968 -0.00001 0.00000 -0.00003 -0.00003 -3.13971 D30 -0.00094 -0.00000 0.00000 -0.00004 -0.00004 -0.00097 D31 2.06216 -0.00002 0.00000 -0.00015 -0.00015 2.06201 D32 -2.15145 -0.00001 0.00000 -0.00008 -0.00008 -2.15153 D33 -0.04225 -0.00001 0.00000 -0.00010 -0.00010 -0.04235 D34 -1.08850 -0.00001 0.00000 -0.00012 -0.00012 -1.08862 D35 0.98107 -0.00000 0.00000 -0.00005 -0.00005 0.98103 D36 3.09027 -0.00001 0.00000 -0.00007 -0.00007 3.09020 D37 -1.66327 0.00003 0.00000 0.00036 0.00036 -1.66291 D38 -0.57197 0.00003 0.00000 0.00035 0.00035 -0.57162 D39 -2.19257 0.00003 0.00000 0.00035 0.00035 -2.19222 D40 1.48126 0.00003 0.00000 0.00037 0.00037 1.48163 D41 2.57256 0.00003 0.00000 0.00036 0.00036 2.57292 D42 0.95197 0.00003 0.00000 0.00035 0.00035 0.95232 D43 2.41410 -0.00002 0.00000 -0.00021 -0.00021 2.41389 D44 0.29341 -0.00001 0.00000 -0.00021 -0.00021 0.29320 D45 -1.91316 -0.00002 0.00000 -0.00021 -0.00021 -1.91338 D46 0.24094 0.00000 0.00000 0.00003 0.00003 0.24097 D47 -1.87974 0.00000 0.00000 0.00002 0.00002 -1.87972 D48 2.19686 0.00000 0.00000 0.00002 0.00002 2.19689 D49 -1.99586 -0.00002 0.00000 -0.00020 -0.00020 -1.99605 D50 -0.33760 -0.00000 0.00000 -0.00004 -0.00004 -0.33765 D51 0.00532 -0.00000 0.00000 -0.00005 -0.00005 0.00527 D52 1.80008 -0.00001 0.00000 -0.00022 -0.00022 1.79987 D53 -0.47046 0.00000 0.00000 -0.00002 -0.00002 -0.47048 D54 -0.44718 -0.00000 0.00000 -0.00004 -0.00004 -0.44722 D55 1.62408 -0.00000 0.00000 -0.00007 -0.00007 1.62400 D56 -2.51096 -0.00000 0.00000 -0.00005 -0.00005 -2.51101 D57 1.30355 -0.00000 0.00000 -0.00005 -0.00005 1.30350 D58 -2.90838 -0.00000 0.00000 -0.00008 -0.00008 -2.90846 D59 -0.76023 -0.00000 0.00000 -0.00006 -0.00006 -0.76029 D60 -1.65278 -0.00001 0.00000 -0.00013 -0.00013 -1.65291 D61 0.41848 -0.00001 0.00000 -0.00016 -0.00016 0.41831 D62 2.56663 -0.00001 0.00000 -0.00014 -0.00014 2.56648 D63 3.13273 -0.00001 0.00000 -0.00007 -0.00007 3.13265 D64 -1.07920 -0.00001 0.00000 -0.00010 -0.00010 -1.07931 D65 1.06895 -0.00001 0.00000 -0.00008 -0.00008 1.06886 D66 2.37728 0.00001 0.00000 0.00023 0.00023 2.37751 D67 -1.75541 0.00001 0.00000 0.00022 0.00022 -1.75519 D68 0.31410 0.00001 0.00000 0.00024 0.00024 0.31434 D69 0.68610 0.00001 0.00000 0.00023 0.00023 0.68634 D70 2.83660 0.00001 0.00000 0.00023 0.00023 2.83683 D71 -1.37708 0.00001 0.00000 0.00025 0.00025 -1.37683 D72 -2.64064 0.00002 0.00000 0.00032 0.00032 -2.64032 D73 -0.49015 0.00002 0.00000 0.00031 0.00031 -0.48983 D74 1.57936 0.00002 0.00000 0.00034 0.00034 1.57970 D75 -1.14181 0.00001 0.00000 0.00025 0.00025 -1.14156 D76 1.00869 0.00001 0.00000 0.00025 0.00025 1.00893 D77 3.07819 0.00002 0.00000 0.00027 0.00027 3.07846 D78 3.07571 0.00000 0.00000 0.00001 0.00001 3.07572 D79 0.45164 0.00000 0.00000 0.00005 0.00005 0.45169 D80 -1.66067 0.00001 0.00000 0.00008 0.00008 -1.66059 D81 2.54901 0.00000 0.00000 0.00006 0.00006 2.54907 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009712 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-1.768665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001445 0.001132 0.000481 2 6 0 -0.000892 0.000963 1.507418 3 6 0 1.196783 0.000825 2.219712 4 6 0 1.217929 -0.024355 3.612793 5 6 0 0.006242 -0.056098 4.304630 6 6 0 -1.214180 -0.061532 3.637400 7 6 0 -1.250107 -0.037364 2.205834 8 8 0 -2.379048 -0.052897 1.556873 9 6 0 -2.512081 -0.104458 4.398812 10 1 0 -3.121210 0.785786 4.213374 11 1 0 -3.124109 -0.960190 4.097512 12 1 0 -2.333635 -0.171532 5.474064 13 1 0 0.011561 -0.078723 5.391076 14 1 0 2.159251 -0.020451 4.150200 15 1 0 2.134376 0.021302 1.670780 16 1 0 -0.533301 -0.868758 -0.398233 17 1 0 -0.507417 0.879646 -0.409247 18 1 0 1.018403 -0.013186 -0.389842 19 6 0 -3.509940 2.019044 1.187543 20 6 0 -3.853352 1.637316 -0.206833 21 1 0 -3.103159 0.913870 -0.538363 22 1 0 -4.833070 1.167823 -0.271273 23 1 0 -3.815869 2.499372 -0.873922 24 6 0 -2.370730 2.925905 1.469582 25 1 0 -2.309726 3.728414 0.733705 26 1 0 -2.425422 3.350221 2.470105 27 1 0 -1.443669 2.342643 1.404783 28 1 0 -3.979651 1.503638 2.000880 29 35 0 -5.473301 3.734185 1.600890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506937 0.000000 3 C 2.522050 1.393480 0.000000 4 C 3.812652 2.432852 1.393469 0.000000 5 C 4.304536 2.797804 2.401565 1.395648 0.000000 6 C 3.834296 2.452101 2.797583 2.432517 1.390919 7 C 2.534605 1.431710 2.447227 2.840933 2.446162 8 O 2.842230 2.379280 3.637143 4.143171 3.638652 9 C 5.065546 3.831103 4.302933 3.812770 2.520547 10 H 5.300668 4.204109 4.820365 4.454790 3.240070 11 H 5.240309 4.169759 4.808304 4.468113 3.264870 12 H 5.952229 4.604968 4.804619 4.012430 2.618382 13 H 5.391202 3.884496 3.386537 2.149551 1.086695 14 H 4.678594 3.413352 2.157216 1.083932 2.158834 15 H 2.711464 2.141605 1.086658 2.147877 3.387051 16 H 1.094784 2.161337 3.256225 4.457370 4.802962 17 H 1.093468 2.168469 3.253928 4.468875 4.833229 18 H 1.092084 2.153777 2.615681 4.007620 4.802539 19 C 4.217893 4.060590 5.224157 5.692983 5.136728 20 C 4.190139 4.523025 5.836959 6.562665 6.173930 21 H 3.277815 3.826575 5.189424 6.064994 5.836419 22 H 4.977913 5.279701 6.627670 7.288473 6.771691 23 H 4.642803 5.144597 6.398437 7.199926 6.925053 24 C 4.040553 3.764684 4.673964 5.116234 4.751824 25 H 4.445044 4.452330 5.329047 5.900574 5.695415 26 H 4.815715 4.245309 4.939790 5.095832 4.569626 27 H 3.087839 2.752382 3.622183 4.190714 4.033028 28 H 4.699494 4.281596 5.394609 5.652244 4.860801 29 Br 6.814558 6.625175 7.668829 7.933910 7.190400 6 7 8 9 10 6 C 0.000000 7 C 1.432220 0.000000 8 O 2.384446 1.302267 0.000000 9 C 1.505370 2.531054 2.845519 0.000000 10 H 2.164823 2.865104 2.882915 1.094514 0.000000 11 H 2.160352 2.818144 2.798776 1.094366 1.749819 12 H 2.153745 3.445774 3.919251 1.092020 1.768070 13 H 2.139654 3.426264 4.518495 2.711829 3.456676 14 H 3.412431 3.924865 5.227098 4.678697 5.342029 15 H 3.884235 3.427018 4.515471 5.389577 5.888158 16 H 4.171515 2.825985 2.809777 5.245128 5.540912 17 H 4.214342 2.868997 2.870238 5.301375 5.311248 18 H 4.604936 3.447355 3.915858 5.950114 6.242143 19 C 3.949823 3.220648 2.389197 3.977089 3.290545 20 C 4.962805 3.924589 2.853253 5.103406 4.560632 21 H 4.685791 3.445180 2.418468 5.075634 4.753497 22 H 5.466753 4.519530 3.294616 5.367996 4.815441 23 H 5.803364 4.743739 3.806218 6.023415 5.412902 24 C 3.868050 3.252510 2.980092 4.217045 3.559736 25 H 4.898505 4.179838 3.870494 5.307059 4.628786 26 H 3.803911 3.595405 3.523827 3.957553 3.177960 27 H 3.288966 2.518647 2.576175 4.011735 3.623000 28 H 3.574323 3.141195 2.276373 3.238799 2.479388 29 Br 6.057636 5.694375 4.890637 5.597533 4.588078 11 12 13 14 15 11 H 0.000000 12 H 1.772492 0.000000 13 H 3.504671 2.348498 0.000000 14 H 5.366542 4.686306 2.481076 0.000000 15 H 5.874013 5.870714 4.284502 2.479897 0.000000 16 H 5.189640 6.181521 5.868315 5.353289 3.491350 17 H 5.526568 6.249272 5.901827 5.358157 3.470207 18 H 6.180094 6.756229 5.868308 4.681193 2.343661 19 C 4.182418 4.955459 5.871225 6.713911 6.006895 20 C 5.079982 6.152565 7.015620 7.608109 6.479955 21 H 5.000387 6.157884 6.770891 7.109749 5.754021 22 H 5.151239 6.407023 7.555562 8.357868 7.323345 23 H 6.096086 7.044691 7.781131 8.203254 6.929773 24 C 4.751350 5.062743 5.484634 6.032201 5.364064 25 H 5.827644 6.138498 6.447773 6.760043 5.862664 26 H 4.660071 4.629788 5.121388 5.933243 5.701963 27 H 4.580762 4.865405 4.885820 5.109066 4.273381 28 H 3.346381 4.192681 5.470564 6.680460 6.299811 29 Br 5.812829 6.333530 7.680332 8.879872 8.465644 16 17 18 19 20 16 H 0.000000 17 H 1.748631 0.000000 18 H 1.771965 1.767951 0.000000 19 C 4.440097 3.586518 5.208070 0.000000 20 C 4.164106 3.436614 5.147004 1.485911 0.000000 21 H 3.130746 2.599177 4.227146 2.089409 1.093653 22 H 4.759390 4.337436 5.970643 2.145552 1.088312 23 H 4.727138 3.712855 5.469686 2.138679 1.090667 24 C 4.611328 3.345013 4.856123 1.483152 2.582440 25 H 5.056774 3.559513 5.132092 2.137388 2.764070 26 H 5.441257 4.251253 5.599262 2.143170 3.484110 27 H 3.793776 2.511500 3.851286 2.102709 2.983516 28 H 4.823001 4.272528 5.744289 1.071349 2.215359 29 Br 7.041816 6.070342 7.755516 2.639574 3.207640 21 22 23 24 25 21 H 0.000000 22 H 1.768734 0.000000 23 H 1.770416 1.780704 0.000000 24 C 2.935401 3.490636 2.786103 0.000000 25 H 3.188942 3.732810 2.522593 1.090532 0.000000 26 H 3.930142 4.251444 3.720189 1.088155 1.780871 27 H 2.927647 3.959470 3.293083 1.097195 1.766568 28 H 2.750240 2.450259 3.046769 2.212182 3.056798 29 Br 4.260065 3.240540 3.224366 3.208817 3.280282 26 27 28 29 26 H 0.000000 27 H 1.764643 0.000000 28 H 2.458795 2.736872 0.000000 29 Br 3.192574 4.267644 2.714097 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426950 2.486358 0.146909 2 6 0 -2.730699 1.022701 -0.043623 3 6 0 -3.846622 0.615292 -0.771991 4 6 0 -4.157886 -0.732761 -0.938195 5 6 0 -3.330573 -1.692459 -0.353076 6 6 0 -2.208298 -1.334201 0.386387 7 6 0 -1.877842 0.047728 0.566178 8 8 0 -0.839060 0.410018 1.263013 9 6 0 -1.331103 -2.381909 1.018033 10 1 0 -0.311443 -2.350637 0.621453 11 1 0 -1.242323 -2.230608 2.098248 12 1 0 -1.729100 -3.383673 0.843170 13 1 0 -3.565888 -2.746428 -0.474240 14 1 0 -5.028245 -1.031202 -1.511184 15 1 0 -4.486293 1.371122 -1.219616 16 1 0 -2.391427 2.751393 1.208534 17 1 0 -1.452352 2.760056 -0.266517 18 1 0 -3.184389 3.107822 -0.335497 19 6 0 1.288681 0.490447 0.179266 20 6 0 1.638964 1.765113 0.857839 21 1 0 0.700157 2.268734 1.104990 22 1 0 2.190259 1.597188 1.781039 23 1 0 2.215035 2.417971 0.200972 24 6 0 0.803709 0.482841 -1.222335 25 1 0 1.341898 1.208383 -1.833237 26 1 0 0.879272 -0.504012 -1.674544 27 1 0 -0.255584 0.768725 -1.220445 28 1 0 1.224075 -0.408762 0.758090 29 35 0 3.739444 -0.385460 -0.261076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0713116 0.2317148 0.2093409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6573683031 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000067 -0.000002 0.000023 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15377088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2004 227. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1577. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-14 for 1919 1886. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45997834 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006808 -0.000024751 -0.000004401 2 6 -0.000004002 0.000032818 0.000004203 3 6 0.000003917 0.000006641 -0.000005204 4 6 0.000003212 0.000004274 -0.000002245 5 6 0.000005727 0.000023656 -0.000002176 6 6 -0.000010791 -0.000069342 -0.000020711 7 6 0.000051265 -0.000038639 -0.000064911 8 8 -0.000088409 0.000027815 0.000120215 9 6 -0.000001732 -0.000007645 -0.000018115 10 1 0.000000566 0.000021314 0.000021774 11 1 0.000009779 0.000015914 -0.000003896 12 1 0.000004853 0.000000355 0.000009285 13 1 0.000004645 -0.000000349 -0.000002271 14 1 0.000002402 -0.000001350 -0.000004984 15 1 -0.000001660 -0.000006231 -0.000005648 16 1 -0.000004456 0.000008042 0.000012052 17 1 0.000006188 0.000009857 -0.000018181 18 1 -0.000004403 -0.000003891 -0.000003114 19 6 0.000047340 -0.000041186 -0.000008982 20 6 -0.000000357 -0.000005625 -0.000012120 21 1 0.000028656 -0.000000251 0.000008392 22 1 0.000001767 -0.000007100 0.000009998 23 1 -0.000013820 -0.000000089 0.000004125 24 6 -0.000001704 -0.000005712 0.000010510 25 1 -0.000014322 0.000013505 0.000012682 26 1 0.000015723 -0.000018854 0.000008185 27 1 0.000001093 0.000009082 -0.000031622 28 1 -0.000033254 0.000035448 -0.000005909 29 35 -0.000001415 0.000022291 -0.000006929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120215 RMS 0.000024622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032554 RMS 0.000009763 Search for a saddle point. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00162 0.00175 0.00763 0.00844 0.01053 Eigenvalues --- 0.01424 0.01534 0.01674 0.01733 0.02054 Eigenvalues --- 0.02159 0.02170 0.02175 0.02182 0.02259 Eigenvalues --- 0.02360 0.02793 0.03155 0.03513 0.03926 Eigenvalues --- 0.04724 0.04886 0.05244 0.05315 0.06880 Eigenvalues --- 0.07065 0.07083 0.07117 0.07136 0.08023 Eigenvalues --- 0.08917 0.09554 0.10964 0.11482 0.12587 Eigenvalues --- 0.15940 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17714 0.22084 0.23442 Eigenvalues --- 0.24829 0.24901 0.24987 0.25006 0.30172 Eigenvalues --- 0.31209 0.31660 0.31827 0.32390 0.33993 Eigenvalues --- 0.34207 0.34251 0.34274 0.34307 0.34397 Eigenvalues --- 0.34573 0.34578 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38738 Eigenvalues --- 0.39652 0.43895 0.45037 0.46606 0.46978 Eigenvalues --- 0.66572 Eigenvectors required to have negative eigenvalues: D31 D33 D32 D74 D72 1 -0.26778 -0.25423 -0.25075 0.22336 0.21783 D34 D73 D36 D35 D77 1 -0.21668 0.21585 -0.20313 -0.19965 0.19215 RFO step: Lambda0=1.622281253D-03 Lambda=-2.74762089D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114381 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84770 0.00001 0.00000 0.00001 0.00001 2.84771 R2 2.06884 -0.00001 0.00000 -0.00007 -0.00007 2.06877 R3 2.06636 0.00001 0.00000 0.00008 0.00008 2.06644 R4 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R5 2.63330 0.00000 0.00000 -0.00000 -0.00000 2.63330 R6 2.70554 0.00001 0.00000 0.00000 0.00000 2.70554 R7 2.63327 -0.00000 0.00000 -0.00000 -0.00000 2.63327 R8 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63739 -0.00000 0.00000 -0.00000 -0.00000 2.63739 R10 2.04833 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R11 2.62846 0.00000 0.00000 -0.00000 -0.00000 2.62845 R12 2.05356 -0.00000 0.00000 0.00000 0.00000 2.05356 R13 2.70650 -0.00002 0.00000 0.00004 0.00004 2.70654 R14 2.84474 -0.00000 0.00000 -0.00001 -0.00001 2.84473 R15 2.46093 0.00000 0.00000 0.00001 0.00001 2.46093 R16 4.51493 -0.00001 0.00000 0.00001 0.00001 4.51493 R17 4.57024 -0.00001 0.00000 0.00000 0.00000 4.57025 R18 4.30172 0.00001 0.00000 -0.00022 -0.00022 4.30150 R19 2.06833 0.00001 0.00000 -0.00002 -0.00002 2.06831 R20 2.06805 -0.00001 0.00000 0.00001 0.00001 2.06806 R21 2.06362 0.00001 0.00000 -0.00000 -0.00000 2.06361 R22 2.80797 0.00000 0.00000 -0.00001 -0.00001 2.80796 R23 2.80275 -0.00001 0.00000 0.00001 0.00001 2.80276 R24 2.02456 0.00000 0.00000 0.00001 0.00001 2.02456 R25 4.98807 0.00001 0.00000 -0.00008 -0.00008 4.98800 R26 2.06670 -0.00000 0.00000 0.00001 0.00001 2.06672 R27 2.05661 -0.00000 0.00000 0.00000 0.00000 2.05661 R28 2.06106 -0.00000 0.00000 0.00000 0.00000 2.06106 R29 2.06081 -0.00000 0.00000 0.00000 0.00000 2.06081 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.07340 -0.00000 0.00000 -0.00001 -0.00001 2.07339 R32 5.12890 0.00001 0.00000 0.00011 0.00011 5.12902 A1 1.94366 -0.00001 0.00000 -0.00010 -0.00010 1.94356 A2 1.95516 0.00002 0.00000 0.00011 0.00011 1.95526 A3 1.93592 -0.00000 0.00000 -0.00001 -0.00001 1.93591 A4 1.85159 0.00000 0.00000 0.00003 0.00003 1.85162 A5 1.88924 0.00001 0.00000 0.00010 0.00010 1.88935 A6 1.88465 -0.00001 0.00000 -0.00013 -0.00013 1.88452 A7 2.10770 -0.00002 0.00000 -0.00001 -0.00001 2.10769 A8 2.08002 0.00002 0.00000 0.00003 0.00003 2.08005 A9 2.09506 -0.00000 0.00000 -0.00001 -0.00001 2.09505 A10 2.12241 0.00000 0.00000 0.00001 0.00001 2.12243 A11 2.07529 -0.00000 0.00000 -0.00001 -0.00001 2.07528 A12 2.08548 0.00000 0.00000 -0.00000 -0.00000 2.08548 A13 2.07466 -0.00000 0.00000 0.00000 0.00000 2.07466 A14 2.10455 0.00000 0.00000 -0.00000 -0.00000 2.10455 A15 2.10398 0.00000 0.00000 -0.00000 -0.00000 2.10398 A16 2.12241 0.00000 0.00000 -0.00001 -0.00001 2.12240 A17 2.08498 -0.00000 0.00000 0.00000 0.00000 2.08498 A18 2.07580 -0.00000 0.00000 0.00001 0.00001 2.07581 A19 2.09605 0.00000 0.00000 0.00001 0.00001 2.09606 A20 2.11061 -0.00000 0.00000 -0.00001 -0.00001 2.11059 A21 2.07650 -0.00000 0.00000 0.00000 0.00000 2.07650 A22 2.05574 -0.00000 0.00000 -0.00001 -0.00001 2.05573 A23 2.11020 0.00003 0.00000 -0.00004 -0.00004 2.11016 A24 2.11724 -0.00003 0.00000 0.00005 0.00005 2.11729 A25 2.06806 -0.00000 0.00000 -0.00007 -0.00007 2.06799 A26 2.32749 -0.00002 0.00000 0.00012 0.00012 2.32760 A27 2.09925 0.00001 0.00000 -0.00005 -0.00005 2.09920 A28 0.89911 0.00000 0.00000 0.00005 0.00005 0.89916 A29 1.25047 0.00000 0.00000 -0.00001 -0.00001 1.25046 A30 1.95082 0.00001 0.00000 -0.00005 -0.00005 1.95077 A31 1.94466 -0.00001 0.00000 0.00002 0.00002 1.94469 A32 1.93788 -0.00000 0.00000 0.00001 0.00001 1.93789 A33 1.85263 0.00000 0.00000 -0.00003 -0.00003 1.85261 A34 1.88360 -0.00001 0.00000 0.00004 0.00004 1.88364 A35 1.89067 0.00001 0.00000 -0.00000 -0.00000 1.89067 A36 1.60247 0.00000 0.00000 0.00005 0.00005 1.60252 A37 1.70852 -0.00000 0.00000 -0.00001 -0.00001 1.70850 A38 2.67114 0.00000 0.00000 -0.00002 -0.00002 2.67113 A39 2.10952 -0.00000 0.00000 -0.00003 -0.00003 2.10950 A40 2.08001 0.00001 0.00000 0.00004 0.00004 2.08005 A41 1.71325 -0.00000 0.00000 -0.00001 -0.00001 1.71324 A42 2.07893 -0.00000 0.00000 -0.00003 -0.00003 2.07890 A43 1.71555 -0.00000 0.00000 0.00000 0.00000 1.71555 A44 1.87116 -0.00001 0.00000 0.00014 0.00014 1.87130 A45 1.95459 -0.00000 0.00000 0.00000 0.00000 1.95459 A46 1.94224 0.00000 0.00000 -0.00006 -0.00006 1.94218 A47 1.89040 0.00000 0.00000 -0.00000 -0.00000 1.89040 A48 1.89005 0.00000 0.00000 -0.00004 -0.00004 1.89000 A49 1.91314 -0.00000 0.00000 -0.00003 -0.00003 1.91311 A50 1.77949 0.00000 0.00000 0.00006 0.00006 1.77956 A51 1.94400 -0.00000 0.00000 0.00001 0.00001 1.94401 A52 1.95483 -0.00000 0.00000 0.00000 0.00000 1.95484 A53 1.88886 0.00000 0.00000 -0.00001 -0.00001 1.88885 A54 1.91379 0.00000 0.00000 -0.00000 -0.00000 1.91378 A55 1.87976 -0.00000 0.00000 0.00001 0.00001 1.87977 A56 1.87975 0.00000 0.00000 -0.00001 -0.00001 1.87974 A57 2.73930 -0.00001 0.00000 0.00002 0.00002 2.73932 D1 2.11937 0.00000 0.00000 0.00304 0.00304 2.12240 D2 -0.99158 0.00000 0.00000 0.00270 0.00270 -0.98888 D3 -2.09328 0.00001 0.00000 0.00307 0.00307 -2.09021 D4 1.07896 0.00001 0.00000 0.00274 0.00274 1.08170 D5 0.01403 0.00001 0.00000 0.00298 0.00298 0.01701 D6 -3.09691 0.00001 0.00000 0.00264 0.00264 -3.09427 D7 -3.12051 0.00000 0.00000 -0.00019 -0.00019 -3.12070 D8 0.02151 0.00000 0.00000 -0.00034 -0.00034 0.02117 D9 -0.00983 -0.00000 0.00000 0.00015 0.00015 -0.00968 D10 3.13219 -0.00000 0.00000 0.00000 0.00000 3.13219 D11 3.12180 -0.00000 0.00000 0.00021 0.00021 3.12201 D12 -0.01695 -0.00001 0.00000 0.00018 0.00018 -0.01677 D13 0.01063 -0.00000 0.00000 -0.00012 -0.00012 0.01051 D14 -3.12812 -0.00001 0.00000 -0.00016 -0.00016 -3.12827 D15 0.00501 0.00000 0.00000 -0.00005 -0.00005 0.00496 D16 -3.13773 0.00000 0.00000 -0.00015 -0.00015 -3.13788 D17 -3.13701 0.00000 0.00000 0.00010 0.00010 -3.13691 D18 0.00343 0.00000 0.00000 -0.00000 -0.00000 0.00343 D19 -0.00131 -0.00000 0.00000 -0.00007 -0.00007 -0.00138 D20 3.13862 -0.00000 0.00000 -0.00008 -0.00008 3.13854 D21 3.14143 -0.00000 0.00000 0.00003 0.00003 3.14145 D22 -0.00182 0.00000 0.00000 0.00002 0.00002 -0.00180 D23 0.00254 -0.00000 0.00000 0.00009 0.00009 0.00263 D24 3.13499 0.00001 0.00000 -0.00021 -0.00021 3.13478 D25 -3.13741 -0.00000 0.00000 0.00010 0.00010 -3.13731 D26 -0.00496 0.00000 0.00000 -0.00021 -0.00021 -0.00516 D27 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00707 D28 3.13166 0.00001 0.00000 0.00004 0.00004 3.13170 D29 -3.13971 -0.00000 0.00000 0.00030 0.00030 -3.13940 D30 -0.00097 0.00000 0.00000 0.00034 0.00034 -0.00063 D31 2.06201 -0.00002 0.00000 0.00298 0.00298 2.06499 D32 -2.15153 -0.00001 0.00000 0.00293 0.00293 -2.14860 D33 -0.04235 -0.00001 0.00000 0.00295 0.00295 -0.03940 D34 -1.08862 -0.00001 0.00000 0.00268 0.00268 -1.08594 D35 0.98103 -0.00000 0.00000 0.00263 0.00263 0.98366 D36 3.09020 -0.00001 0.00000 0.00265 0.00265 3.09285 D37 -1.66291 0.00003 0.00000 -0.00033 -0.00033 -1.66324 D38 -0.57162 0.00003 0.00000 -0.00030 -0.00030 -0.57192 D39 -2.19222 0.00003 0.00000 -0.00031 -0.00031 -2.19253 D40 1.48163 0.00002 0.00000 -0.00036 -0.00036 1.48127 D41 2.57292 0.00002 0.00000 -0.00034 -0.00034 2.57258 D42 0.95232 0.00002 0.00000 -0.00035 -0.00035 0.95197 D43 2.41389 -0.00002 0.00000 -0.00008 -0.00008 2.41382 D44 0.29320 -0.00002 0.00000 -0.00006 -0.00006 0.29314 D45 -1.91338 -0.00002 0.00000 -0.00001 -0.00001 -1.91338 D46 0.24097 0.00000 0.00000 -0.00028 -0.00028 0.24070 D47 -1.87972 0.00001 0.00000 -0.00026 -0.00026 -1.87998 D48 2.19689 0.00001 0.00000 -0.00020 -0.00020 2.19668 D49 -1.99605 -0.00001 0.00000 0.00055 0.00055 -1.99550 D50 -0.33765 -0.00000 0.00000 0.00039 0.00039 -0.33725 D51 0.00527 -0.00000 0.00000 0.00048 0.00048 0.00576 D52 1.79987 -0.00002 0.00000 -0.00009 -0.00009 1.79977 D53 -0.47048 0.00000 0.00000 -0.00022 -0.00022 -0.47070 D54 -0.44722 -0.00000 0.00000 0.00050 0.00050 -0.44672 D55 1.62400 -0.00000 0.00000 0.00059 0.00059 1.62459 D56 -2.51101 -0.00000 0.00000 0.00051 0.00051 -2.51050 D57 1.30350 -0.00000 0.00000 0.00052 0.00052 1.30402 D58 -2.90846 -0.00000 0.00000 0.00060 0.00060 -2.90786 D59 -0.76029 -0.00000 0.00000 0.00052 0.00052 -0.75977 D60 -1.65291 -0.00001 0.00000 0.00061 0.00061 -1.65230 D61 0.41831 -0.00001 0.00000 0.00070 0.00070 0.41901 D62 2.56648 -0.00001 0.00000 0.00062 0.00062 2.56710 D63 3.13265 -0.00001 0.00000 0.00051 0.00051 3.13316 D64 -1.07931 -0.00001 0.00000 0.00059 0.00059 -1.07871 D65 1.06886 -0.00001 0.00000 0.00051 0.00051 1.06937 D66 2.37751 0.00001 0.00000 -0.00159 -0.00159 2.37592 D67 -1.75519 0.00001 0.00000 -0.00159 -0.00159 -1.75677 D68 0.31434 0.00001 0.00000 -0.00160 -0.00160 0.31274 D69 0.68634 0.00001 0.00000 -0.00164 -0.00164 0.68470 D70 2.83683 0.00001 0.00000 -0.00163 -0.00163 2.83519 D71 -1.37683 0.00001 0.00000 -0.00165 -0.00165 -1.37848 D72 -2.64032 0.00002 0.00000 -0.00173 -0.00173 -2.64205 D73 -0.48983 0.00002 0.00000 -0.00172 -0.00172 -0.49156 D74 1.57970 0.00002 0.00000 -0.00174 -0.00174 1.57796 D75 -1.14156 0.00001 0.00000 -0.00162 -0.00162 -1.14318 D76 1.00893 0.00001 0.00000 -0.00162 -0.00162 1.00732 D77 3.07846 0.00002 0.00000 -0.00163 -0.00163 3.07683 D78 3.07572 0.00000 0.00000 0.00001 0.00001 3.07573 D79 0.45169 0.00000 0.00000 -0.00050 -0.00050 0.45118 D80 -1.66059 0.00001 0.00000 -0.00059 -0.00059 -1.66118 D81 2.54907 0.00000 0.00000 -0.00052 -0.00052 2.54854 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005451 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy= 6.402767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001344 0.001036 0.000324 2 6 0 -0.000851 0.000800 1.507265 3 6 0 1.196804 0.000904 2.219592 4 6 0 1.217935 -0.024105 3.612674 5 6 0 0.006245 -0.055860 4.304506 6 6 0 -1.214163 -0.061389 3.637255 7 6 0 -1.250078 -0.037423 2.205666 8 8 0 -2.378985 -0.053002 1.556639 9 6 0 -2.512057 -0.104603 4.398657 10 1 0 -3.122598 0.784187 4.210956 11 1 0 -3.122684 -0.962050 4.099376 12 1 0 -2.333612 -0.168780 5.474084 13 1 0 0.011557 -0.078426 5.390954 14 1 0 2.159253 -0.020153 4.150086 15 1 0 2.134405 0.021298 1.670671 16 1 0 -0.535625 -0.867345 -0.398334 17 1 0 -0.504796 0.881000 -0.409513 18 1 0 1.018482 -0.016070 -0.389948 19 6 0 -3.510021 2.018932 1.187693 20 6 0 -3.853276 1.637585 -0.206822 21 1 0 -3.103363 0.913883 -0.538451 22 1 0 -4.833204 1.168574 -0.271579 23 1 0 -3.815278 2.499784 -0.873700 24 6 0 -2.370905 2.925811 1.470064 25 1 0 -2.308922 3.727588 0.733468 26 1 0 -2.426568 3.351119 2.470112 27 1 0 -1.443917 2.342266 1.406839 28 1 0 -3.979674 1.503209 2.000869 29 35 0 -5.473529 3.733774 1.601330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506942 0.000000 3 C 2.522045 1.393480 0.000000 4 C 3.812656 2.432859 1.393467 0.000000 5 C 4.304565 2.797823 2.401565 1.395647 0.000000 6 C 3.834331 2.452111 2.797572 2.432507 1.390917 7 C 2.534630 1.431710 2.447222 2.840940 2.446185 8 O 2.842220 2.379255 3.637125 4.143180 3.638695 9 C 5.065588 3.831111 4.302918 3.812753 2.520533 10 H 5.299527 4.203445 4.820404 4.455503 3.241002 11 H 5.241425 4.170367 4.808206 4.467391 3.263963 12 H 5.952341 4.605017 4.804617 4.012388 2.618319 13 H 5.391231 3.884516 3.386538 2.149553 1.086695 14 H 4.678585 3.413355 2.157211 1.083932 2.158834 15 H 2.711437 2.141597 1.086658 2.147872 3.387049 16 H 1.094746 2.161242 3.257100 4.458050 4.803002 17 H 1.093511 2.168582 3.253029 4.468221 4.833305 18 H 1.092085 2.153774 2.615681 4.007597 4.802510 19 C 4.218124 4.060697 5.224122 5.692811 5.136479 20 C 4.190297 4.523090 5.836910 6.562541 6.173795 21 H 3.278123 3.826781 5.189583 6.065086 5.836463 22 H 4.978349 5.280116 6.628000 7.288771 6.772006 23 H 4.642602 5.144295 6.397955 7.199361 6.924534 24 C 4.040949 3.764868 4.673908 5.115911 4.751344 25 H 4.444054 4.451394 5.327931 5.899470 5.694453 26 H 4.817118 4.246859 4.941206 5.097056 4.570677 27 H 3.088796 2.752270 3.621595 4.189376 4.031185 28 H 4.699555 4.281578 5.394505 5.652056 4.860555 29 Br 6.814791 6.625266 7.668762 7.933652 7.190022 6 7 8 9 10 6 C 0.000000 7 C 1.432240 0.000000 8 O 2.384501 1.302270 0.000000 9 C 1.505367 2.531070 2.845600 0.000000 10 H 2.164777 2.864012 2.880842 1.094505 0.000000 11 H 2.160370 2.819171 2.800887 1.094372 1.749799 12 H 2.153750 3.445846 3.919418 1.092018 1.768088 13 H 2.139658 3.426290 4.518551 2.711819 3.458240 14 H 3.412423 3.924871 5.227107 4.678681 5.343091 15 H 3.884224 3.427010 4.515441 5.389561 5.888220 16 H 4.170846 2.824894 2.807677 5.243966 5.537648 17 H 4.215166 2.870210 2.872403 5.302736 5.311403 18 H 4.604902 3.447323 3.915782 5.950066 6.241577 19 C 3.949564 3.220591 2.389200 3.976886 3.288588 20 C 4.962697 3.924588 2.853317 5.103385 4.558393 21 H 4.685804 3.445261 2.418470 5.075628 4.751217 22 H 5.467106 4.519951 3.295121 5.368409 4.813216 23 H 5.802941 4.743434 3.806075 6.023203 5.410805 24 C 3.867575 3.252402 2.980082 4.216633 3.558664 25 H 4.897634 4.178974 3.869804 5.306653 4.628024 26 H 3.804912 3.596704 3.524874 3.958359 3.178700 27 H 3.287111 2.517661 2.575675 4.009871 3.620587 28 H 3.574042 3.141048 2.276256 3.238572 2.477107 29 Br 6.057264 5.694268 4.890591 5.597186 4.586620 11 12 13 14 15 11 H 0.000000 12 H 1.772493 0.000000 13 H 3.503202 2.348380 0.000000 14 H 5.365501 4.686245 2.481078 0.000000 15 H 5.873888 5.870711 4.284499 2.479886 0.000000 16 H 5.189532 6.181103 5.868360 5.354272 3.492782 17 H 5.529941 6.250065 5.901909 5.357161 3.468664 18 H 6.180466 6.756236 5.868272 4.681163 2.343679 19 C 4.184995 4.954106 5.870930 6.713740 6.006942 20 C 5.082836 6.151832 7.015463 7.607973 6.479945 21 H 5.002894 6.157536 6.770912 7.109848 5.754228 22 H 5.154676 6.406958 7.555858 8.358149 7.323671 23 H 6.098809 7.043503 7.780599 8.202654 6.929318 24 C 4.753306 5.060639 5.484063 6.031878 5.364164 25 H 5.829601 6.136426 6.446901 6.758952 5.861577 26 H 4.662886 4.628409 5.122260 5.934436 5.703445 27 H 4.581104 4.862035 4.883781 5.107765 4.273276 28 H 3.348981 4.191454 5.470299 6.680284 6.299766 29 Br 5.815279 6.331448 7.679862 8.879611 8.465692 16 17 18 19 20 16 H 0.000000 17 H 1.748652 0.000000 18 H 1.772001 1.767906 0.000000 19 C 4.437692 3.588501 5.209369 0.000000 20 C 4.161509 3.438870 5.148023 1.485908 0.000000 21 H 3.128207 2.601972 4.228057 2.089517 1.093661 22 H 4.757123 4.340144 5.971568 2.145553 1.088313 23 H 4.724368 3.714193 5.470720 2.138631 1.090667 24 C 4.609468 3.346106 4.858215 1.483155 2.582420 25 H 5.053609 3.558700 5.133095 2.137397 2.763564 26 H 5.440504 4.252874 5.602346 2.143174 3.483916 27 H 3.792789 2.513241 3.854037 2.102702 2.984207 28 H 4.820495 4.274560 5.745066 1.071353 2.215386 29 Br 7.039307 6.072077 7.757108 2.639534 3.207591 21 22 23 24 25 21 H 0.000000 22 H 1.768740 0.000000 23 H 1.770395 1.780686 0.000000 24 C 2.935725 3.490576 2.785847 0.000000 25 H 3.188394 3.732382 2.521825 1.090533 0.000000 26 H 3.930602 4.251150 3.719458 1.088156 1.780871 27 H 2.928856 3.960039 3.293786 1.097191 1.766573 28 H 2.750159 2.450411 3.046856 2.212168 3.057054 29 Br 4.260064 3.240070 3.224640 3.208787 3.281457 26 27 28 29 26 H 0.000000 27 H 1.764635 0.000000 28 H 2.459085 2.736229 0.000000 29 Br 3.191423 4.267539 2.714158 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.427299 2.486362 0.146871 2 6 0 -2.730880 1.022642 -0.043481 3 6 0 -3.846659 0.615032 -0.771957 4 6 0 -4.157674 -0.733071 -0.938208 5 6 0 -3.330219 -1.692640 -0.353080 6 6 0 -2.207999 -1.334193 0.386371 7 6 0 -1.877805 0.047810 0.566239 8 8 0 -0.839062 0.410325 1.263020 9 6 0 -1.330807 -2.381756 1.018254 10 1 0 -0.310369 -2.348518 0.623867 11 1 0 -1.244462 -2.232012 2.098889 12 1 0 -1.727147 -3.383757 0.841022 13 1 0 -3.565383 -2.746646 -0.474223 14 1 0 -5.028005 -1.031646 -1.511170 15 1 0 -4.486499 1.370758 -1.219516 16 1 0 -2.388956 2.750817 1.208504 17 1 0 -1.453988 2.760848 -0.269170 18 1 0 -3.186358 3.107674 -0.333181 19 6 0 1.288641 0.490536 0.179174 20 6 0 1.638928 1.765447 0.857276 21 1 0 0.700185 2.269005 1.104835 22 1 0 2.190797 1.597887 1.780200 23 1 0 2.214501 2.418253 0.199922 24 6 0 0.803603 0.482460 -1.222405 25 1 0 1.340620 1.208966 -1.833194 26 1 0 0.880678 -0.504182 -1.674821 27 1 0 -0.256135 0.766677 -1.220387 28 1 0 1.223983 -0.408480 0.758300 29 35 0 3.739373 -0.385429 -0.260982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0713022 0.2317252 0.2093474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6652363690 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000050 -0.000004 -0.000025 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15377088. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1243 887. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-14 for 1905 1887. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45997773 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007687 -0.000020269 -0.000002430 2 6 -0.000000112 0.000067318 0.000005773 3 6 0.000007089 -0.000010527 -0.000005711 4 6 0.000005037 0.000000044 -0.000002691 5 6 0.000006198 0.000032025 -0.000004764 6 6 -0.000014343 -0.000091283 -0.000029918 7 6 0.000050923 -0.000038102 -0.000072835 8 8 -0.000090234 0.000016086 0.000137039 9 6 -0.000001742 0.000021518 -0.000024919 10 1 0.000004557 0.000016280 0.000027620 11 1 0.000002297 0.000007872 -0.000001006 12 1 0.000004483 -0.000010653 0.000008189 13 1 0.000003748 0.000002865 -0.000003271 14 1 0.000002502 0.000001165 -0.000004695 15 1 -0.000000913 -0.000004162 -0.000005102 16 1 -0.000002201 -0.000000742 0.000003330 17 1 0.000003506 -0.000000222 -0.000005751 18 1 -0.000003732 -0.000002147 -0.000002280 19 6 0.000062680 -0.000037721 -0.000010232 20 6 -0.000009196 -0.000006118 -0.000021368 21 1 0.000031458 0.000003054 0.000021475 22 1 0.000003576 -0.000011403 0.000010856 23 1 -0.000016861 0.000000104 0.000002597 24 6 -0.000006437 0.000001951 0.000004459 25 1 -0.000018490 0.000017762 0.000016899 26 1 0.000019602 -0.000024604 0.000010354 27 1 0.000004812 0.000006668 -0.000031331 28 1 -0.000038848 0.000040482 -0.000010431 29 35 -0.000001671 0.000022760 -0.000009857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137039 RMS 0.000028364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039564 RMS 0.000010824 Search for a saddle point. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00133 0.00173 0.00757 0.00837 0.01052 Eigenvalues --- 0.01418 0.01539 0.01668 0.01728 0.02051 Eigenvalues --- 0.02153 0.02164 0.02170 0.02175 0.02184 Eigenvalues --- 0.02345 0.02777 0.03155 0.03513 0.03925 Eigenvalues --- 0.04724 0.04886 0.05244 0.05315 0.06878 Eigenvalues --- 0.07063 0.07081 0.07107 0.07132 0.08020 Eigenvalues --- 0.08915 0.09554 0.10964 0.11481 0.12587 Eigenvalues --- 0.15931 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17712 0.22083 0.23440 Eigenvalues --- 0.24833 0.24901 0.24988 0.25011 0.30172 Eigenvalues --- 0.31208 0.31660 0.31827 0.32391 0.33993 Eigenvalues --- 0.34207 0.34251 0.34273 0.34307 0.34397 Eigenvalues --- 0.34573 0.34578 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38740 Eigenvalues --- 0.39653 0.43895 0.45037 0.46606 0.46978 Eigenvalues --- 0.66572 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D6 D1 1 -0.38836 -0.38365 -0.37662 -0.37583 -0.37190 D5 D35 D36 D34 D32 1 -0.37111 -0.12256 -0.11078 -0.10599 -0.09864 RFO step: Lambda0=1.326968359D-03 Lambda=-5.65922461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771844 RMS(Int)= 0.00006760 Iteration 2 RMS(Cart)= 0.00007001 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84771 -0.00000 0.00000 0.00007 0.00007 2.84778 R2 2.06877 -0.00000 0.00000 0.00029 0.00029 2.06906 R3 2.06644 0.00000 0.00000 -0.00033 -0.00033 2.06611 R4 2.06374 0.00000 0.00000 -0.00002 -0.00002 2.06372 R5 2.63330 0.00000 0.00000 -0.00000 -0.00000 2.63329 R6 2.70554 0.00002 0.00000 -0.00001 -0.00001 2.70553 R7 2.63327 -0.00000 0.00000 0.00006 0.00006 2.63333 R8 2.05349 0.00000 0.00000 -0.00000 -0.00000 2.05348 R9 2.63739 -0.00000 0.00000 -0.00001 -0.00001 2.63738 R10 2.04833 0.00000 0.00000 -0.00000 -0.00000 2.04833 R11 2.62845 0.00001 0.00000 0.00002 0.00002 2.62847 R12 2.05356 -0.00000 0.00000 0.00001 0.00001 2.05356 R13 2.70654 -0.00003 0.00000 -0.00018 -0.00018 2.70636 R14 2.84473 0.00000 0.00000 -0.00003 -0.00003 2.84470 R15 2.46093 -0.00000 0.00000 0.00002 0.00002 2.46095 R16 4.51493 -0.00000 0.00000 -0.00100 -0.00100 4.51393 R17 4.57025 -0.00002 0.00000 -0.00002 -0.00002 4.57023 R18 4.30150 0.00001 0.00000 0.00129 0.00129 4.30279 R19 2.06831 0.00001 0.00000 0.00029 0.00029 2.06860 R20 2.06806 -0.00000 0.00000 -0.00027 -0.00027 2.06779 R21 2.06361 0.00001 0.00000 0.00006 0.00006 2.06367 R22 2.80796 0.00000 0.00000 0.00002 0.00002 2.80798 R23 2.80276 -0.00000 0.00000 -0.00008 -0.00008 2.80268 R24 2.02456 0.00000 0.00000 -0.00006 -0.00006 2.02450 R25 4.98800 0.00001 0.00000 0.00087 0.00087 4.98887 R26 2.06672 -0.00000 0.00000 -0.00008 -0.00008 2.06664 R27 2.05661 -0.00000 0.00000 -0.00002 -0.00002 2.05659 R28 2.06106 -0.00000 0.00000 -0.00002 -0.00002 2.06104 R29 2.06081 -0.00000 0.00000 -0.00001 -0.00001 2.06080 R30 2.05632 -0.00000 0.00000 0.00000 0.00000 2.05632 R31 2.07339 0.00000 0.00000 -0.00004 -0.00004 2.07335 R32 5.12902 0.00001 0.00000 -0.00096 -0.00096 5.12806 A1 1.94356 -0.00000 0.00000 0.00022 0.00022 1.94378 A2 1.95526 0.00001 0.00000 -0.00008 -0.00008 1.95518 A3 1.93591 -0.00000 0.00000 0.00003 0.00003 1.93594 A4 1.85162 0.00000 0.00000 -0.00016 -0.00016 1.85145 A5 1.88935 0.00000 0.00000 -0.00058 -0.00058 1.88877 A6 1.88452 -0.00000 0.00000 0.00055 0.00055 1.88508 A7 2.10769 -0.00002 0.00000 0.00003 0.00003 2.10771 A8 2.08005 0.00002 0.00000 0.00002 0.00002 2.08007 A9 2.09505 0.00000 0.00000 -0.00007 -0.00007 2.09498 A10 2.12243 -0.00000 0.00000 -0.00001 -0.00001 2.12242 A11 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A12 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 A13 2.07466 -0.00000 0.00000 0.00001 0.00001 2.07467 A14 2.10455 0.00000 0.00000 0.00002 0.00002 2.10456 A15 2.10398 0.00000 0.00000 -0.00002 -0.00002 2.10396 A16 2.12240 0.00001 0.00000 -0.00003 -0.00003 2.12237 A17 2.08498 -0.00000 0.00000 0.00001 0.00001 2.08499 A18 2.07581 -0.00000 0.00000 0.00002 0.00002 2.07582 A19 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A20 2.11059 -0.00001 0.00000 0.00017 0.00017 2.11076 A21 2.07650 0.00000 0.00000 -0.00016 -0.00016 2.07634 A22 2.05573 -0.00000 0.00000 0.00010 0.00010 2.05583 A23 2.11016 0.00004 0.00000 0.00025 0.00025 2.11041 A24 2.11729 -0.00004 0.00000 -0.00035 -0.00035 2.11694 A25 2.06799 -0.00000 0.00000 0.00046 0.00046 2.06845 A26 2.32760 -0.00002 0.00000 -0.00112 -0.00112 2.32649 A27 2.09920 0.00001 0.00000 0.00053 0.00053 2.09973 A28 0.89916 -0.00000 0.00000 -0.00013 -0.00013 0.89903 A29 1.25046 -0.00000 0.00000 0.00027 0.00027 1.25072 A30 1.95077 0.00002 0.00000 0.00012 0.00012 1.95089 A31 1.94469 -0.00000 0.00000 -0.00038 -0.00038 1.94431 A32 1.93789 -0.00000 0.00000 0.00009 0.00009 1.93798 A33 1.85261 0.00000 0.00000 0.00012 0.00012 1.85273 A34 1.88364 -0.00001 0.00000 -0.00049 -0.00049 1.88315 A35 1.89067 -0.00000 0.00000 0.00055 0.00055 1.89122 A36 1.60252 0.00000 0.00000 -0.00019 -0.00019 1.60233 A37 1.70850 0.00000 0.00000 -0.00018 -0.00018 1.70833 A38 2.67113 0.00000 0.00000 0.00022 0.00022 2.67135 A39 2.10950 -0.00000 0.00000 -0.00003 -0.00003 2.10947 A40 2.08005 0.00000 0.00000 -0.00002 -0.00002 2.08003 A41 1.71324 -0.00000 0.00000 0.00021 0.00021 1.71345 A42 2.07890 0.00000 0.00000 0.00018 0.00018 2.07907 A43 1.71555 -0.00000 0.00000 -0.00004 -0.00004 1.71551 A44 1.87130 -0.00001 0.00000 -0.00066 -0.00066 1.87064 A45 1.95459 0.00000 0.00000 -0.00007 -0.00007 1.95452 A46 1.94218 0.00000 0.00000 0.00028 0.00028 1.94246 A47 1.89040 0.00000 0.00000 0.00005 0.00005 1.89045 A48 1.89000 0.00001 0.00000 0.00025 0.00025 1.89026 A49 1.91311 -0.00000 0.00000 0.00014 0.00014 1.91325 A50 1.77956 0.00001 0.00000 -0.00072 -0.00072 1.77884 A51 1.94401 -0.00000 0.00000 -0.00018 -0.00018 1.94383 A52 1.95484 -0.00000 0.00000 0.00007 0.00007 1.95491 A53 1.88885 0.00000 0.00000 0.00009 0.00009 1.88894 A54 1.91378 0.00000 0.00000 0.00002 0.00002 1.91381 A55 1.87977 -0.00000 0.00000 -0.00029 -0.00029 1.87949 A56 1.87974 -0.00000 0.00000 0.00029 0.00029 1.88003 A57 2.73932 -0.00000 0.00000 -0.00020 -0.00020 2.73912 D1 2.12240 -0.00000 0.00000 -0.02012 -0.02012 2.10228 D2 -0.98888 0.00000 0.00000 -0.01926 -0.01926 -1.00814 D3 -2.09021 0.00000 0.00000 -0.02023 -0.02023 -2.11044 D4 1.08170 0.00001 0.00000 -0.01937 -0.01937 1.06233 D5 0.01701 -0.00000 0.00000 -0.01955 -0.01955 -0.00254 D6 -3.09427 0.00000 0.00000 -0.01870 -0.01870 -3.11297 D7 -3.12070 0.00000 0.00000 0.00094 0.00094 -3.11976 D8 0.02117 0.00000 0.00000 0.00121 0.00121 0.02238 D9 -0.00968 -0.00000 0.00000 0.00008 0.00008 -0.00960 D10 3.13219 -0.00000 0.00000 0.00035 0.00035 3.13254 D11 3.12201 -0.00001 0.00000 -0.00083 -0.00083 3.12118 D12 -0.01677 -0.00001 0.00000 -0.00070 -0.00070 -0.01747 D13 0.01051 -0.00000 0.00000 0.00002 0.00002 0.01053 D14 -3.12827 -0.00001 0.00000 0.00015 0.00015 -3.12813 D15 0.00496 0.00000 0.00000 -0.00002 -0.00002 0.00493 D16 -3.13788 0.00000 0.00000 0.00006 0.00006 -3.13783 D17 -3.13691 0.00000 0.00000 -0.00029 -0.00029 -3.13721 D18 0.00343 0.00000 0.00000 -0.00021 -0.00021 0.00322 D19 -0.00138 0.00000 0.00000 -0.00014 -0.00014 -0.00152 D20 3.13854 0.00000 0.00000 -0.00015 -0.00015 3.13840 D21 3.14145 -0.00000 0.00000 -0.00022 -0.00022 3.14124 D22 -0.00180 0.00000 0.00000 -0.00023 -0.00023 -0.00203 D23 0.00263 -0.00000 0.00000 0.00024 0.00024 0.00287 D24 3.13478 0.00001 0.00000 0.00144 0.00144 3.13622 D25 -3.13731 -0.00001 0.00000 0.00025 0.00025 -3.13706 D26 -0.00516 0.00000 0.00000 0.00145 0.00145 -0.00371 D27 -0.00707 0.00000 0.00000 -0.00018 -0.00018 -0.00725 D28 3.13170 0.00001 0.00000 -0.00031 -0.00031 3.13139 D29 -3.13940 -0.00001 0.00000 -0.00136 -0.00136 -3.14076 D30 -0.00063 -0.00000 0.00000 -0.00148 -0.00148 -0.00212 D31 2.06499 -0.00002 0.00000 -0.01968 -0.01968 2.04531 D32 -2.14860 -0.00001 0.00000 -0.01970 -0.01970 -2.16830 D33 -0.03940 -0.00002 0.00000 -0.01920 -0.01920 -0.05860 D34 -1.08594 -0.00001 0.00000 -0.01850 -0.01850 -1.10444 D35 0.98366 -0.00000 0.00000 -0.01851 -0.01851 0.96514 D36 3.09285 -0.00001 0.00000 -0.01802 -0.01802 3.07484 D37 -1.66324 0.00003 0.00000 0.00204 0.00204 -1.66120 D38 -0.57192 0.00003 0.00000 0.00208 0.00208 -0.56984 D39 -2.19253 0.00003 0.00000 0.00187 0.00187 -2.19067 D40 1.48127 0.00003 0.00000 0.00217 0.00217 1.48344 D41 2.57258 0.00002 0.00000 0.00221 0.00221 2.57480 D42 0.95197 0.00003 0.00000 0.00200 0.00200 0.95397 D43 2.41382 -0.00002 0.00000 -0.00017 -0.00017 2.41365 D44 0.29314 -0.00002 0.00000 -0.00009 -0.00009 0.29306 D45 -1.91338 -0.00002 0.00000 0.00011 0.00011 -1.91327 D46 0.24070 0.00000 0.00000 0.00155 0.00155 0.24224 D47 -1.87998 0.00000 0.00000 0.00163 0.00163 -1.87835 D48 2.19668 0.00000 0.00000 0.00183 0.00183 2.19851 D49 -1.99550 -0.00002 0.00000 -0.00357 -0.00357 -1.99907 D50 -0.33725 -0.00001 0.00000 -0.00218 -0.00218 -0.33943 D51 0.00576 -0.00001 0.00000 -0.00268 -0.00268 0.00307 D52 1.79977 -0.00002 0.00000 -0.00053 -0.00053 1.79924 D53 -0.47070 0.00000 0.00000 0.00060 0.00060 -0.47010 D54 -0.44672 -0.00000 0.00000 -0.00289 -0.00289 -0.44960 D55 1.62459 -0.00001 0.00000 -0.00329 -0.00329 1.62131 D56 -2.51050 -0.00000 0.00000 -0.00295 -0.00295 -2.51345 D57 1.30402 -0.00000 0.00000 -0.00322 -0.00322 1.30080 D58 -2.90786 -0.00000 0.00000 -0.00362 -0.00362 -2.91147 D59 -0.75977 -0.00000 0.00000 -0.00328 -0.00328 -0.76305 D60 -1.65230 -0.00001 0.00000 -0.00405 -0.00404 -1.65634 D61 0.41901 -0.00001 0.00000 -0.00444 -0.00444 0.41457 D62 2.56710 -0.00001 0.00000 -0.00410 -0.00410 2.56300 D63 3.13316 -0.00001 0.00000 -0.00313 -0.00313 3.13003 D64 -1.07871 -0.00001 0.00000 -0.00353 -0.00353 -1.08224 D65 1.06937 -0.00001 0.00000 -0.00319 -0.00319 1.06618 D66 2.37592 0.00001 0.00000 0.01085 0.01085 2.38676 D67 -1.75677 0.00001 0.00000 0.01079 0.01079 -1.74598 D68 0.31274 0.00001 0.00000 0.01125 0.01125 0.32399 D69 0.68470 0.00001 0.00000 0.01119 0.01119 0.69588 D70 2.83519 0.00001 0.00000 0.01114 0.01114 2.84633 D71 -1.37848 0.00001 0.00000 0.01159 0.01159 -1.36689 D72 -2.64205 0.00002 0.00000 0.01199 0.01199 -2.63006 D73 -0.49156 0.00002 0.00000 0.01194 0.01194 -0.47962 D74 1.57796 0.00002 0.00000 0.01240 0.01240 1.59036 D75 -1.14318 0.00002 0.00000 0.01096 0.01096 -1.13222 D76 1.00732 0.00002 0.00000 0.01091 0.01091 1.01823 D77 3.07683 0.00002 0.00000 0.01137 0.01137 3.08820 D78 3.07573 0.00000 0.00000 0.00021 0.00021 3.07594 D79 0.45118 0.00001 0.00000 0.00275 0.00274 0.45393 D80 -1.66118 0.00001 0.00000 0.00318 0.00318 -1.65800 D81 2.54854 0.00001 0.00000 0.00284 0.00284 2.55138 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.037327 0.001800 NO RMS Displacement 0.007719 0.001200 NO Predicted change in Energy= 3.595282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002364 0.001452 0.001143 2 6 0 -0.001508 0.001445 1.508121 3 6 0 1.196297 0.001012 2.220190 4 6 0 1.217718 -0.024915 3.613283 5 6 0 0.006180 -0.057025 4.305353 6 6 0 -1.214362 -0.061849 3.638322 7 6 0 -1.250538 -0.037066 2.206848 8 8 0 -2.379795 -0.052328 1.558407 9 6 0 -2.512266 -0.103596 4.399755 10 1 0 -3.113437 0.794784 4.227189 11 1 0 -3.131901 -0.949342 4.086537 12 1 0 -2.334094 -0.186938 5.473943 13 1 0 0.011709 -0.080444 5.391786 14 1 0 2.159140 -0.021320 4.150517 15 1 0 2.133778 0.021963 1.671087 16 1 0 -0.519667 -0.877329 -0.397545 17 1 0 -0.523077 0.871165 -0.408550 18 1 0 1.017488 0.003682 -0.389404 19 6 0 -3.509419 2.019301 1.186856 20 6 0 -3.853204 1.635872 -0.206971 21 1 0 -3.101751 0.913543 -0.537976 22 1 0 -4.832010 1.164341 -0.270191 23 1 0 -3.817850 2.497333 -0.874926 24 6 0 -2.369505 2.925652 1.467474 25 1 0 -2.313835 3.732472 0.735908 26 1 0 -2.418647 3.344087 2.470760 27 1 0 -1.442205 2.343927 1.393363 28 1 0 -3.979970 1.505894 2.000934 29 35 0 -5.471670 3.736767 1.598522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506978 0.000000 3 C 2.522094 1.393478 0.000000 4 C 3.812723 2.432883 1.393499 0.000000 5 C 4.304616 2.797854 2.401594 1.395642 0.000000 6 C 3.834322 2.452097 2.797558 2.432490 1.390926 7 C 2.534671 1.431705 2.447168 2.840862 2.446111 8 O 2.842559 2.379426 3.637202 4.143111 3.638490 9 C 5.065415 3.830990 4.302893 3.812809 2.520645 10 H 5.307318 4.207948 4.819952 4.450584 3.234764 11 H 5.233398 4.165523 4.808297 4.471881 3.269810 12 H 5.951806 4.604801 4.804779 4.012939 2.619038 13 H 5.391284 3.884551 3.386577 2.149561 1.086700 14 H 4.678668 3.413382 2.157251 1.083932 2.158816 15 H 2.711501 2.141594 1.086657 2.147903 3.387074 16 H 1.094902 2.161549 3.250931 4.453298 4.802776 17 H 1.093339 2.168426 3.259400 4.473083 4.833480 18 H 1.092076 2.153824 2.615713 4.007794 4.802829 19 C 4.216286 4.059605 5.223508 5.693171 5.137663 20 C 4.188509 4.521997 5.836210 6.562531 6.174286 21 H 3.275478 3.824910 5.187814 6.063949 5.836015 22 H 4.975079 5.277164 6.625392 7.286626 6.770185 23 H 4.642720 5.145175 6.399456 7.201577 6.926993 24 C 4.037874 3.762983 4.672799 5.116495 4.753294 25 H 4.450089 4.456874 5.333659 5.905008 5.699447 26 H 4.807352 4.235857 4.930188 5.087110 4.562135 27 H 3.081981 2.752453 3.624167 4.196981 4.042533 28 H 4.699346 4.281867 5.395043 5.653230 4.862351 29 Br 6.813039 6.624460 7.668384 7.934572 7.192122 6 7 8 9 10 6 C 0.000000 7 C 1.432146 0.000000 8 O 2.384192 1.302278 0.000000 9 C 1.505350 2.530855 2.844896 0.000000 10 H 2.164965 2.871262 2.894517 1.094656 0.000000 11 H 2.159976 2.811584 2.785989 1.094230 1.749886 12 H 2.153822 3.445354 3.918115 1.092049 1.767922 13 H 2.139680 3.426220 4.518282 2.712032 3.448021 14 H 3.412404 3.924794 5.227038 4.678774 5.335914 15 H 3.884209 3.426969 4.515591 5.389538 5.887629 16 H 4.175624 2.832504 2.822491 5.251971 5.559836 17 H 4.210174 2.862584 2.858175 5.294037 5.310921 18 H 4.605217 3.447626 3.916458 5.950354 6.245264 19 C 3.950716 3.220492 2.388671 3.977904 3.301495 20 C 4.963067 3.924170 2.852633 5.103507 4.573452 21 H 4.685627 3.444518 2.418461 5.075751 4.766659 22 H 5.465107 4.517304 3.292022 5.366308 4.828715 23 H 5.804909 4.744638 3.806558 6.024254 5.424615 24 C 3.869380 3.252146 2.979386 4.218412 3.565118 25 H 4.902013 4.183740 3.873703 5.308349 4.632324 26 H 3.796565 3.586965 3.517034 3.951747 3.172810 27 H 3.298411 2.523414 2.578440 4.021665 3.636404 28 H 3.575954 3.142121 2.276938 3.240209 2.492543 29 Br 6.059285 5.694719 4.890658 5.599407 4.596348 11 12 13 14 15 11 H 0.000000 12 H 1.772753 0.000000 13 H 3.512968 2.349656 0.000000 14 H 5.372191 4.687007 2.481068 0.000000 15 H 5.874113 5.870880 4.284538 2.479938 0.000000 16 H 5.189985 6.184105 5.868027 5.347301 3.482633 17 H 5.506906 6.245245 5.902156 5.364319 3.479211 18 H 6.177356 6.756351 5.868630 4.681333 2.343514 19 C 4.166955 4.962660 5.872709 6.714163 6.005789 20 C 5.063381 6.156551 7.016365 7.608040 6.478870 21 H 4.985717 6.159832 6.770799 7.108651 5.752011 22 H 5.132164 6.407855 7.554408 8.356113 7.320914 23 H 6.079984 7.050885 7.783452 8.205066 6.930477 24 C 4.738810 5.073585 5.486986 6.032578 5.362128 25 H 5.815096 6.149078 6.451642 6.764467 5.867171 26 H 4.642521 4.636204 5.115314 5.924836 5.692148 27 H 4.577541 4.883838 4.896818 5.115269 4.272739 28 H 3.331238 4.199569 5.472463 6.681449 6.299902 29 Br 5.798651 6.344976 7.682928 8.880605 8.464506 16 17 18 19 20 16 H 0.000000 17 H 1.748531 0.000000 18 H 1.771748 1.768116 0.000000 19 C 4.454145 3.575161 5.200020 0.000000 20 C 4.179111 3.422742 5.140133 1.485921 0.000000 21 H 3.145489 2.582268 4.221143 2.089005 1.093621 22 H 4.772938 4.321111 5.964727 2.145504 1.088301 23 H 4.742810 3.703709 5.462099 2.138829 1.090655 24 C 4.621997 3.339113 4.843307 1.483112 2.582375 25 H 5.074842 3.564222 5.125223 2.137225 2.766661 26 H 5.445516 4.242517 5.580848 2.143186 3.485139 27 H 3.799331 2.502142 3.834722 2.102713 2.979149 28 H 4.837990 4.261291 5.739768 1.071320 2.215357 29 Br 7.056663 6.060411 7.745769 2.639997 3.208270 21 22 23 24 25 21 H 0.000000 22 H 1.768730 0.000000 23 H 1.770515 1.780756 0.000000 24 C 2.933700 3.490792 2.787112 0.000000 25 H 3.192171 3.734801 2.526345 1.090526 0.000000 26 H 3.927679 4.253048 3.724026 1.088157 1.780882 27 H 2.920644 3.955959 3.288215 1.097170 1.766364 28 H 2.751038 2.449620 3.046277 2.212214 3.055151 29 Br 4.260485 3.243244 3.223238 3.209129 3.273537 26 27 28 29 26 H 0.000000 27 H 1.764806 0.000000 28 H 2.457116 2.740747 0.000000 29 Br 3.199366 4.268334 2.713650 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424859 2.486476 0.147053 2 6 0 -2.729605 1.023055 -0.044028 3 6 0 -3.845725 0.616652 -0.772653 4 6 0 -4.158395 -0.731136 -0.938619 5 6 0 -3.332267 -1.691586 -0.353071 6 6 0 -2.209662 -1.334314 0.386381 7 6 0 -1.877899 0.047244 0.566028 8 8 0 -0.838860 0.408247 1.263168 9 6 0 -1.332712 -2.382646 1.017281 10 1 0 -0.317477 -2.362617 0.608417 11 1 0 -1.230199 -2.221782 2.094756 12 1 0 -1.739741 -3.383099 0.856064 13 1 0 -3.568791 -2.745332 -0.473867 14 1 0 -5.028934 -1.028795 -1.511741 15 1 0 -4.484371 1.373055 -1.220770 16 1 0 -2.406269 2.754878 1.208384 17 1 0 -1.442802 2.756108 -0.250756 18 1 0 -3.172617 3.108587 -0.349401 19 6 0 1.288593 0.489918 0.180107 20 6 0 1.638664 1.763693 0.860480 21 1 0 0.699558 2.267658 1.105643 22 1 0 2.187398 1.594387 1.784939 23 1 0 2.216965 2.416589 0.205635 24 6 0 0.803588 0.484288 -1.221450 25 1 0 1.348281 1.204072 -1.833386 26 1 0 0.870427 -0.503905 -1.672108 27 1 0 -0.253002 0.779919 -1.220174 28 1 0 1.224837 -0.410232 0.757508 29 35 0 3.739694 -0.385581 -0.261701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0712702 0.2316916 0.2093325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6431027450 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000270 0.000029 0.000152 Ang= -0.04 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15336363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 866. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1377 1175. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 866. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-13 for 1897 1883. Error on total polarization charges = 0.03041 SCF Done: E(RB3LYP) = -3078.45997777 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006161 -0.000028480 0.000000853 2 6 -0.000031403 0.000026907 -0.000004754 3 6 0.000005382 0.000032359 0.000002593 4 6 0.000000880 -0.000005058 -0.000014082 5 6 0.000000141 0.000001572 -0.000003654 6 6 0.000012260 -0.000030202 0.000006865 7 6 0.000056827 -0.000031966 -0.000027554 8 8 -0.000082227 0.000075433 0.000038172 9 6 -0.000009338 -0.000027518 0.000012466 10 1 -0.000005851 0.000008750 -0.000002342 11 1 0.000015151 0.000009160 0.000001864 12 1 0.000006581 0.000030065 -0.000001718 13 1 0.000005392 0.000001352 -0.000004155 14 1 0.000004720 -0.000002600 -0.000008584 15 1 -0.000000247 -0.000003326 -0.000005141 16 1 -0.000033132 0.000014110 -0.000000893 17 1 0.000036774 0.000017838 -0.000000540 18 1 -0.000004013 -0.000036103 -0.000003849 19 6 0.000031953 -0.000102926 0.000011242 20 6 0.000014734 -0.000004870 0.000034372 21 1 0.000005566 -0.000007140 -0.000044633 22 1 -0.000010795 0.000009579 -0.000000223 23 1 0.000000388 0.000004564 0.000001249 24 6 0.000010775 -0.000007767 0.000028056 25 1 0.000003709 0.000004276 -0.000006152 26 1 0.000002058 0.000006778 -0.000006970 27 1 -0.000001198 0.000012708 -0.000015861 28 1 -0.000018457 0.000004360 0.000007619 29 35 -0.000010469 0.000028145 0.000005752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102926 RMS 0.000023775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043894 RMS 0.000011073 Search for a saddle point. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00134 0.00164 0.00757 0.00837 0.01052 Eigenvalues --- 0.01417 0.01539 0.01666 0.01727 0.02051 Eigenvalues --- 0.02150 0.02162 0.02170 0.02175 0.02183 Eigenvalues --- 0.02340 0.02777 0.03155 0.03513 0.03925 Eigenvalues --- 0.04723 0.04886 0.05243 0.05315 0.06878 Eigenvalues --- 0.07063 0.07081 0.07107 0.07132 0.08020 Eigenvalues --- 0.08915 0.09553 0.10964 0.11481 0.12587 Eigenvalues --- 0.15931 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17711 0.22083 0.23440 Eigenvalues --- 0.24830 0.24901 0.24987 0.25011 0.30172 Eigenvalues --- 0.31208 0.31660 0.31827 0.32390 0.33993 Eigenvalues --- 0.34207 0.34251 0.34273 0.34307 0.34397 Eigenvalues --- 0.34573 0.34578 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38740 Eigenvalues --- 0.39652 0.43895 0.45037 0.46606 0.46978 Eigenvalues --- 0.66572 Eigenvectors required to have negative eigenvalues: D3 D4 D1 D2 D5 1 -0.37777 -0.37579 -0.36842 -0.36644 -0.36644 D6 D35 D36 D34 D32 1 -0.36446 -0.15051 -0.13773 -0.13568 -0.13448 RFO step: Lambda0=1.346112669D-03 Lambda=-4.78160876D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174631 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84778 -0.00000 0.00000 0.00000 0.00000 2.84778 R2 2.06906 -0.00000 0.00000 0.00006 0.00006 2.06912 R3 2.06611 -0.00000 0.00000 -0.00008 -0.00008 2.06603 R4 2.06372 0.00000 0.00000 0.00000 0.00000 2.06373 R5 2.63329 0.00001 0.00000 0.00001 0.00001 2.63330 R6 2.70553 -0.00000 0.00000 -0.00001 -0.00001 2.70552 R7 2.63333 -0.00001 0.00000 -0.00002 -0.00002 2.63332 R8 2.05348 0.00000 0.00000 0.00000 0.00000 2.05349 R9 2.63738 0.00000 0.00000 -0.00000 -0.00000 2.63738 R10 2.04833 0.00000 0.00000 0.00000 0.00000 2.04834 R11 2.62847 -0.00000 0.00000 -0.00001 -0.00001 2.62846 R12 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R13 2.70636 0.00000 0.00000 -0.00004 -0.00004 2.70633 R14 2.84470 0.00001 0.00000 0.00001 0.00001 2.84471 R15 2.46095 0.00003 0.00000 0.00006 0.00006 2.46101 R16 4.51393 -0.00004 0.00000 -0.00151 -0.00151 4.51243 R17 4.57023 0.00001 0.00000 -0.00003 -0.00003 4.57020 R18 4.30279 -0.00001 0.00000 0.00019 0.00019 4.30298 R19 2.06860 0.00001 0.00000 0.00011 0.00011 2.06871 R20 2.06779 -0.00001 0.00000 -0.00011 -0.00011 2.06769 R21 2.06367 -0.00001 0.00000 -0.00001 -0.00001 2.06367 R22 2.80798 -0.00000 0.00000 0.00003 0.00003 2.80801 R23 2.80268 0.00001 0.00000 0.00003 0.00003 2.80271 R24 2.02450 0.00000 0.00000 -0.00002 -0.00002 2.02449 R25 4.98887 0.00002 0.00000 0.00105 0.00105 4.98992 R26 2.06664 0.00001 0.00000 -0.00003 -0.00003 2.06661 R27 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R28 2.06104 0.00000 0.00000 0.00001 0.00001 2.06105 R29 2.06080 0.00001 0.00000 0.00002 0.00002 2.06082 R30 2.05632 -0.00000 0.00000 -0.00001 -0.00001 2.05631 R31 2.07335 -0.00001 0.00000 -0.00004 -0.00004 2.07331 R32 5.12806 0.00001 0.00000 -0.00038 -0.00038 5.12768 A1 1.94378 0.00000 0.00000 0.00011 0.00011 1.94389 A2 1.95518 -0.00000 0.00000 -0.00001 -0.00001 1.95517 A3 1.93594 -0.00000 0.00000 -0.00005 -0.00005 1.93590 A4 1.85145 0.00000 0.00000 0.00004 0.00004 1.85150 A5 1.88877 0.00000 0.00000 -0.00013 -0.00013 1.88864 A6 1.88508 -0.00000 0.00000 0.00004 0.00004 1.88511 A7 2.10771 -0.00002 0.00000 -0.00012 -0.00012 2.10759 A8 2.08007 0.00003 0.00000 0.00014 0.00014 2.08021 A9 2.09498 -0.00000 0.00000 -0.00004 -0.00004 2.09494 A10 2.12242 0.00000 0.00000 0.00002 0.00002 2.12244 A11 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A12 2.08548 -0.00000 0.00000 -0.00002 -0.00002 2.08546 A13 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A14 2.10456 -0.00000 0.00000 -0.00002 -0.00002 2.10454 A15 2.10396 0.00000 0.00000 0.00002 0.00002 2.10397 A16 2.12237 -0.00000 0.00000 -0.00002 -0.00002 2.12234 A17 2.08499 0.00000 0.00000 0.00001 0.00001 2.08500 A18 2.07582 0.00000 0.00000 0.00001 0.00001 2.07584 A19 2.09606 0.00000 0.00000 0.00002 0.00002 2.09607 A20 2.11076 0.00001 0.00000 0.00010 0.00010 2.11086 A21 2.07634 -0.00001 0.00000 -0.00011 -0.00011 2.07623 A22 2.05583 -0.00000 0.00000 0.00002 0.00002 2.05585 A23 2.11041 0.00002 0.00000 0.00015 0.00015 2.11056 A24 2.11694 -0.00002 0.00000 -0.00018 -0.00018 2.11676 A25 2.06845 -0.00000 0.00000 0.00009 0.00009 2.06854 A26 2.32649 -0.00002 0.00000 -0.00060 -0.00060 2.32589 A27 2.09973 0.00000 0.00000 0.00040 0.00040 2.10013 A28 0.89903 0.00001 0.00000 0.00016 0.00016 0.89919 A29 1.25072 0.00002 0.00000 0.00025 0.00025 1.25098 A30 1.95089 0.00000 0.00000 0.00000 0.00000 1.95089 A31 1.94431 -0.00001 0.00000 -0.00017 -0.00017 1.94414 A32 1.93798 0.00000 0.00000 0.00004 0.00004 1.93802 A33 1.85273 0.00000 0.00000 0.00001 0.00001 1.85274 A34 1.88315 -0.00001 0.00000 -0.00021 -0.00021 1.88294 A35 1.89122 0.00001 0.00000 0.00033 0.00033 1.89154 A36 1.60233 0.00000 0.00000 0.00018 0.00018 1.60251 A37 1.70833 0.00000 0.00000 -0.00013 -0.00013 1.70819 A38 2.67135 0.00000 0.00000 0.00013 0.00013 2.67147 A39 2.10947 -0.00001 0.00000 -0.00010 -0.00010 2.10937 A40 2.08003 0.00001 0.00000 0.00012 0.00012 2.08015 A41 1.71345 0.00000 0.00000 0.00005 0.00005 1.71350 A42 2.07907 0.00000 0.00000 0.00012 0.00012 2.07919 A43 1.71551 -0.00000 0.00000 -0.00015 -0.00015 1.71537 A44 1.87064 0.00002 0.00000 0.00001 0.00001 1.87065 A45 1.95452 -0.00000 0.00000 0.00001 0.00001 1.95453 A46 1.94246 -0.00000 0.00000 -0.00003 -0.00003 1.94243 A47 1.89045 -0.00000 0.00000 0.00004 0.00004 1.89048 A48 1.89026 -0.00001 0.00000 0.00001 0.00001 1.89027 A49 1.91325 -0.00000 0.00000 -0.00004 -0.00004 1.91321 A50 1.77884 -0.00003 0.00000 -0.00047 -0.00047 1.77837 A51 1.94383 -0.00000 0.00000 -0.00012 -0.00012 1.94371 A52 1.95491 0.00000 0.00000 0.00007 0.00007 1.95498 A53 1.88894 0.00001 0.00000 0.00012 0.00012 1.88906 A54 1.91381 -0.00000 0.00000 -0.00005 -0.00005 1.91376 A55 1.87949 -0.00001 0.00000 -0.00020 -0.00020 1.87929 A56 1.88003 0.00000 0.00000 0.00018 0.00018 1.88021 A57 2.73912 -0.00001 0.00000 -0.00013 -0.00013 2.73899 D1 2.10228 0.00003 0.00000 -0.00424 -0.00424 2.09804 D2 -1.00814 0.00004 0.00000 -0.00354 -0.00354 -1.01168 D3 -2.11044 0.00004 0.00000 -0.00412 -0.00412 -2.11456 D4 1.06233 0.00004 0.00000 -0.00342 -0.00342 1.05890 D5 -0.00254 0.00003 0.00000 -0.00412 -0.00412 -0.00666 D6 -3.11297 0.00003 0.00000 -0.00342 -0.00342 -3.11638 D7 -3.11976 0.00000 0.00000 0.00055 0.00055 -3.11920 D8 0.02238 0.00001 0.00000 0.00070 0.00070 0.02308 D9 -0.00960 -0.00000 0.00000 -0.00015 -0.00015 -0.00975 D10 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13253 D11 3.12118 -0.00001 0.00000 -0.00067 -0.00067 3.12051 D12 -0.01747 -0.00001 0.00000 -0.00056 -0.00056 -0.01804 D13 0.01053 -0.00000 0.00000 0.00002 0.00002 0.01055 D14 -3.12813 -0.00000 0.00000 0.00013 0.00013 -3.12799 D15 0.00493 0.00000 0.00000 0.00009 0.00009 0.00502 D16 -3.13783 0.00000 0.00000 0.00009 0.00009 -3.13774 D17 -3.13721 0.00000 0.00000 -0.00006 -0.00006 -3.13726 D18 0.00322 0.00000 0.00000 -0.00006 -0.00006 0.00316 D19 -0.00152 0.00000 0.00000 0.00010 0.00010 -0.00142 D20 3.13840 -0.00000 0.00000 -0.00009 -0.00009 3.13831 D21 3.14124 0.00000 0.00000 0.00010 0.00010 3.14134 D22 -0.00203 -0.00000 0.00000 -0.00009 -0.00009 -0.00212 D23 0.00287 -0.00001 0.00000 -0.00022 -0.00022 0.00265 D24 3.13622 -0.00000 0.00000 0.00028 0.00028 3.13650 D25 -3.13706 -0.00000 0.00000 -0.00003 -0.00003 -3.13710 D26 -0.00371 0.00000 0.00000 0.00047 0.00047 -0.00324 D27 -0.00725 0.00001 0.00000 0.00016 0.00016 -0.00709 D28 3.13139 0.00001 0.00000 0.00005 0.00005 3.13144 D29 -3.14076 0.00000 0.00000 -0.00034 -0.00034 -3.14110 D30 -0.00212 0.00000 0.00000 -0.00045 -0.00045 -0.00256 D31 2.04531 0.00001 0.00000 -0.00486 -0.00486 2.04045 D32 -2.16830 0.00000 0.00000 -0.00495 -0.00495 -2.17324 D33 -0.05860 0.00001 0.00000 -0.00462 -0.00462 -0.06322 D34 -1.10444 0.00001 0.00000 -0.00436 -0.00436 -1.10879 D35 0.96514 0.00001 0.00000 -0.00445 -0.00445 0.96069 D36 3.07484 0.00002 0.00000 -0.00412 -0.00412 3.07072 D37 -1.66120 -0.00000 0.00000 0.00025 0.00025 -1.66094 D38 -0.56984 0.00001 0.00000 0.00047 0.00047 -0.56937 D39 -2.19067 -0.00001 0.00000 0.00008 0.00008 -2.19058 D40 1.48344 -0.00000 0.00000 0.00036 0.00036 1.48380 D41 2.57480 0.00001 0.00000 0.00058 0.00058 2.57538 D42 0.95397 -0.00000 0.00000 0.00019 0.00019 0.95416 D43 2.41365 -0.00002 0.00000 -0.00069 -0.00069 2.41296 D44 0.29306 -0.00001 0.00000 -0.00061 -0.00061 0.29245 D45 -1.91327 -0.00001 0.00000 -0.00008 -0.00008 -1.91335 D46 0.24224 -0.00000 0.00000 0.00011 0.00011 0.24236 D47 -1.87835 0.00001 0.00000 0.00020 0.00020 -1.87815 D48 2.19851 0.00001 0.00000 0.00072 0.00072 2.19923 D49 -1.99907 -0.00001 0.00000 -0.00084 -0.00084 -1.99991 D50 -0.33943 0.00001 0.00000 -0.00014 -0.00014 -0.33956 D51 0.00307 0.00001 0.00000 -0.00011 -0.00011 0.00297 D52 1.79924 -0.00001 0.00000 -0.00135 -0.00135 1.79789 D53 -0.47010 -0.00000 0.00000 -0.00080 -0.00080 -0.47090 D54 -0.44960 0.00000 0.00000 -0.00029 -0.00029 -0.44990 D55 1.62131 0.00001 0.00000 -0.00023 -0.00023 1.62107 D56 -2.51345 0.00000 0.00000 -0.00030 -0.00030 -2.51375 D57 1.30080 -0.00000 0.00000 -0.00035 -0.00035 1.30045 D58 -2.91147 0.00001 0.00000 -0.00029 -0.00029 -2.91176 D59 -0.76305 0.00000 0.00000 -0.00035 -0.00035 -0.76340 D60 -1.65634 -0.00001 0.00000 -0.00127 -0.00127 -1.65761 D61 0.41457 -0.00000 0.00000 -0.00121 -0.00121 0.41336 D62 2.56300 -0.00001 0.00000 -0.00127 -0.00127 2.56172 D63 3.13003 -0.00001 0.00000 -0.00052 -0.00052 3.12951 D64 -1.08224 0.00000 0.00000 -0.00046 -0.00046 -1.08271 D65 1.06618 -0.00000 0.00000 -0.00053 -0.00053 1.06566 D66 2.38676 -0.00000 0.00000 0.00303 0.00303 2.38979 D67 -1.74598 -0.00001 0.00000 0.00293 0.00293 -1.74305 D68 0.32399 0.00000 0.00000 0.00327 0.00327 0.32726 D69 0.69588 -0.00000 0.00000 0.00292 0.00292 0.69880 D70 2.84633 -0.00001 0.00000 0.00282 0.00282 2.84914 D71 -1.36689 0.00000 0.00000 0.00316 0.00316 -1.36373 D72 -2.63006 0.00001 0.00000 0.00383 0.00383 -2.62622 D73 -0.47962 0.00001 0.00000 0.00373 0.00373 -0.47588 D74 1.59036 0.00002 0.00000 0.00408 0.00408 1.59443 D75 -1.13222 0.00000 0.00000 0.00298 0.00298 -1.12923 D76 1.01823 -0.00000 0.00000 0.00288 0.00288 1.02111 D77 3.08820 0.00001 0.00000 0.00322 0.00322 3.09142 D78 3.07594 0.00000 0.00000 0.00031 0.00031 3.07625 D79 0.45393 -0.00001 0.00000 0.00008 0.00008 0.45401 D80 -1.65800 -0.00001 0.00000 0.00004 0.00004 -1.65796 D81 2.55138 -0.00001 0.00000 0.00006 0.00006 2.55144 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006804 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy= 1.091030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002474 0.000908 0.001098 2 6 0 -0.001722 0.001702 1.508078 3 6 0 1.196128 0.001133 2.220084 4 6 0 1.217647 -0.024720 3.613169 5 6 0 0.006160 -0.056723 4.305332 6 6 0 -1.214411 -0.061630 3.638366 7 6 0 -1.250685 -0.036771 2.206915 8 8 0 -2.380126 -0.052062 1.558733 9 6 0 -2.512362 -0.102894 4.399758 10 1 0 -3.111243 0.797742 4.230658 11 1 0 -3.134100 -0.945781 4.083219 12 1 0 -2.334360 -0.190538 5.473629 13 1 0 0.011763 -0.080168 5.391761 14 1 0 2.159119 -0.021150 4.150316 15 1 0 2.133582 0.022055 1.670933 16 1 0 -0.516390 -0.880036 -0.397278 17 1 0 -0.526349 0.868445 -0.409063 18 1 0 1.017409 0.006693 -0.389332 19 6 0 -3.509346 2.018822 1.186923 20 6 0 -3.852729 1.635625 -0.207084 21 1 0 -3.101026 0.913587 -0.538101 22 1 0 -4.831421 1.163895 -0.270651 23 1 0 -3.817457 2.497276 -0.874806 24 6 0 -2.369424 2.925081 1.467896 25 1 0 -2.315384 3.733597 0.738066 26 1 0 -2.417203 3.341259 2.472180 27 1 0 -1.441892 2.344160 1.390776 28 1 0 -3.980741 1.505974 2.000853 29 35 0 -5.471730 3.737057 1.598307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506980 0.000000 3 C 2.522013 1.393485 0.000000 4 C 3.812665 2.432893 1.393491 0.000000 5 C 4.304628 2.797875 2.401589 1.395641 0.000000 6 C 3.834374 2.452092 2.797528 2.432469 1.390922 7 C 2.534774 1.431699 2.447142 2.840838 2.446101 8 O 2.842932 2.379551 3.637281 4.143119 3.638433 9 C 5.065424 3.830935 4.302871 3.812847 2.520715 10 H 5.309291 4.208948 4.819797 4.449385 3.233248 11 H 5.231349 4.164236 4.808200 4.472919 3.271237 12 H 5.951718 4.604753 4.804856 4.013174 2.619325 13 H 5.391292 3.884570 3.386571 2.149563 1.086697 14 H 4.678567 3.413383 2.157231 1.083932 2.158825 15 H 2.711370 2.141602 1.086657 2.147884 3.387062 16 H 1.094932 2.161649 3.249579 4.452206 4.802650 17 H 1.093297 2.168388 3.260609 4.474105 4.833738 18 H 1.092076 2.153792 2.615535 4.007630 4.802761 19 C 4.216196 4.058982 5.223024 5.692732 5.137232 20 C 4.188090 4.521254 5.835552 6.561996 6.173894 21 H 3.274865 3.824142 5.187069 6.063365 5.835661 22 H 4.974446 5.276415 6.624736 7.286157 6.769913 23 H 4.642537 5.144497 6.398836 7.201017 6.926527 24 C 4.037913 3.762150 4.672090 5.115721 4.752431 25 H 4.452599 4.457913 5.334640 5.905376 5.699252 26 H 4.805737 4.232810 4.927084 5.083681 4.558445 27 H 3.081226 2.752264 3.624456 4.198068 4.044222 28 H 4.700091 4.282318 5.395608 5.653833 4.862924 29 Br 6.813416 6.624348 7.668380 7.934633 7.192220 6 7 8 9 10 6 C 0.000000 7 C 1.432126 0.000000 8 O 2.384084 1.302310 0.000000 9 C 1.505356 2.530763 2.844555 0.000000 10 H 2.165018 2.872913 2.897565 1.094714 0.000000 11 H 2.159820 2.809638 2.782129 1.094172 1.749896 12 H 2.153855 3.445202 3.917612 1.092046 1.767830 13 H 2.139683 3.426209 4.518189 2.712157 3.445585 14 H 3.412395 3.924770 5.227046 4.678851 5.334207 15 H 3.884180 3.426952 4.515711 5.389517 5.887451 16 H 4.176535 2.834097 2.825780 5.253514 5.564710 17 H 4.209531 2.861367 2.855879 5.292684 5.311656 18 H 4.605219 3.447701 3.916843 5.950351 6.246266 19 C 3.950263 3.219845 2.387874 3.977181 3.303611 20 C 4.962749 3.923638 2.852184 5.103139 4.576615 21 H 4.685428 3.444133 2.418447 5.075648 4.770177 22 H 5.464896 4.516813 3.291510 5.366145 4.832687 23 H 5.804530 4.744124 3.806199 6.023718 5.427054 24 C 3.868519 3.251199 2.978548 4.217213 3.564930 25 H 4.901799 4.184110 3.874132 5.307114 4.631505 26 H 3.792934 3.583604 3.514311 3.948013 3.169135 27 H 3.300187 2.524178 2.578831 4.023426 3.639104 28 H 3.576508 3.142568 2.277040 3.240268 2.495927 29 Br 6.059424 5.694682 4.890500 5.599215 4.597906 11 12 13 14 15 11 H 0.000000 12 H 1.772912 0.000000 13 H 3.515398 2.350145 0.000000 14 H 5.373789 4.687346 2.481090 0.000000 15 H 5.874036 5.870963 4.284522 2.479891 0.000000 16 H 5.189564 6.184495 5.867854 5.345713 3.480462 17 H 5.502034 6.244711 5.902457 5.365730 3.481090 18 H 6.176241 6.756299 5.868553 4.681099 2.343239 19 C 4.161516 4.963639 5.872362 6.713769 6.005329 20 C 5.058338 6.157176 7.016076 7.607507 6.478153 21 H 4.981459 6.160175 6.770544 7.108031 5.751154 22 H 5.127165 6.408319 7.554273 8.355653 7.320164 23 H 6.074835 7.051705 7.783059 8.204498 6.929816 24 C 4.733732 5.074861 5.486191 6.031862 5.361515 25 H 5.810071 6.150183 6.451147 6.764818 5.868481 26 H 4.635526 4.635639 5.111751 5.921543 5.689354 27 H 4.575645 4.887830 4.898813 5.116350 4.272548 28 H 3.326282 4.201059 5.473043 6.682080 6.300461 29 Br 5.793813 6.347221 7.683111 8.880694 8.464471 16 17 18 19 20 16 H 0.000000 17 H 1.748549 0.000000 18 H 1.771692 1.768105 0.000000 19 C 4.457674 3.573347 5.198534 0.000000 20 C 4.182808 3.419673 5.138568 1.485937 0.000000 21 H 3.149167 2.578303 4.219727 2.089014 1.093604 22 H 4.776314 4.317417 5.963389 2.145531 1.088305 23 H 4.746715 3.701539 5.460276 2.138826 1.090659 24 C 4.625098 3.339110 4.841170 1.483130 2.582334 25 H 5.080452 3.567302 5.125265 2.137165 2.767350 26 H 5.446669 4.241662 5.577109 2.143245 3.485452 27 H 3.801201 2.501074 3.831540 2.102800 2.977803 28 H 4.842087 4.259925 5.739541 1.071311 2.215442 29 Br 7.060828 6.059311 7.744368 2.640552 3.208834 21 22 23 24 25 21 H 0.000000 22 H 1.768742 0.000000 23 H 1.770512 1.780738 0.000000 24 C 2.933492 3.490810 2.787125 0.000000 25 H 3.193477 3.735147 2.527067 1.090537 0.000000 26 H 3.927212 4.253526 3.724960 1.088151 1.780856 27 H 2.918874 3.955031 3.286276 1.097148 1.766226 28 H 2.751565 2.449573 3.046105 2.212295 3.054562 29 Br 4.261039 3.244097 3.223346 3.209456 3.271475 26 27 28 29 26 H 0.000000 27 H 1.764900 0.000000 28 H 2.456638 2.742354 0.000000 29 Br 3.201631 4.268820 2.713452 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425184 2.486486 0.147025 2 6 0 -2.729391 1.022986 -0.044322 3 6 0 -3.845602 0.616471 -0.772758 4 6 0 -4.158295 -0.731329 -0.938517 5 6 0 -3.332163 -1.691710 -0.352865 6 6 0 -2.209600 -1.334320 0.386585 7 6 0 -1.877735 0.047238 0.565890 8 8 0 -0.838621 0.408122 1.263038 9 6 0 -1.332332 -2.382467 1.017366 10 1 0 -0.318416 -2.365359 0.604956 11 1 0 -1.225881 -2.218634 2.093954 12 1 0 -1.741507 -3.382673 0.860115 13 1 0 -3.568750 -2.745466 -0.473426 14 1 0 -5.028866 -1.029036 -1.511567 15 1 0 -4.484238 1.372801 -1.221014 16 1 0 -2.410599 2.755656 1.208255 17 1 0 -1.441658 2.755746 -0.247278 18 1 0 -3.171045 3.108348 -0.352585 19 6 0 1.288153 0.489906 0.180408 20 6 0 1.638044 1.764117 0.860092 21 1 0 0.698891 2.268200 1.104756 22 1 0 2.186644 1.595403 1.784744 23 1 0 2.216466 2.416615 0.204949 24 6 0 0.803025 0.483593 -1.221122 25 1 0 1.349617 1.201154 -1.833996 26 1 0 0.867331 -0.505339 -1.670510 27 1 0 -0.252708 0.782189 -1.220337 28 1 0 1.225424 -0.410167 0.758025 29 35 0 3.739850 -0.385435 -0.261715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0713405 0.2316963 0.2093344 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6498992994 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000080 -0.000004 -0.000022 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15349932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 852. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1784 1610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 852. Iteration 1 A^-1*A deviation from orthogonality is 8.89D-14 for 1898 1884. Error on total polarization charges = 0.03041 SCF Done: E(RB3LYP) = -3078.45997671 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005754 -0.000005618 -0.000004369 2 6 -0.000040537 -0.000028085 -0.000005547 3 6 0.000007572 0.000054979 0.000006778 4 6 -0.000001908 0.000000746 -0.000014293 5 6 -0.000002017 -0.000025105 0.000000989 6 6 0.000010049 0.000014080 0.000007932 7 6 0.000061481 -0.000033011 -0.000004474 8 8 -0.000075553 0.000099433 -0.000001695 9 6 -0.000002752 -0.000007215 0.000013264 10 1 -0.000000142 -0.000003551 -0.000012557 11 1 0.000010508 -0.000002396 0.000012706 12 1 0.000006622 0.000024172 0.000000094 13 1 0.000005442 0.000002262 -0.000002580 14 1 0.000003186 -0.000002265 -0.000007129 15 1 -0.000003010 -0.000007181 -0.000005851 16 1 -0.000041349 0.000018827 0.000002784 17 1 0.000034355 0.000022897 -0.000004275 18 1 -0.000005736 -0.000045392 -0.000004576 19 6 0.000093374 -0.000160683 0.000018321 20 6 0.000000393 0.000008661 0.000043934 21 1 0.000001837 -0.000008396 -0.000051138 22 1 -0.000009876 0.000011942 0.000001330 23 1 0.000002925 0.000003852 0.000000323 24 6 -0.000004455 0.000003528 0.000014230 25 1 0.000003588 -0.000000262 -0.000007303 26 1 -0.000000863 0.000010208 -0.000006069 27 1 0.000002726 0.000007340 -0.000006217 28 1 -0.000018104 -0.000000201 0.000005450 29 35 -0.000032003 0.000046434 0.000009938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160683 RMS 0.000030096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061186 RMS 0.000012643 Search for a saddle point. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00086 0.00151 0.00756 0.00832 0.01052 Eigenvalues --- 0.01419 0.01541 0.01663 0.01729 0.02051 Eigenvalues --- 0.02149 0.02162 0.02170 0.02175 0.02183 Eigenvalues --- 0.02337 0.02773 0.03155 0.03505 0.03924 Eigenvalues --- 0.04716 0.04886 0.05236 0.05314 0.06878 Eigenvalues --- 0.07063 0.07081 0.07106 0.07131 0.08014 Eigenvalues --- 0.08914 0.09553 0.10964 0.11477 0.12584 Eigenvalues --- 0.15930 0.15976 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17705 0.22083 0.23440 Eigenvalues --- 0.24829 0.24901 0.24986 0.25011 0.30172 Eigenvalues --- 0.31207 0.31660 0.31827 0.32390 0.33993 Eigenvalues --- 0.34207 0.34251 0.34273 0.34307 0.34397 Eigenvalues --- 0.34573 0.34578 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38739 Eigenvalues --- 0.39650 0.43894 0.45037 0.46605 0.46978 Eigenvalues --- 0.66568 Eigenvectors required to have negative eigenvalues: D1 D3 D2 D4 D32 1 -0.23814 -0.23808 -0.23764 -0.23758 -0.23506 D5 D6 D35 D31 D34 1 -0.23176 -0.23126 -0.22981 -0.22781 -0.22256 RFO step: Lambda0=8.617104434D-04 Lambda=-3.65364037D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00562532 RMS(Int)= 0.00002841 Iteration 2 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84778 0.00000 0.00000 0.00013 0.00013 2.84791 R2 2.06912 -0.00000 0.00000 -0.00007 -0.00007 2.06905 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R4 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R5 2.63330 0.00001 0.00000 0.00012 0.00012 2.63342 R6 2.70552 -0.00003 0.00000 -0.00003 -0.00003 2.70549 R7 2.63332 -0.00001 0.00000 -0.00005 -0.00005 2.63326 R8 2.05349 -0.00000 0.00000 -0.00002 -0.00002 2.05347 R9 2.63738 0.00000 0.00000 -0.00003 -0.00003 2.63735 R10 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R11 2.62846 -0.00001 0.00000 -0.00001 -0.00001 2.62845 R12 2.05356 -0.00000 0.00000 -0.00002 -0.00002 2.05354 R13 2.70633 0.00001 0.00000 -0.00036 -0.00036 2.70596 R14 2.84471 0.00000 0.00000 -0.00001 -0.00001 2.84470 R15 2.46101 0.00003 0.00000 0.00022 0.00022 2.46123 R16 4.51243 -0.00006 0.00000 -0.00832 -0.00832 4.50411 R17 4.57020 0.00001 0.00000 -0.00214 -0.00214 4.56806 R18 4.30298 -0.00002 0.00000 0.00178 0.00178 4.30476 R19 2.06871 -0.00000 0.00000 0.00036 0.00036 2.06907 R20 2.06769 -0.00000 0.00000 -0.00036 -0.00036 2.06732 R21 2.06367 -0.00000 0.00000 0.00011 0.00011 2.06378 R22 2.80801 -0.00000 0.00000 0.00003 0.00004 2.80805 R23 2.80271 0.00001 0.00000 -0.00005 -0.00005 2.80266 R24 2.02449 -0.00000 0.00000 -0.00010 -0.00010 2.02439 R25 4.98992 0.00004 0.00000 0.00799 0.00799 4.99791 R26 2.06661 0.00001 0.00000 -0.00022 -0.00021 2.06640 R27 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R28 2.06105 0.00000 0.00000 0.00002 0.00002 2.06107 R29 2.06082 0.00000 0.00000 0.00005 0.00005 2.06086 R30 2.05631 -0.00000 0.00000 -0.00003 -0.00003 2.05628 R31 2.07331 -0.00000 0.00000 -0.00010 -0.00010 2.07321 R32 5.12768 0.00001 0.00000 -0.00056 -0.00056 5.12712 A1 1.94389 -0.00000 0.00000 -0.00017 -0.00017 1.94372 A2 1.95517 0.00000 0.00000 0.00065 0.00065 1.95583 A3 1.93590 0.00000 0.00000 -0.00028 -0.00028 1.93562 A4 1.85150 0.00000 0.00000 0.00028 0.00028 1.85177 A5 1.88864 0.00000 0.00000 -0.00018 -0.00018 1.88846 A6 1.88511 -0.00000 0.00000 -0.00031 -0.00031 1.88481 A7 2.10759 -0.00000 0.00000 -0.00051 -0.00051 2.10708 A8 2.08021 0.00001 0.00000 0.00065 0.00065 2.08086 A9 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A10 2.12244 0.00000 0.00000 0.00003 0.00003 2.12247 A11 2.07528 -0.00000 0.00000 -0.00002 -0.00002 2.07526 A12 2.08546 -0.00000 0.00000 -0.00001 -0.00001 2.08545 A13 2.07467 0.00000 0.00000 -0.00002 -0.00002 2.07465 A14 2.10454 -0.00000 0.00000 0.00001 0.00001 2.10455 A15 2.10397 -0.00000 0.00000 0.00001 0.00001 2.10398 A16 2.12234 -0.00001 0.00000 -0.00004 -0.00004 2.12230 A17 2.08500 0.00000 0.00000 0.00002 0.00002 2.08503 A18 2.07584 0.00000 0.00000 0.00002 0.00002 2.07585 A19 2.09607 -0.00000 0.00000 0.00005 0.00005 2.09612 A20 2.11086 0.00000 0.00000 0.00009 0.00009 2.11094 A21 2.07623 -0.00000 0.00000 -0.00012 -0.00012 2.07611 A22 2.05585 0.00001 0.00000 0.00014 0.00014 2.05599 A23 2.11056 -0.00001 0.00000 0.00080 0.00080 2.11136 A24 2.11676 0.00001 0.00000 -0.00093 -0.00093 2.11583 A25 2.06854 -0.00000 0.00000 0.00014 0.00014 2.06868 A26 2.32589 -0.00001 0.00000 -0.00441 -0.00441 2.32148 A27 2.10013 0.00000 0.00000 0.00278 0.00279 2.10292 A28 0.89919 0.00001 0.00000 0.00087 0.00087 0.90006 A29 1.25098 0.00002 0.00000 0.00115 0.00115 1.25212 A30 1.95089 -0.00001 0.00000 0.00044 0.00044 1.95133 A31 1.94414 -0.00000 0.00000 -0.00054 -0.00054 1.94360 A32 1.93802 0.00000 0.00000 -0.00009 -0.00009 1.93793 A33 1.85274 0.00000 0.00000 0.00042 0.00042 1.85316 A34 1.88294 0.00000 0.00000 -0.00085 -0.00085 1.88208 A35 1.89154 0.00000 0.00000 0.00065 0.00065 1.89219 A36 1.60251 0.00000 0.00000 0.00096 0.00095 1.60346 A37 1.70819 0.00000 0.00000 -0.00019 -0.00019 1.70801 A38 2.67147 0.00000 0.00000 0.00075 0.00075 2.67222 A39 2.10937 -0.00001 0.00000 -0.00003 -0.00003 2.10934 A40 2.08015 0.00001 0.00000 0.00026 0.00025 2.08040 A41 1.71350 -0.00000 0.00000 -0.00023 -0.00023 1.71328 A42 2.07919 0.00000 0.00000 0.00075 0.00074 2.07993 A43 1.71537 -0.00000 0.00000 -0.00109 -0.00109 1.71428 A44 1.87065 0.00002 0.00000 -0.00057 -0.00057 1.87008 A45 1.95453 -0.00001 0.00000 -0.00005 -0.00005 1.95449 A46 1.94243 -0.00000 0.00000 0.00017 0.00017 1.94260 A47 1.89048 0.00000 0.00000 0.00019 0.00019 1.89067 A48 1.89027 -0.00001 0.00000 0.00028 0.00028 1.89055 A49 1.91321 0.00000 0.00000 -0.00001 -0.00001 1.91320 A50 1.77837 -0.00003 0.00000 -0.00159 -0.00160 1.77677 A51 1.94371 -0.00001 0.00000 -0.00051 -0.00051 1.94320 A52 1.95498 0.00000 0.00000 0.00012 0.00012 1.95510 A53 1.88906 0.00001 0.00000 0.00055 0.00055 1.88960 A54 1.91376 -0.00000 0.00000 -0.00014 -0.00014 1.91362 A55 1.87929 -0.00001 0.00000 -0.00060 -0.00060 1.87869 A56 1.88021 -0.00000 0.00000 0.00060 0.00060 1.88081 A57 2.73899 -0.00001 0.00000 -0.00068 -0.00068 2.73831 D1 2.09804 0.00004 0.00000 0.00241 0.00241 2.10045 D2 -1.01168 0.00004 0.00000 0.00273 0.00273 -1.00895 D3 -2.11456 0.00004 0.00000 0.00308 0.00308 -2.11147 D4 1.05890 0.00004 0.00000 0.00341 0.00341 1.06231 D5 -0.00666 0.00004 0.00000 0.00294 0.00294 -0.00372 D6 -3.11638 0.00004 0.00000 0.00327 0.00327 -3.11312 D7 -3.11920 -0.00000 0.00000 0.00043 0.00043 -3.11877 D8 0.02308 -0.00000 0.00000 0.00069 0.00069 0.02377 D9 -0.00975 0.00000 0.00000 0.00012 0.00012 -0.00962 D10 3.13253 0.00000 0.00000 0.00038 0.00038 3.13291 D11 3.12051 0.00000 0.00000 -0.00141 -0.00141 3.11910 D12 -0.01804 0.00000 0.00000 -0.00197 -0.00197 -0.02001 D13 0.01055 -0.00000 0.00000 -0.00108 -0.00108 0.00947 D14 -3.12799 -0.00000 0.00000 -0.00165 -0.00165 -3.12964 D15 0.00502 0.00000 0.00000 0.00072 0.00072 0.00574 D16 -3.13774 0.00000 0.00000 0.00037 0.00037 -3.13737 D17 -3.13726 0.00000 0.00000 0.00046 0.00046 -3.13680 D18 0.00316 0.00000 0.00000 0.00011 0.00011 0.00327 D19 -0.00142 -0.00000 0.00000 -0.00057 -0.00057 -0.00199 D20 3.13831 -0.00000 0.00000 -0.00041 -0.00041 3.13789 D21 3.14134 -0.00000 0.00000 -0.00022 -0.00022 3.14112 D22 -0.00212 0.00000 0.00000 -0.00006 -0.00006 -0.00218 D23 0.00265 0.00000 0.00000 -0.00042 -0.00042 0.00223 D24 3.13650 -0.00000 0.00000 0.00168 0.00168 3.13818 D25 -3.13710 -0.00000 0.00000 -0.00057 -0.00057 -3.13767 D26 -0.00324 -0.00000 0.00000 0.00152 0.00152 -0.00172 D27 -0.00709 0.00000 0.00000 0.00123 0.00123 -0.00586 D28 3.13144 0.00000 0.00000 0.00179 0.00179 3.13324 D29 -3.14110 0.00000 0.00000 -0.00083 -0.00083 3.14126 D30 -0.00256 0.00000 0.00000 -0.00026 -0.00026 -0.00282 D31 2.04045 0.00002 0.00000 -0.01601 -0.01601 2.02444 D32 -2.17324 0.00001 0.00000 -0.01555 -0.01555 -2.18880 D33 -0.06322 0.00002 0.00000 -0.01516 -0.01516 -0.07838 D34 -1.10879 0.00002 0.00000 -0.01394 -0.01394 -1.12274 D35 0.96069 0.00001 0.00000 -0.01348 -0.01348 0.94721 D36 3.07072 0.00002 0.00000 -0.01309 -0.01309 3.05763 D37 -1.66094 -0.00001 0.00000 0.00511 0.00511 -1.65583 D38 -0.56937 0.00001 0.00000 0.00587 0.00586 -0.56350 D39 -2.19058 -0.00001 0.00000 0.00422 0.00423 -2.18635 D40 1.48380 -0.00001 0.00000 0.00453 0.00453 1.48833 D41 2.57538 0.00001 0.00000 0.00529 0.00528 2.58066 D42 0.95416 -0.00001 0.00000 0.00364 0.00365 0.95781 D43 2.41296 -0.00002 0.00000 -0.00524 -0.00524 2.40772 D44 0.29245 -0.00001 0.00000 -0.00536 -0.00536 0.28709 D45 -1.91335 -0.00001 0.00000 -0.00311 -0.00311 -1.91646 D46 0.24236 -0.00000 0.00000 0.00040 0.00040 0.24276 D47 -1.87815 0.00001 0.00000 0.00028 0.00028 -1.87787 D48 2.19923 0.00000 0.00000 0.00253 0.00253 2.20177 D49 -1.99991 -0.00001 0.00000 -0.00460 -0.00460 -2.00451 D50 -0.33956 0.00001 0.00000 -0.00049 -0.00049 -0.34005 D51 0.00297 0.00001 0.00000 -0.00007 -0.00007 0.00289 D52 1.79789 -0.00001 0.00000 -0.00851 -0.00851 1.78939 D53 -0.47090 -0.00000 0.00000 -0.00411 -0.00411 -0.47501 D54 -0.44990 -0.00000 0.00000 -0.00086 -0.00086 -0.45076 D55 1.62107 0.00001 0.00000 -0.00102 -0.00102 1.62006 D56 -2.51375 0.00000 0.00000 -0.00094 -0.00094 -2.51469 D57 1.30045 0.00000 0.00000 -0.00050 -0.00050 1.29995 D58 -2.91176 0.00001 0.00000 -0.00066 -0.00066 -2.91242 D59 -0.76340 0.00001 0.00000 -0.00058 -0.00058 -0.76398 D60 -1.65761 -0.00002 0.00000 -0.00671 -0.00671 -1.66432 D61 0.41336 -0.00001 0.00000 -0.00687 -0.00687 0.40649 D62 2.56172 -0.00002 0.00000 -0.00680 -0.00680 2.55493 D63 3.12951 -0.00000 0.00000 -0.00197 -0.00197 3.12754 D64 -1.08271 0.00000 0.00000 -0.00213 -0.00213 -1.08483 D65 1.06566 -0.00000 0.00000 -0.00205 -0.00205 1.06360 D66 2.38979 -0.00001 0.00000 0.01232 0.01232 2.40211 D67 -1.74305 -0.00001 0.00000 0.01185 0.01185 -1.73121 D68 0.32726 -0.00000 0.00000 0.01301 0.01300 0.34026 D69 0.69880 -0.00001 0.00000 0.01131 0.01131 0.71011 D70 2.84914 -0.00001 0.00000 0.01084 0.01084 2.85998 D71 -1.36373 -0.00001 0.00000 0.01200 0.01200 -1.35173 D72 -2.62622 0.00001 0.00000 0.01747 0.01747 -2.60875 D73 -0.47588 0.00001 0.00000 0.01700 0.01700 -0.45888 D74 1.59443 0.00002 0.00000 0.01816 0.01816 1.61259 D75 -1.12923 -0.00000 0.00000 0.01231 0.01231 -1.11692 D76 1.02111 -0.00001 0.00000 0.01184 0.01184 1.03295 D77 3.09142 0.00000 0.00000 0.01300 0.01300 3.10442 D78 3.07625 0.00000 0.00000 0.00141 0.00141 3.07766 D79 0.45401 -0.00001 0.00000 0.00002 0.00002 0.45403 D80 -1.65796 -0.00001 0.00000 0.00030 0.00030 -1.65766 D81 2.55144 -0.00001 0.00000 0.00005 0.00005 2.55150 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.028130 0.001800 NO RMS Displacement 0.005623 0.001200 NO Predicted change in Energy= 1.957387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006162 0.001587 0.000949 2 6 0 -0.004691 0.003314 1.507997 3 6 0 1.193916 0.004556 2.218852 4 6 0 1.216891 -0.020923 3.611892 5 6 0 0.006171 -0.055289 4.305255 6 6 0 -1.215027 -0.062222 3.639467 7 6 0 -1.252792 -0.036544 2.208260 8 8 0 -2.383607 -0.051731 1.562239 9 6 0 -2.512269 -0.103856 4.402034 10 1 0 -3.105382 0.803052 4.245361 11 1 0 -3.139669 -0.938539 4.075746 12 1 0 -2.333407 -0.205424 5.474592 13 1 0 0.012879 -0.078858 5.391668 14 1 0 2.158895 -0.015592 4.148089 15 1 0 2.130775 0.026866 1.668758 16 1 0 -0.521396 -0.878980 -0.396449 17 1 0 -0.528412 0.869655 -0.410164 18 1 0 1.013652 0.005296 -0.389681 19 6 0 -3.507526 2.016186 1.186135 20 6 0 -3.848302 1.633244 -0.208602 21 1 0 -3.096143 0.910899 -0.537533 22 1 0 -4.827071 1.161948 -0.274104 23 1 0 -3.811304 2.494817 -0.876346 24 6 0 -2.367276 2.921260 1.469456 25 1 0 -2.318041 3.735903 0.746090 26 1 0 -2.410851 3.329160 2.477305 27 1 0 -1.439181 2.342751 1.382365 28 1 0 -3.985333 1.507998 1.999182 29 35 0 -5.470108 3.742009 1.591925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507049 0.000000 3 C 2.521763 1.393547 0.000000 4 C 3.812515 2.432945 1.393462 0.000000 5 C 4.304699 2.797893 2.401541 1.395627 0.000000 6 C 3.834610 2.452014 2.797430 2.432425 1.390916 7 C 2.535303 1.431682 2.447077 2.840732 2.445961 8 O 2.844769 2.380171 3.637717 4.143141 3.638020 9 C 5.065692 3.830781 4.302772 3.812851 2.520767 10 H 5.316252 4.212722 4.819575 4.445476 3.228327 11 H 5.225579 4.160350 4.808060 4.476248 3.275533 12 H 5.951444 4.604386 4.804784 4.013516 2.619831 13 H 5.391352 3.884579 3.386528 2.149559 1.086689 14 H 4.678304 3.413436 2.157208 1.083932 2.158819 15 H 2.710853 2.141638 1.086649 2.147844 3.387005 16 H 1.094892 2.161560 3.250035 4.452494 4.802376 17 H 1.093299 2.168910 3.259836 4.473940 4.834922 18 H 1.092074 2.153650 2.614754 4.006817 4.802199 19 C 4.209849 4.052790 5.216965 5.688077 5.134782 20 C 4.179505 4.514059 5.828304 6.556571 6.171143 21 H 3.265700 3.816410 5.179163 6.057085 5.831849 22 H 4.966212 5.270073 6.618661 7.282144 6.768487 23 H 4.633029 5.136437 6.390140 7.194162 6.922799 24 C 4.031856 3.754691 4.663781 5.108104 4.747089 25 H 4.454788 4.456940 5.331587 5.901042 5.695853 26 H 4.794540 4.217869 4.910615 5.066642 4.542895 27 H 3.072931 2.747092 3.619402 4.196720 4.047582 28 H 4.700639 4.283789 5.397520 5.656993 4.867643 29 Br 6.810041 6.622361 7.666212 7.934474 7.195225 6 7 8 9 10 6 C 0.000000 7 C 1.431935 0.000000 8 O 2.383394 1.302427 0.000000 9 C 1.505350 2.530505 2.843186 0.000000 10 H 2.165467 2.878678 2.907018 1.094902 0.000000 11 H 2.159287 2.803819 2.770520 1.093979 1.750167 12 H 2.153826 3.444586 3.915693 1.092103 1.767478 13 H 2.139682 3.426047 4.517567 2.712263 3.437344 14 H 3.412363 3.924664 5.227069 4.678894 5.328438 15 H 3.884072 3.426895 4.516323 5.389410 5.887163 16 H 4.175744 2.833575 2.826417 5.252602 5.572487 17 H 4.211810 2.863925 2.860257 5.295343 5.321571 18 H 4.604954 3.447872 3.918496 5.950173 6.251917 19 C 3.948946 3.215940 2.383470 3.978332 3.315461 20 C 4.961489 3.919960 2.849622 5.104945 4.591180 21 H 4.683256 3.440199 2.417313 5.076412 4.784118 22 H 5.464567 4.513755 3.288721 5.369062 4.849596 23 H 5.802730 4.740102 3.803935 6.025105 5.439879 24 C 3.864944 3.246000 2.974483 4.215728 3.568929 25 H 4.900410 4.183784 3.875121 5.305412 4.633186 26 H 3.779165 3.569517 3.502643 3.937063 3.160636 27 H 3.305850 2.525448 2.580278 4.031848 3.652895 28 H 3.582000 3.145807 2.277981 3.246797 2.513282 29 Br 6.063853 5.695883 4.890790 5.606799 4.611954 11 12 13 14 15 11 H 0.000000 12 H 1.773214 0.000000 13 H 3.522677 2.351159 0.000000 14 H 5.378833 4.687902 2.481104 0.000000 15 H 5.873941 5.870882 4.284474 2.479853 0.000000 16 H 5.182609 6.181116 5.867533 5.346235 3.481329 17 H 5.496509 6.248532 5.903721 5.364974 3.479007 18 H 6.170976 6.755510 5.867932 4.680104 2.342136 19 C 4.149166 4.970410 5.871028 6.708921 5.998396 20 C 5.046966 6.162330 7.014487 7.601699 6.469490 21 H 4.970378 6.162272 6.767648 7.101329 5.741943 22 H 5.116695 6.413702 7.554183 8.351414 7.312643 23 H 6.063188 7.057613 7.780500 8.196974 6.919295 24 C 4.720952 5.081183 5.481751 6.023819 5.352541 25 H 5.797593 6.155731 6.447245 6.759457 5.865171 26 H 4.615132 4.634977 5.097310 5.904360 5.673206 27 H 4.573054 4.902974 4.903792 5.114408 4.264966 28 H 3.318556 4.212263 5.478391 6.685108 6.301564 29 Br 5.788596 6.363665 7.687666 8.880046 8.460591 16 17 18 19 20 16 H 0.000000 17 H 1.748702 0.000000 18 H 1.771542 1.767908 0.000000 19 C 4.450116 3.569009 5.193065 0.000000 20 C 4.173111 3.412530 5.130458 1.485956 0.000000 21 H 3.138932 2.571219 4.210985 2.088523 1.093490 22 H 4.766465 4.310733 5.955271 2.145512 1.088301 23 H 4.736697 3.692676 5.451125 2.138971 1.090669 24 C 4.618517 3.335187 4.836312 1.483105 2.582306 25 H 5.082368 3.571424 5.129092 2.136805 2.770255 26 H 5.434790 4.234409 5.567307 2.143295 3.486616 27 H 3.792895 2.492523 3.823641 2.103140 2.972951 28 H 4.841030 4.261775 5.740612 1.071261 2.215575 29 Br 7.056693 6.056330 7.741377 2.644779 3.212326 21 22 23 24 25 21 H 0.000000 22 H 1.768766 0.000000 23 H 1.770606 1.780736 0.000000 24 C 2.932713 3.490813 2.787447 0.000000 25 H 3.199028 3.736479 2.530302 1.090561 0.000000 26 H 3.925157 4.255018 3.728857 1.088136 1.780774 27 H 2.912341 3.951706 3.279004 1.097095 1.765818 28 H 2.753562 2.448693 3.045120 2.212697 3.051829 29 Br 4.264443 3.248426 3.224822 3.211883 3.263587 26 27 28 29 26 H 0.000000 27 H 1.765230 0.000000 28 H 2.454430 2.749575 0.000000 29 Br 3.211447 4.272026 2.713156 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419958 2.487106 0.148271 2 6 0 -2.725861 1.024063 -0.044409 3 6 0 -3.841566 0.620141 -0.775179 4 6 0 -4.156713 -0.726903 -0.942185 5 6 0 -3.334156 -1.689218 -0.354710 6 6 0 -2.212390 -1.334421 0.387184 7 6 0 -1.877396 0.046149 0.566743 8 8 0 -0.837477 0.403392 1.264786 9 6 0 -1.337677 -2.384563 1.018181 10 1 0 -0.327294 -2.379360 0.596386 11 1 0 -1.220504 -2.212793 2.092218 12 1 0 -1.756009 -3.382730 0.872068 13 1 0 -3.572871 -2.742416 -0.475879 14 1 0 -5.026616 -1.022553 -1.517309 15 1 0 -4.477660 1.377982 -1.224474 16 1 0 -2.404513 2.754988 1.209774 17 1 0 -1.436755 2.756530 -0.246729 18 1 0 -3.165885 3.110029 -0.349912 19 6 0 1.284875 0.488155 0.183415 20 6 0 1.634085 1.763284 0.861769 21 1 0 0.694437 2.266546 1.105715 22 1 0 2.182718 1.595784 1.786618 23 1 0 2.212158 2.415545 0.206066 24 6 0 0.799051 0.480219 -1.217838 25 1 0 1.352734 1.189685 -1.833808 26 1 0 0.853756 -0.511195 -1.662973 27 1 0 -0.253445 0.789848 -1.218638 28 1 0 1.228745 -0.412548 0.760635 29 35 0 3.741230 -0.384701 -0.263014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0709898 0.2316985 0.2093706 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6490356616 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000342 0.000053 0.000206 Ang= -0.05 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15431472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1318 522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-13 for 1916 1889. Error on total polarization charges = 0.03045 SCF Done: E(RB3LYP) = -3078.45997649 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000634 -0.000013881 -0.000007692 2 6 -0.000085347 -0.000083704 -0.000031447 3 6 0.000000144 0.000073405 0.000030511 4 6 -0.000030460 -0.000026245 -0.000039391 5 6 -0.000007024 -0.000054030 0.000029301 6 6 0.000048219 0.000141787 0.000083971 7 6 0.000111033 0.000076346 0.000101412 8 8 -0.000141728 0.000185574 -0.000241037 9 6 0.000019672 0.000010563 0.000114254 10 1 0.000028831 -0.000055752 -0.000092125 11 1 -0.000024577 -0.000016994 0.000024873 12 1 0.000005204 0.000016275 -0.000025637 13 1 0.000008222 -0.000000769 -0.000001731 14 1 0.000001617 -0.000010566 -0.000009568 15 1 -0.000009367 -0.000011492 -0.000006923 16 1 -0.000061964 0.000014907 -0.000007691 17 1 0.000027302 0.000012969 0.000012103 18 1 -0.000010747 -0.000034648 -0.000007044 19 6 0.000381706 -0.000496779 0.000020888 20 6 -0.000036673 0.000055320 0.000124907 21 1 -0.000006940 -0.000024339 -0.000135308 22 1 -0.000017609 0.000024444 -0.000003397 23 1 0.000021253 0.000004873 0.000002165 24 6 -0.000062837 0.000032833 0.000006582 25 1 0.000016730 -0.000016608 -0.000022539 26 1 -0.000009605 0.000033402 -0.000011368 27 1 0.000007932 0.000013538 0.000025187 28 1 -0.000007446 -0.000007257 0.000029271 29 35 -0.000164909 0.000156828 0.000037474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496779 RMS 0.000091646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172282 RMS 0.000038946 Search for a saddle point. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00028 0.00148 0.00756 0.00830 0.01052 Eigenvalues --- 0.01419 0.01542 0.01663 0.01734 0.02051 Eigenvalues --- 0.02149 0.02162 0.02170 0.02175 0.02183 Eigenvalues --- 0.02340 0.02773 0.03169 0.03507 0.03923 Eigenvalues --- 0.04715 0.04886 0.05233 0.05314 0.06878 Eigenvalues --- 0.07063 0.07082 0.07106 0.07131 0.08011 Eigenvalues --- 0.08915 0.09553 0.10963 0.11474 0.12583 Eigenvalues --- 0.15931 0.15976 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17702 0.22083 0.23440 Eigenvalues --- 0.24828 0.24900 0.24986 0.25011 0.30172 Eigenvalues --- 0.31207 0.31660 0.31827 0.32389 0.33993 Eigenvalues --- 0.34207 0.34251 0.34273 0.34307 0.34397 Eigenvalues --- 0.34573 0.34578 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38739 Eigenvalues --- 0.39648 0.43893 0.45037 0.46605 0.46978 Eigenvalues --- 0.66565 Eigenvectors required to have negative eigenvalues: D74 D72 D73 D32 D35 1 0.28053 0.26994 0.26170 -0.23623 -0.23187 D31 D33 D34 D36 D68 1 -0.22493 -0.22073 -0.22057 -0.21636 0.18490 RFO step: Lambda0=7.392169420D-08 Lambda=-6.12484296D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394886 RMS(Int)= 0.00001314 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84791 0.00000 0.00000 0.00007 0.00007 2.84798 R2 2.06905 0.00001 0.00000 -0.00011 -0.00011 2.06893 R3 2.06603 -0.00001 0.00000 0.00010 0.00010 2.06613 R4 2.06372 -0.00000 0.00000 -0.00001 -0.00001 2.06371 R5 2.63342 -0.00000 0.00000 0.00004 0.00004 2.63346 R6 2.70549 -0.00011 0.00000 -0.00024 -0.00024 2.70525 R7 2.63326 -0.00001 0.00000 -0.00005 -0.00005 2.63321 R8 2.05347 -0.00001 0.00000 -0.00003 -0.00003 2.05344 R9 2.63735 -0.00000 0.00000 -0.00002 -0.00002 2.63734 R10 2.04833 -0.00000 0.00000 -0.00001 -0.00001 2.04832 R11 2.62845 -0.00002 0.00000 -0.00004 -0.00004 2.62841 R12 2.05354 0.00000 0.00000 -0.00001 -0.00001 2.05354 R13 2.70596 0.00009 0.00000 0.00005 0.00005 2.70601 R14 2.84470 -0.00001 0.00000 -0.00003 -0.00003 2.84467 R15 2.46123 0.00011 0.00000 0.00027 0.00027 2.46150 R16 4.50411 -0.00017 0.00000 -0.00827 -0.00827 4.49584 R17 4.56806 0.00002 0.00000 -0.00229 -0.00229 4.56577 R18 4.30476 -0.00008 0.00000 0.00118 0.00118 4.30594 R19 2.06907 -0.00005 0.00000 -0.00005 -0.00005 2.06902 R20 2.06732 0.00003 0.00000 -0.00003 -0.00003 2.06729 R21 2.06378 -0.00003 0.00000 -0.00002 -0.00002 2.06376 R22 2.80805 -0.00002 0.00000 -0.00004 -0.00004 2.80801 R23 2.80266 -0.00001 0.00000 -0.00008 -0.00008 2.80258 R24 2.02439 -0.00001 0.00000 -0.00006 -0.00006 2.02433 R25 4.99791 0.00017 0.00000 0.00991 0.00991 5.00781 R26 2.06640 0.00003 0.00000 -0.00017 -0.00016 2.06623 R27 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R28 2.06107 0.00000 0.00000 0.00001 0.00001 2.06108 R29 2.06086 0.00000 0.00000 0.00002 0.00002 2.06088 R30 2.05628 0.00000 0.00000 0.00000 0.00000 2.05628 R31 2.07321 -0.00000 0.00000 -0.00005 -0.00005 2.07316 R32 5.12712 0.00006 0.00000 0.00104 0.00104 5.12816 A1 1.94372 0.00001 0.00000 -0.00013 -0.00013 1.94358 A2 1.95583 -0.00003 0.00000 0.00023 0.00023 1.95606 A3 1.93562 0.00001 0.00000 -0.00005 -0.00005 1.93556 A4 1.85177 -0.00000 0.00000 0.00010 0.00010 1.85188 A5 1.88846 0.00001 0.00000 0.00029 0.00029 1.88874 A6 1.88481 0.00000 0.00000 -0.00043 -0.00043 1.88437 A7 2.10708 0.00006 0.00000 -0.00004 -0.00004 2.10704 A8 2.08086 -0.00004 0.00000 0.00017 0.00017 2.08104 A9 2.09479 -0.00002 0.00000 -0.00015 -0.00015 2.09465 A10 2.12247 0.00001 0.00000 0.00003 0.00003 2.12250 A11 2.07526 -0.00001 0.00000 -0.00005 -0.00005 2.07521 A12 2.08545 0.00000 0.00000 0.00003 0.00003 2.08548 A13 2.07465 0.00003 0.00000 0.00012 0.00012 2.07478 A14 2.10455 -0.00002 0.00000 -0.00007 -0.00007 2.10448 A15 2.10398 -0.00001 0.00000 -0.00006 -0.00006 2.10393 A16 2.12230 -0.00004 0.00000 -0.00016 -0.00016 2.12214 A17 2.08503 0.00002 0.00000 0.00006 0.00006 2.08509 A18 2.07585 0.00002 0.00000 0.00010 0.00010 2.07595 A19 2.09612 -0.00001 0.00000 -0.00001 -0.00001 2.09611 A20 2.11094 0.00001 0.00000 0.00001 0.00001 2.11095 A21 2.07611 -0.00000 0.00000 -0.00000 -0.00000 2.07611 A22 2.05599 0.00003 0.00000 0.00017 0.00017 2.05616 A23 2.11136 -0.00016 0.00000 -0.00023 -0.00023 2.11113 A24 2.11583 0.00013 0.00000 0.00006 0.00006 2.11589 A25 2.06868 -0.00002 0.00000 -0.00025 -0.00025 2.06844 A26 2.32148 -0.00001 0.00000 -0.00269 -0.00269 2.31879 A27 2.10292 -0.00001 0.00000 0.00175 0.00176 2.10467 A28 0.90006 0.00004 0.00000 0.00101 0.00101 0.90106 A29 1.25212 0.00004 0.00000 0.00106 0.00106 1.25318 A30 1.95133 -0.00009 0.00000 -0.00036 -0.00036 1.95097 A31 1.94360 0.00004 0.00000 0.00006 0.00006 1.94366 A32 1.93793 0.00001 0.00000 0.00012 0.00012 1.93805 A33 1.85316 -0.00001 0.00000 -0.00008 -0.00008 1.85308 A34 1.88208 0.00006 0.00000 0.00018 0.00018 1.88226 A35 1.89219 -0.00001 0.00000 0.00009 0.00009 1.89228 A36 1.60346 0.00001 0.00000 0.00113 0.00113 1.60460 A37 1.70801 0.00002 0.00000 0.00031 0.00031 1.70832 A38 2.67222 -0.00001 0.00000 0.00027 0.00027 2.67249 A39 2.10934 -0.00001 0.00000 0.00024 0.00024 2.10958 A40 2.08040 0.00001 0.00000 0.00027 0.00027 2.08067 A41 1.71328 -0.00000 0.00000 -0.00064 -0.00064 1.71263 A42 2.07993 0.00000 0.00000 0.00050 0.00049 2.08042 A43 1.71428 -0.00001 0.00000 -0.00104 -0.00104 1.71324 A44 1.87008 0.00006 0.00000 -0.00018 -0.00018 1.86990 A45 1.95449 -0.00002 0.00000 -0.00002 -0.00002 1.95447 A46 1.94260 -0.00001 0.00000 -0.00000 -0.00000 1.94260 A47 1.89067 -0.00000 0.00000 0.00009 0.00009 1.89076 A48 1.89055 -0.00003 0.00000 0.00011 0.00011 1.89066 A49 1.91320 0.00001 0.00000 0.00001 0.00001 1.91321 A50 1.77677 -0.00010 0.00000 -0.00129 -0.00129 1.77548 A51 1.94320 -0.00001 0.00000 -0.00031 -0.00031 1.94289 A52 1.95510 0.00001 0.00000 0.00005 0.00005 1.95514 A53 1.88960 0.00003 0.00000 0.00048 0.00048 1.89009 A54 1.91362 -0.00000 0.00000 -0.00011 -0.00011 1.91351 A55 1.87869 -0.00001 0.00000 -0.00027 -0.00027 1.87842 A56 1.88081 -0.00001 0.00000 0.00016 0.00016 1.88097 A57 2.73831 0.00001 0.00000 -0.00024 -0.00024 2.73807 D1 2.10045 0.00005 0.00000 0.01017 0.01017 2.11063 D2 -1.00895 0.00005 0.00000 0.01061 0.01061 -0.99833 D3 -2.11147 0.00004 0.00000 0.01037 0.01037 -2.10111 D4 1.06231 0.00004 0.00000 0.01081 0.01081 1.07312 D5 -0.00372 0.00003 0.00000 0.00994 0.00994 0.00622 D6 -3.11312 0.00003 0.00000 0.01038 0.01038 -3.10274 D7 -3.11877 0.00001 0.00000 0.00064 0.00064 -3.11813 D8 0.02377 -0.00001 0.00000 0.00009 0.00009 0.02386 D9 -0.00962 0.00001 0.00000 0.00020 0.00020 -0.00943 D10 3.13291 -0.00000 0.00000 -0.00035 -0.00035 3.13256 D11 3.11910 0.00000 0.00000 -0.00081 -0.00081 3.11829 D12 -0.02001 0.00002 0.00000 -0.00038 -0.00038 -0.02039 D13 0.00947 0.00000 0.00000 -0.00037 -0.00037 0.00910 D14 -3.12964 0.00002 0.00000 0.00006 0.00006 -3.12958 D15 0.00574 -0.00001 0.00000 -0.00011 -0.00011 0.00564 D16 -3.13737 -0.00001 0.00000 -0.00026 -0.00026 -3.13763 D17 -3.13680 -0.00000 0.00000 0.00044 0.00044 -3.13636 D18 0.00327 0.00000 0.00000 0.00029 0.00029 0.00356 D19 -0.00199 0.00001 0.00000 0.00021 0.00021 -0.00179 D20 3.13789 -0.00000 0.00000 -0.00020 -0.00020 3.13770 D21 3.14112 0.00001 0.00000 0.00036 0.00036 3.14148 D22 -0.00218 -0.00000 0.00000 -0.00004 -0.00004 -0.00222 D23 0.00223 0.00000 0.00000 -0.00040 -0.00040 0.00183 D24 3.13818 -0.00002 0.00000 -0.00014 -0.00014 3.13804 D25 -3.13767 0.00001 0.00000 0.00001 0.00001 -3.13766 D26 -0.00172 -0.00001 0.00000 0.00026 0.00026 -0.00146 D27 -0.00586 -0.00001 0.00000 0.00047 0.00047 -0.00540 D28 3.13324 -0.00002 0.00000 0.00004 0.00004 3.13328 D29 3.14126 0.00001 0.00000 0.00022 0.00022 3.14148 D30 -0.00282 -0.00001 0.00000 -0.00021 -0.00021 -0.00303 D31 2.02444 0.00007 0.00000 -0.00262 -0.00262 2.02182 D32 -2.18880 0.00002 0.00000 -0.00293 -0.00293 -2.19172 D33 -0.07838 0.00004 0.00000 -0.00268 -0.00268 -0.08107 D34 -1.12274 0.00005 0.00000 -0.00237 -0.00237 -1.12511 D35 0.94721 0.00001 0.00000 -0.00267 -0.00267 0.94454 D36 3.05763 0.00003 0.00000 -0.00243 -0.00243 3.05520 D37 -1.65583 -0.00005 0.00000 0.00187 0.00187 -1.65396 D38 -0.56350 -0.00002 0.00000 0.00271 0.00271 -0.56079 D39 -2.18635 -0.00006 0.00000 0.00114 0.00115 -2.18521 D40 1.48833 -0.00004 0.00000 0.00231 0.00231 1.49064 D41 2.58066 -0.00000 0.00000 0.00316 0.00315 2.58381 D42 0.95781 -0.00004 0.00000 0.00158 0.00159 0.95940 D43 2.40772 -0.00001 0.00000 -0.00369 -0.00369 2.40403 D44 0.28709 -0.00001 0.00000 -0.00418 -0.00418 0.28291 D45 -1.91646 -0.00001 0.00000 -0.00256 -0.00255 -1.91901 D46 0.24276 -0.00000 0.00000 -0.00051 -0.00051 0.24225 D47 -1.87787 -0.00000 0.00000 -0.00100 -0.00100 -1.87887 D48 2.20177 -0.00000 0.00000 0.00063 0.00063 2.20239 D49 -2.00451 0.00001 0.00000 -0.00158 -0.00158 -2.00609 D50 -0.34005 0.00002 0.00000 0.00081 0.00081 -0.33924 D51 0.00289 0.00002 0.00000 0.00155 0.00155 0.00444 D52 1.78939 0.00000 0.00000 -0.00586 -0.00586 1.78353 D53 -0.47501 0.00000 0.00000 -0.00336 -0.00336 -0.47837 D54 -0.45076 -0.00001 0.00000 0.00084 0.00084 -0.44992 D55 1.62006 0.00001 0.00000 0.00082 0.00082 1.62088 D56 -2.51469 0.00000 0.00000 0.00082 0.00082 -2.51387 D57 1.29995 0.00002 0.00000 0.00193 0.00193 1.30188 D58 -2.91242 0.00004 0.00000 0.00191 0.00191 -2.91051 D59 -0.76398 0.00003 0.00000 0.00191 0.00191 -0.76208 D60 -1.66432 -0.00006 0.00000 -0.00474 -0.00474 -1.66906 D61 0.40649 -0.00004 0.00000 -0.00475 -0.00475 0.40174 D62 2.55493 -0.00005 0.00000 -0.00476 -0.00476 2.55017 D63 3.12754 -0.00000 0.00000 0.00033 0.00033 3.12787 D64 -1.08483 0.00002 0.00000 0.00032 0.00032 -1.08452 D65 1.06360 0.00001 0.00000 0.00031 0.00031 1.06391 D66 2.40211 -0.00002 0.00000 0.00462 0.00462 2.40673 D67 -1.73121 -0.00003 0.00000 0.00429 0.00429 -1.72692 D68 0.34026 -0.00002 0.00000 0.00483 0.00483 0.34509 D69 0.71011 -0.00004 0.00000 0.00304 0.00304 0.71315 D70 2.85998 -0.00005 0.00000 0.00271 0.00271 2.86269 D71 -1.35173 -0.00004 0.00000 0.00324 0.00324 -1.34849 D72 -2.60875 0.00004 0.00000 0.00968 0.00968 -2.59907 D73 -0.45888 0.00003 0.00000 0.00935 0.00935 -0.44953 D74 1.61259 0.00004 0.00000 0.00989 0.00989 1.62248 D75 -1.11692 -0.00003 0.00000 0.00442 0.00442 -1.11251 D76 1.03295 -0.00003 0.00000 0.00409 0.00409 1.03703 D77 3.10442 -0.00002 0.00000 0.00462 0.00462 3.10904 D78 3.07766 -0.00000 0.00000 0.00088 0.00088 3.07854 D79 0.45403 -0.00002 0.00000 -0.00164 -0.00164 0.45238 D80 -1.65766 -0.00003 0.00000 -0.00157 -0.00157 -1.65923 D81 2.55150 -0.00002 0.00000 -0.00169 -0.00169 2.54981 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.022652 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-3.025448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009105 0.002358 0.000514 2 6 0 -0.006556 0.004818 1.507595 3 6 0 1.192605 0.006633 2.217555 4 6 0 1.216681 -0.018918 3.610547 5 6 0 0.006612 -0.053821 4.305000 6 6 0 -1.215059 -0.061457 3.640127 7 6 0 -1.253898 -0.035479 2.208929 8 8 0 -2.385265 -0.051265 1.563604 9 6 0 -2.511703 -0.103842 4.403633 10 1 0 -3.103963 0.803985 4.249254 11 1 0 -3.140158 -0.937101 4.075797 12 1 0 -2.332189 -0.208033 5.475820 13 1 0 0.014248 -0.077637 5.391396 14 1 0 2.159137 -0.013375 4.145937 15 1 0 2.129002 0.028940 1.666704 16 1 0 -0.533383 -0.873216 -0.395922 17 1 0 -0.522760 0.875449 -0.410928 18 1 0 1.010437 -0.004068 -0.390776 19 6 0 -3.505936 2.013014 1.185534 20 6 0 -3.844015 1.631705 -0.210283 21 1 0 -3.091993 0.908765 -0.537926 22 1 0 -4.823223 1.161690 -0.278398 23 1 0 -3.804430 2.493814 -0.877196 24 6 0 -2.366793 2.918292 1.472403 25 1 0 -2.318683 3.735606 0.751968 26 1 0 -2.411085 3.322613 2.481662 27 1 0 -1.437753 2.341678 1.383149 28 1 0 -3.989316 1.507925 1.997176 29 35 0 -5.472222 3.743466 1.587861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507086 0.000000 3 C 2.521784 1.393568 0.000000 4 C 3.812525 2.432957 1.393435 0.000000 5 C 4.304881 2.798050 2.401596 1.395618 0.000000 6 C 3.834733 2.452052 2.797354 2.432291 1.390897 7 C 2.535357 1.431557 2.446881 2.840523 2.445964 8 O 2.844690 2.380030 3.637603 4.143071 3.638178 9 C 5.065741 3.830744 4.302678 3.812747 2.520742 10 H 5.317193 4.212991 4.819136 4.444444 3.227169 11 H 5.224367 4.159608 4.807965 4.476781 3.276413 12 H 5.951467 4.604420 4.804846 4.013662 2.620036 13 H 5.391526 3.884732 3.386576 2.149585 1.086684 14 H 4.678253 3.413415 2.157138 1.083926 2.158772 15 H 2.710793 2.141612 1.086634 2.147823 3.387033 16 H 1.094832 2.161450 3.253217 4.454698 4.802256 17 H 1.093350 2.169146 3.256722 4.471891 4.835675 18 H 1.092069 2.153640 2.614706 4.006662 4.802129 19 C 4.204146 4.047498 5.212189 5.684413 5.132336 20 C 4.172018 4.508210 5.822610 6.552399 6.168963 21 H 3.258172 3.810669 5.173421 6.052693 5.829395 22 H 4.959594 5.265777 6.614689 7.279984 6.768479 23 H 4.624091 5.128955 6.382312 7.187852 6.918789 24 C 4.028377 3.749705 4.658575 5.102955 4.742375 25 H 4.453759 4.453726 5.327506 5.896331 5.691291 26 H 4.790584 4.211689 4.904290 5.059733 4.535431 27 H 3.070038 2.743124 3.614893 4.192820 4.044975 28 H 4.700581 4.285020 5.399513 5.660090 4.871606 29 Br 6.808907 6.622495 7.666835 7.936512 7.198601 6 7 8 9 10 6 C 0.000000 7 C 1.431961 0.000000 8 O 2.383576 1.302568 0.000000 9 C 1.505332 2.530508 2.843328 0.000000 10 H 2.165176 2.879300 2.908727 1.094877 0.000000 11 H 2.159298 2.802873 2.768697 1.093962 1.750079 12 H 2.153888 3.444570 3.915716 1.092093 1.767563 13 H 2.139720 3.426087 4.517782 2.712341 3.435839 14 H 3.412235 3.924449 5.226995 4.678817 5.327192 15 H 3.883981 3.426685 4.516156 5.389299 5.886780 16 H 4.172927 2.829521 2.818655 5.247991 5.567634 17 H 4.215224 2.868449 2.868187 5.300462 5.327758 18 H 4.604812 3.447704 3.918242 5.949939 6.253888 19 C 3.946717 3.211749 2.379094 3.978158 3.318089 20 C 4.960228 3.916732 2.847281 5.106408 4.595679 21 H 4.681915 3.437353 2.416101 5.077510 4.788341 22 H 5.465324 4.512215 3.287532 5.372719 4.856278 23 H 5.800039 4.735683 3.801178 6.025456 5.443038 24 C 3.860625 3.241260 2.971014 4.212648 3.567159 25 H 4.896645 4.180620 3.873445 5.302196 4.630560 26 H 3.771532 3.562337 3.496648 3.929974 3.154038 27 H 3.304330 2.523210 2.580023 4.032029 3.654492 28 H 3.585910 3.147927 2.278604 3.251487 2.520166 29 Br 6.067345 5.697403 4.891817 5.612043 4.618681 11 12 13 14 15 11 H 0.000000 12 H 1.773251 0.000000 13 H 3.524168 2.351573 0.000000 14 H 5.379658 4.688121 2.481097 0.000000 15 H 5.873756 5.870923 4.284492 2.479778 0.000000 16 H 5.176449 6.177016 5.867358 5.349530 3.486631 17 H 5.501528 6.253140 5.904550 5.361679 3.473467 18 H 6.168327 6.755123 5.867820 4.679889 2.342114 19 C 4.146154 4.971648 5.869565 6.705467 5.993380 20 C 5.046252 6.164578 7.013334 7.597418 6.462883 21 H 4.969505 6.163577 6.765987 7.096709 5.735265 22 H 5.118266 6.418132 7.555371 8.349184 7.307529 23 H 6.061730 7.058915 7.777526 8.190360 6.910329 24 C 4.715910 5.079612 5.477542 6.018845 5.347736 25 H 5.792828 6.153637 6.442646 6.754610 5.861571 26 H 4.606298 4.629975 5.090236 5.897928 5.667877 27 H 4.571535 4.904181 4.901779 5.110469 4.260388 28 H 3.319621 4.218003 5.482998 6.688422 6.303207 29 Br 5.791032 6.371058 7.692143 8.882300 8.460646 16 17 18 19 20 16 H 0.000000 17 H 1.748762 0.000000 18 H 1.771672 1.767668 0.000000 19 C 4.434794 3.569605 5.191435 0.000000 20 C 4.155644 3.412171 5.125820 1.485934 0.000000 21 H 3.121235 2.572585 4.205335 2.088308 1.093403 22 H 4.749462 4.312015 5.950059 2.145482 1.088303 23 H 4.718926 3.688613 5.446004 2.138954 1.090674 24 C 4.607338 3.334756 4.839143 1.483061 2.582425 25 H 5.074070 3.571856 5.135568 2.136557 2.771094 26 H 5.423212 4.233374 5.569965 2.143291 3.486979 27 H 3.783983 2.491135 3.826613 2.103438 2.972067 28 H 4.831172 4.268020 5.743340 1.071230 2.215696 29 Br 7.045657 6.059526 7.744926 2.650021 3.216196 21 22 23 24 25 21 H 0.000000 22 H 1.768752 0.000000 23 H 1.770608 1.780744 0.000000 24 C 2.933519 3.490702 2.787041 0.000000 25 H 3.202009 3.736230 2.530547 1.090570 0.000000 26 H 3.925329 4.255106 3.729644 1.088136 1.780714 27 H 2.912092 3.951521 3.276197 1.097071 1.765633 28 H 2.755163 2.448166 3.044367 2.212940 3.050266 29 Br 4.268488 3.251105 3.227951 3.215266 3.262452 26 27 28 29 26 H 0.000000 27 H 1.765315 0.000000 28 H 2.453290 2.753660 0.000000 29 Br 3.216607 4.275963 2.713705 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416758 2.487282 0.149040 2 6 0 -2.723937 1.024586 -0.044524 3 6 0 -3.839903 0.622116 -0.775735 4 6 0 -4.156705 -0.724482 -0.942974 5 6 0 -3.335624 -1.688022 -0.355465 6 6 0 -2.213762 -1.334677 0.386941 7 6 0 -1.876982 0.045483 0.566525 8 8 0 -0.836808 0.401501 1.265075 9 6 0 -1.340609 -2.385928 1.018209 10 1 0 -0.330932 -2.383364 0.594768 11 1 0 -1.221254 -2.212780 2.091767 12 1 0 -1.761378 -3.383368 0.874226 13 1 0 -3.575796 -2.740876 -0.476696 14 1 0 -5.026925 -1.018889 -1.518248 15 1 0 -4.475130 1.380834 -1.224742 16 1 0 -2.391157 2.752222 1.211023 17 1 0 -1.437615 2.758459 -0.254884 18 1 0 -3.167626 3.111145 -0.340457 19 6 0 1.281219 0.487654 0.184968 20 6 0 1.630116 1.764407 0.860372 21 1 0 0.690288 2.266929 1.104756 22 1 0 2.180372 1.599212 1.784673 23 1 0 2.206474 2.416051 0.202541 24 6 0 0.795496 0.476006 -1.216248 25 1 0 1.351253 1.181935 -1.834423 26 1 0 0.847951 -0.517037 -1.658010 27 1 0 -0.256124 0.788503 -1.218784 28 1 0 1.231193 -0.412901 0.762922 29 35 0 3.743302 -0.384133 -0.263077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0710696 0.2316407 0.2093201 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.5764004218 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000035 0.000017 0.000069 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15404268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 827. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2005 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 827. Iteration 1 A^-1*A deviation from orthogonality is 7.31D-14 for 1927 1887. Error on total polarization charges = 0.03049 SCF Done: E(RB3LYP) = -3078.45998389 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004518 0.000000104 -0.000010189 2 6 -0.000088430 -0.000115491 -0.000032332 3 6 0.000028398 0.000027763 0.000034870 4 6 -0.000037864 0.000007945 -0.000057395 5 6 -0.000000363 -0.000087634 0.000008802 6 6 0.000000076 0.000143410 0.000024826 7 6 0.000193674 0.000087501 0.000178596 8 8 -0.000309762 0.000330317 -0.000267965 9 6 0.000008476 0.000010060 0.000088349 10 1 0.000000673 -0.000034436 -0.000075777 11 1 -0.000002705 -0.000019921 0.000024481 12 1 0.000007582 0.000030726 -0.000028277 13 1 0.000005415 0.000001318 -0.000009970 14 1 0.000004027 -0.000005531 -0.000009747 15 1 -0.000005371 -0.000009183 -0.000001608 16 1 -0.000035878 0.000016999 0.000013967 17 1 0.000014352 0.000010456 0.000005921 18 1 -0.000009195 -0.000019697 -0.000001987 19 6 0.000717914 -0.000871845 0.000041434 20 6 -0.000079190 0.000094027 0.000180696 21 1 0.000003557 -0.000032326 -0.000186642 22 1 -0.000017629 0.000030346 -0.000003100 23 1 0.000024837 0.000007722 -0.000002097 24 6 -0.000132850 0.000066344 0.000009872 25 1 0.000023041 -0.000017840 -0.000032564 26 1 -0.000016786 0.000038977 -0.000015337 27 1 0.000020195 0.000018529 0.000027422 28 1 -0.000027727 0.000015750 0.000039052 29 35 -0.000292985 0.000275612 0.000056699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871845 RMS 0.000151295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303342 RMS 0.000050051 Search for a saddle point. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00376 0.00111 0.00751 0.00817 0.01052 Eigenvalues --- 0.01418 0.01542 0.01669 0.01727 0.02051 Eigenvalues --- 0.02146 0.02161 0.02171 0.02175 0.02183 Eigenvalues --- 0.02331 0.02760 0.03150 0.03481 0.03923 Eigenvalues --- 0.04682 0.04885 0.05216 0.05313 0.06878 Eigenvalues --- 0.07063 0.07081 0.07104 0.07131 0.08005 Eigenvalues --- 0.08912 0.09553 0.10962 0.11467 0.12579 Eigenvalues --- 0.15927 0.15975 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17681 0.22081 0.23439 Eigenvalues --- 0.24818 0.24898 0.24985 0.25011 0.30172 Eigenvalues --- 0.31204 0.31660 0.31827 0.32386 0.33993 Eigenvalues --- 0.34207 0.34251 0.34272 0.34307 0.34397 Eigenvalues --- 0.34573 0.34577 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35198 0.35202 0.35523 0.38737 Eigenvalues --- 0.39643 0.43892 0.45036 0.46605 0.46978 Eigenvalues --- 0.66546 Eigenvectors required to have negative eigenvalues: R25 D74 D72 R16 D73 1 -0.36084 -0.32823 -0.31906 0.30797 -0.30757 D60 D62 D61 D68 D66 1 0.17313 0.17057 0.16814 -0.15388 -0.14471 RFO step: Lambda0=2.127042400D-05 Lambda=-1.37768175D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00999903 RMS(Int)= 0.00008914 Iteration 2 RMS(Cart)= 0.00009304 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84798 -0.00002 0.00000 -0.00009 -0.00009 2.84789 R2 2.06893 -0.00001 0.00000 -0.00033 -0.00033 2.06860 R3 2.06613 -0.00000 0.00000 0.00036 0.00036 2.06649 R4 2.06371 -0.00000 0.00000 0.00004 0.00004 2.06375 R5 2.63346 0.00001 0.00000 -0.00006 -0.00006 2.63340 R6 2.70525 -0.00008 0.00000 0.00074 0.00074 2.70599 R7 2.63321 -0.00003 0.00000 0.00006 0.00006 2.63327 R8 2.05344 -0.00001 0.00000 0.00005 0.00005 2.05349 R9 2.63734 0.00000 0.00000 -0.00000 -0.00000 2.63734 R10 2.04832 -0.00000 0.00000 0.00001 0.00001 2.04834 R11 2.62841 -0.00002 0.00000 0.00014 0.00014 2.62855 R12 2.05354 -0.00001 0.00000 0.00001 0.00001 2.05354 R13 2.70601 -0.00000 0.00000 -0.00018 -0.00018 2.70584 R14 2.84467 -0.00000 0.00000 0.00004 0.00004 2.84471 R15 2.46150 0.00016 0.00000 -0.00059 -0.00059 2.46091 R16 4.49584 -0.00029 0.00000 0.01834 0.01833 4.51417 R17 4.56577 0.00001 0.00000 0.00158 0.00159 4.56735 R18 4.30594 -0.00012 0.00000 -0.00089 -0.00089 4.30504 R19 2.06902 -0.00002 0.00000 -0.00018 -0.00018 2.06884 R20 2.06729 0.00001 0.00000 0.00031 0.00031 2.06760 R21 2.06376 -0.00003 0.00000 0.00014 0.00014 2.06390 R22 2.80801 -0.00003 0.00000 -0.00002 -0.00002 2.80799 R23 2.80258 -0.00003 0.00000 0.00002 0.00002 2.80260 R24 2.02433 -0.00003 0.00000 0.00014 0.00016 2.02449 R25 5.00781 0.00030 0.00000 -0.01848 -0.01848 4.98934 R26 2.06623 0.00004 0.00000 0.00033 0.00033 2.06656 R27 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R28 2.06108 0.00001 0.00000 -0.00007 -0.00007 2.06101 R29 2.06088 0.00001 0.00000 -0.00008 -0.00008 2.06080 R30 2.05628 0.00000 0.00000 0.00002 0.00002 2.05630 R31 2.07316 0.00000 0.00000 0.00013 0.00013 2.07330 R32 5.12816 0.00011 0.00000 -0.00007 -0.00007 5.12809 A1 1.94358 -0.00001 0.00000 -0.00029 -0.00029 1.94329 A2 1.95606 -0.00001 0.00000 0.00033 0.00033 1.95639 A3 1.93556 0.00001 0.00000 -0.00016 -0.00016 1.93541 A4 1.85188 0.00001 0.00000 0.00013 0.00013 1.85201 A5 1.88874 0.00001 0.00000 0.00044 0.00044 1.88918 A6 1.88437 0.00000 0.00000 -0.00044 -0.00044 1.88394 A7 2.10704 0.00003 0.00000 -0.00025 -0.00025 2.10679 A8 2.08104 -0.00001 0.00000 -0.00012 -0.00012 2.08092 A9 2.09465 -0.00002 0.00000 0.00038 0.00038 2.09502 A10 2.12250 -0.00001 0.00000 -0.00004 -0.00004 2.12246 A11 2.07521 0.00001 0.00000 0.00005 0.00005 2.07526 A12 2.08548 0.00001 0.00000 -0.00001 -0.00001 2.08547 A13 2.07478 0.00003 0.00000 -0.00032 -0.00032 2.07446 A14 2.10448 -0.00002 0.00000 0.00021 0.00021 2.10469 A15 2.10393 -0.00001 0.00000 0.00011 0.00011 2.10404 A16 2.12214 -0.00002 0.00000 0.00043 0.00043 2.12257 A17 2.08509 0.00001 0.00000 -0.00018 -0.00018 2.08491 A18 2.07595 0.00001 0.00000 -0.00025 -0.00025 2.07570 A19 2.09611 -0.00002 0.00000 0.00005 0.00005 2.09617 A20 2.11095 0.00003 0.00000 -0.00043 -0.00043 2.11052 A21 2.07611 -0.00001 0.00000 0.00038 0.00038 2.07649 A22 2.05616 0.00005 0.00000 -0.00049 -0.00049 2.05566 A23 2.11113 -0.00007 0.00000 0.00079 0.00079 2.11193 A24 2.11589 0.00002 0.00000 -0.00029 -0.00030 2.11560 A25 2.06844 -0.00004 0.00000 -0.00008 -0.00007 2.06836 A26 2.31879 -0.00002 0.00000 0.00228 0.00228 2.32107 A27 2.10467 -0.00003 0.00000 -0.00207 -0.00206 2.10261 A28 0.90106 0.00006 0.00000 -0.00211 -0.00211 0.89896 A29 1.25318 0.00007 0.00000 -0.00252 -0.00253 1.25065 A30 1.95097 -0.00005 0.00000 0.00104 0.00104 1.95201 A31 1.94366 0.00001 0.00000 0.00037 0.00037 1.94403 A32 1.93805 0.00000 0.00000 -0.00054 -0.00054 1.93751 A33 1.85308 -0.00001 0.00000 0.00042 0.00042 1.85350 A34 1.88226 0.00004 0.00000 -0.00006 -0.00006 1.88220 A35 1.89228 -0.00000 0.00000 -0.00127 -0.00127 1.89101 A36 1.60460 0.00002 0.00000 -0.00277 -0.00277 1.60182 A37 1.70832 0.00004 0.00000 0.00005 0.00005 1.70836 A38 2.67249 -0.00002 0.00000 -0.00034 -0.00033 2.67216 A39 2.10958 -0.00001 0.00000 0.00026 0.00025 2.10983 A40 2.08067 0.00002 0.00000 -0.00092 -0.00095 2.07971 A41 1.71263 -0.00001 0.00000 0.00078 0.00077 1.71341 A42 2.08042 0.00001 0.00000 -0.00126 -0.00128 2.07914 A43 1.71324 -0.00003 0.00000 0.00184 0.00184 1.71508 A44 1.86990 0.00008 0.00000 -0.00028 -0.00027 1.86963 A45 1.95447 -0.00003 0.00000 -0.00007 -0.00007 1.95440 A46 1.94260 -0.00001 0.00000 0.00031 0.00031 1.94290 A47 1.89076 -0.00000 0.00000 -0.00030 -0.00030 1.89046 A48 1.89066 -0.00005 0.00000 0.00011 0.00012 1.89077 A49 1.91321 0.00001 0.00000 0.00020 0.00020 1.91341 A50 1.77548 -0.00015 0.00000 0.00436 0.00436 1.77984 A51 1.94289 -0.00002 0.00000 0.00086 0.00086 1.94375 A52 1.95514 0.00000 0.00000 -0.00031 -0.00031 1.95484 A53 1.89009 0.00005 0.00000 -0.00104 -0.00104 1.88905 A54 1.91351 0.00000 0.00000 0.00032 0.00032 1.91383 A55 1.87842 -0.00002 0.00000 0.00099 0.00099 1.87941 A56 1.88097 -0.00002 0.00000 -0.00084 -0.00084 1.88013 A57 2.73807 0.00001 0.00000 0.00034 0.00035 2.73842 D1 2.11063 0.00004 0.00000 0.02082 0.02082 2.13144 D2 -0.99833 0.00003 0.00000 0.02047 0.02047 -0.97786 D3 -2.10111 0.00002 0.00000 0.02101 0.02101 -2.08010 D4 1.07312 0.00002 0.00000 0.02066 0.02066 1.09378 D5 0.00622 0.00002 0.00000 0.02056 0.02056 0.02678 D6 -3.10274 0.00001 0.00000 0.02022 0.02022 -3.08252 D7 -3.11813 -0.00001 0.00000 -0.00086 -0.00086 -3.11899 D8 0.02386 -0.00001 0.00000 -0.00083 -0.00083 0.02302 D9 -0.00943 0.00000 0.00000 -0.00052 -0.00052 -0.00995 D10 3.13256 -0.00000 0.00000 -0.00050 -0.00050 3.13207 D11 3.11829 0.00001 0.00000 -0.00016 -0.00016 3.11814 D12 -0.02039 0.00002 0.00000 -0.00176 -0.00176 -0.02215 D13 0.00910 0.00001 0.00000 -0.00049 -0.00049 0.00861 D14 -3.12958 0.00002 0.00000 -0.00209 -0.00209 -3.13168 D15 0.00564 -0.00000 0.00000 0.00082 0.00082 0.00646 D16 -3.13763 -0.00000 0.00000 0.00058 0.00058 -3.13705 D17 -3.13636 -0.00000 0.00000 0.00079 0.00079 -3.13556 D18 0.00356 -0.00000 0.00000 0.00055 0.00055 0.00411 D19 -0.00179 -0.00000 0.00000 -0.00009 -0.00009 -0.00188 D20 3.13770 -0.00000 0.00000 0.00032 0.00032 3.13801 D21 3.14148 -0.00000 0.00000 0.00015 0.00015 -3.14155 D22 -0.00222 0.00000 0.00000 0.00056 0.00056 -0.00166 D23 0.00183 0.00001 0.00000 -0.00093 -0.00093 0.00091 D24 3.13804 -0.00000 0.00000 -0.00079 -0.00079 3.13725 D25 -3.13766 0.00001 0.00000 -0.00133 -0.00133 -3.13899 D26 -0.00146 -0.00001 0.00000 -0.00119 -0.00119 -0.00265 D27 -0.00540 -0.00001 0.00000 0.00119 0.00119 -0.00420 D28 3.13328 -0.00002 0.00000 0.00281 0.00281 3.13608 D29 3.14148 0.00000 0.00000 0.00106 0.00106 -3.14064 D30 -0.00303 -0.00001 0.00000 0.00268 0.00268 -0.00036 D31 2.02182 0.00006 0.00000 0.02252 0.02252 2.04434 D32 -2.19172 0.00003 0.00000 0.02399 0.02399 -2.16773 D33 -0.08107 0.00004 0.00000 0.02226 0.02226 -0.05881 D34 -1.12511 0.00005 0.00000 0.02265 0.02265 -1.10245 D35 0.94454 0.00002 0.00000 0.02413 0.02413 0.96867 D36 3.05520 0.00003 0.00000 0.02239 0.02239 3.07759 D37 -1.65396 -0.00007 0.00000 0.00273 0.00272 -1.65124 D38 -0.56079 -0.00002 0.00000 0.00008 0.00007 -0.56072 D39 -2.18521 -0.00008 0.00000 0.00440 0.00441 -2.18079 D40 1.49064 -0.00006 0.00000 0.00107 0.00106 1.49170 D41 2.58381 -0.00001 0.00000 -0.00158 -0.00159 2.58222 D42 0.95940 -0.00007 0.00000 0.00274 0.00275 0.96215 D43 2.40403 -0.00000 0.00000 0.00326 0.00326 2.40729 D44 0.28291 -0.00000 0.00000 0.00350 0.00351 0.28642 D45 -1.91901 -0.00000 0.00000 -0.00113 -0.00113 -1.92014 D46 0.24225 -0.00000 0.00000 0.00055 0.00055 0.24280 D47 -1.87887 -0.00000 0.00000 0.00079 0.00079 -1.87807 D48 2.20239 -0.00001 0.00000 -0.00384 -0.00384 2.19855 D49 -2.00609 0.00002 0.00000 0.00246 0.00246 -2.00363 D50 -0.33924 0.00003 0.00000 -0.00108 -0.00108 -0.34032 D51 0.00444 0.00003 0.00000 -0.00239 -0.00240 0.00204 D52 1.78353 0.00001 0.00000 0.00944 0.00945 1.79298 D53 -0.47837 0.00000 0.00000 0.00817 0.00817 -0.47020 D54 -0.44992 -0.00002 0.00000 -0.00032 -0.00031 -0.45023 D55 1.62088 0.00002 0.00000 -0.00090 -0.00089 1.61999 D56 -2.51387 0.00000 0.00000 -0.00046 -0.00045 -2.51433 D57 1.30188 0.00004 0.00000 -0.00192 -0.00192 1.29996 D58 -2.91051 0.00007 0.00000 -0.00250 -0.00250 -2.91301 D59 -0.76208 0.00006 0.00000 -0.00206 -0.00207 -0.76414 D60 -1.66906 -0.00010 0.00000 0.01115 0.01115 -1.65791 D61 0.40174 -0.00007 0.00000 0.01057 0.01057 0.41231 D62 2.55017 -0.00009 0.00000 0.01101 0.01101 2.56117 D63 3.12787 -0.00000 0.00000 0.00088 0.00088 3.12875 D64 -1.08452 0.00003 0.00000 0.00030 0.00030 -1.08422 D65 1.06391 0.00002 0.00000 0.00074 0.00074 1.06465 D66 2.40673 -0.00003 0.00000 -0.01669 -0.01669 2.39003 D67 -1.72692 -0.00004 0.00000 -0.01587 -0.01587 -1.74279 D68 0.34509 -0.00002 0.00000 -0.01776 -0.01776 0.32733 D69 0.71315 -0.00007 0.00000 -0.01349 -0.01349 0.69966 D70 2.86269 -0.00008 0.00000 -0.01267 -0.01267 2.85002 D71 -1.34849 -0.00007 0.00000 -0.01456 -0.01456 -1.36305 D72 -2.59907 0.00007 0.00000 -0.02653 -0.02653 -2.62560 D73 -0.44953 0.00006 0.00000 -0.02571 -0.02571 -0.47524 D74 1.62248 0.00008 0.00000 -0.02760 -0.02760 1.59488 D75 -1.11251 -0.00004 0.00000 -0.01571 -0.01571 -1.12822 D76 1.03703 -0.00005 0.00000 -0.01489 -0.01489 1.02214 D77 3.10904 -0.00003 0.00000 -0.01678 -0.01678 3.09226 D78 3.07854 -0.00000 0.00000 -0.00258 -0.00259 3.07595 D79 0.45238 -0.00003 0.00000 0.00262 0.00262 0.45500 D80 -1.65923 -0.00004 0.00000 0.00303 0.00303 -1.65620 D81 2.54981 -0.00003 0.00000 0.00289 0.00289 2.55270 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.045507 0.001800 NO RMS Displacement 0.009998 0.001200 NO Predicted change in Energy= 3.766390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007251 0.003659 0.001340 2 6 0 -0.005509 0.004507 1.508377 3 6 0 1.193418 0.007712 2.218661 4 6 0 1.217075 -0.018270 3.611682 5 6 0 0.006627 -0.056043 4.305322 6 6 0 -1.214934 -0.066007 3.640126 7 6 0 -1.253590 -0.038366 2.209047 8 8 0 -2.384801 -0.053155 1.564054 9 6 0 -2.511329 -0.112509 4.403862 10 1 0 -3.116850 0.783506 4.233418 11 1 0 -3.127646 -0.961182 4.092383 12 1 0 -2.330416 -0.194833 5.477790 13 1 0 0.013783 -0.079923 5.391724 14 1 0 2.159232 -0.011092 4.147593 15 1 0 2.129989 0.031496 1.668117 16 1 0 -0.547837 -0.861333 -0.395941 17 1 0 -0.503827 0.886919 -0.409871 18 1 0 1.012291 -0.021493 -0.389246 19 6 0 -3.508421 2.020554 1.185179 20 6 0 -3.849279 1.634316 -0.208597 21 1 0 -3.097750 0.909996 -0.534908 22 1 0 -4.828442 1.163701 -0.272958 23 1 0 -3.811099 2.493831 -0.878870 24 6 0 -2.367157 2.924728 1.467119 25 1 0 -2.309557 3.731780 0.735955 26 1 0 -2.416449 3.342777 2.470545 27 1 0 -1.440785 2.341529 1.393404 28 1 0 -3.983199 1.510744 1.999054 29 35 0 -5.467055 3.744990 1.586375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507038 0.000000 3 C 2.521534 1.393535 0.000000 4 C 3.812351 2.432925 1.393464 0.000000 5 C 4.304419 2.797627 2.401394 1.395618 0.000000 6 C 3.834594 2.451945 2.797527 2.432644 1.390970 7 C 2.535566 1.431950 2.447461 2.841122 2.445983 8 O 2.845707 2.380641 3.638113 4.143369 3.637786 9 C 5.066172 3.831013 4.302872 3.812798 2.520516 10 H 5.309260 4.208696 4.820737 4.451101 3.235138 11 H 5.234923 4.166219 4.808449 4.471774 3.269294 12 H 5.952142 4.604472 4.804201 4.012259 2.618341 13 H 5.391073 3.884313 3.386377 2.149480 1.086688 14 H 4.678170 3.413475 2.157297 1.083933 2.158844 15 H 2.710482 2.141635 1.086660 2.147867 3.386913 16 H 1.094658 2.161071 3.259348 4.459452 4.801854 17 H 1.093541 2.169481 3.250050 4.466963 4.835576 18 H 1.092088 2.153501 2.614353 4.006167 4.801201 19 C 4.210408 4.054540 5.217941 5.689907 5.138396 20 C 4.179031 4.514293 5.828054 6.556944 6.172584 21 H 3.264996 3.815347 5.177874 6.055873 5.830799 22 H 4.966369 5.270442 6.618706 7.282565 6.769514 23 H 4.630874 5.135971 6.389106 7.194320 6.924792 24 C 4.031167 3.755898 4.663849 5.109511 4.751341 25 H 4.442878 4.449476 5.323339 5.896593 5.696727 26 H 4.801138 4.228764 4.921102 5.079501 4.559571 27 H 3.075467 2.744978 3.614799 4.189705 4.040127 28 H 4.697907 4.281533 5.394877 5.655202 4.867485 29 Br 6.805832 6.620103 7.663480 7.933573 7.197341 6 7 8 9 10 6 C 0.000000 7 C 1.431868 0.000000 8 O 2.383029 1.302257 0.000000 9 C 1.505355 2.530735 2.843245 0.000000 10 H 2.165860 2.871460 2.891608 1.094782 0.000000 11 H 2.159709 2.812584 2.787253 1.094126 1.750412 12 H 2.153579 3.445101 3.916677 1.092167 1.767509 13 H 2.139635 3.425988 4.517187 2.711664 3.447904 14 H 3.412556 3.925055 5.227301 4.678685 5.336271 15 H 3.884178 3.427258 4.516782 5.389515 5.888599 16 H 4.167421 2.821582 2.805204 5.239670 5.544031 17 H 4.220926 2.876983 2.884127 5.310457 5.329045 18 H 4.604167 3.447554 3.918752 5.949627 6.250348 19 C 3.954818 3.220515 2.388794 3.987991 3.312911 20 C 4.964226 3.921794 2.852113 5.110410 4.581684 21 H 4.682786 3.439419 2.416940 5.077485 4.770041 22 H 5.466429 4.514961 3.290400 5.373115 4.835444 23 H 5.806390 4.742162 3.806487 6.032385 5.435318 24 C 3.872218 3.251217 2.979513 4.227299 3.577608 25 H 4.904650 4.183188 3.875196 5.317219 4.645028 26 H 3.798864 3.585073 3.514980 3.960520 3.185617 27 H 3.300757 2.522740 2.579690 4.028800 3.647233 28 H 3.583651 3.145569 2.278132 3.253376 2.504360 29 Br 6.068123 5.696910 4.891492 5.617370 4.615267 11 12 13 14 15 11 H 0.000000 12 H 1.772632 0.000000 13 H 3.511906 2.348590 0.000000 14 H 5.371852 4.686162 2.481038 0.000000 15 H 5.874113 5.870268 4.284389 2.480014 0.000000 16 H 5.177879 6.174344 5.867119 5.356756 3.496889 17 H 5.529032 6.258688 5.904339 5.354324 3.462192 18 H 6.173094 6.754691 5.866860 4.679582 2.341965 19 C 4.181815 4.972137 5.874772 6.710125 5.998438 20 C 5.075017 6.163419 7.016086 7.601708 6.468596 21 H 4.991395 6.161330 6.766576 7.100005 5.740587 22 H 5.144321 6.415361 7.555287 8.351586 7.312279 23 H 6.092420 7.058928 7.782948 8.196635 6.917136 24 C 4.750858 5.081190 5.486285 6.024299 5.351216 25 H 5.827416 6.156600 6.450052 6.754143 5.854110 26 H 4.654055 4.643879 5.114117 5.915893 5.681424 27 H 4.586708 4.889457 4.895484 5.106907 4.261707 28 H 3.350286 4.212160 5.478713 6.682938 6.298314 29 Br 5.822453 6.364261 7.690918 8.878527 8.456464 16 17 18 19 20 16 H 0.000000 17 H 1.748862 0.000000 18 H 1.771829 1.767555 0.000000 19 C 4.423830 3.585652 5.204384 0.000000 20 C 4.142811 3.433826 5.138988 1.485926 0.000000 21 H 3.107889 2.597038 4.216791 2.088226 1.093578 22 H 4.737031 4.335625 5.960903 2.145417 1.088293 23 H 4.705234 3.706775 5.461839 2.139136 1.090637 24 C 4.595125 3.338825 4.852523 1.483073 2.582610 25 H 5.047924 3.559047 5.136907 2.137141 2.768082 26 H 5.420608 4.241009 5.590436 2.143092 3.485634 27 H 3.775902 2.499116 3.844385 2.102738 2.977818 28 H 4.812947 4.277629 5.745141 1.071313 2.215159 29 Br 7.024705 6.065245 7.750574 2.640243 3.208437 21 22 23 24 25 21 H 0.000000 22 H 1.768694 0.000000 23 H 1.770794 1.780832 0.000000 24 C 2.932750 3.490990 2.788244 0.000000 25 H 3.193557 3.736003 2.528795 1.090528 0.000000 26 H 3.926237 4.253574 3.726169 1.088145 1.780885 27 H 2.917740 3.954777 3.287068 1.097142 1.766296 28 H 2.750615 2.448859 3.046067 2.212215 3.054422 29 Br 4.260356 3.244688 3.222579 3.208803 3.270043 26 27 28 29 26 H 0.000000 27 H 1.764838 0.000000 28 H 2.456289 2.742424 0.000000 29 Br 3.201519 4.268230 2.713666 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414826 2.488034 0.152134 2 6 0 -2.723380 1.025947 -0.043467 3 6 0 -3.838276 0.625889 -0.777564 4 6 0 -4.156051 -0.720139 -0.947766 5 6 0 -3.337361 -1.685138 -0.359317 6 6 0 -2.217035 -1.334264 0.386709 7 6 0 -1.878424 0.045071 0.568428 8 8 0 -0.838097 0.398159 1.267657 9 6 0 -1.347789 -2.387982 1.019310 10 1 0 -0.330259 -2.372828 0.615638 11 1 0 -1.250712 -2.230452 2.097676 12 1 0 -1.758818 -3.386146 0.853319 13 1 0 -3.578022 -2.737599 -0.483004 14 1 0 -5.025073 -1.012944 -1.525675 15 1 0 -4.471891 1.386010 -1.226539 16 1 0 -2.370573 2.747177 1.214755 17 1 0 -1.443450 2.763184 -0.268048 18 1 0 -3.175205 3.113169 -0.320821 19 6 0 1.288533 0.485111 0.183121 20 6 0 1.637194 1.757262 0.867258 21 1 0 0.697001 2.258611 1.113429 22 1 0 2.185488 1.585678 1.791549 23 1 0 2.215015 2.412942 0.214803 24 6 0 0.802515 0.482638 -1.218052 25 1 0 1.348218 1.202339 -1.829190 26 1 0 0.867197 -0.504973 -1.670269 27 1 0 -0.253451 0.780382 -1.215666 28 1 0 1.227265 -0.416887 0.757888 29 35 0 3.740898 -0.384786 -0.264167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0700770 0.2316112 0.2093756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.5870997550 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 0.000101 0.000358 Ang= -0.14 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15336363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 670. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1244 889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 670. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-13 for 1897 1883. Error on total polarization charges = 0.03041 SCF Done: E(RB3LYP) = -3078.45997952 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010127 0.000008124 -0.000005154 2 6 -0.000127401 -0.000174550 -0.000046727 3 6 -0.000026333 0.000022054 0.000056694 4 6 -0.000020325 -0.000023825 -0.000043212 5 6 -0.000047371 -0.000058935 0.000053288 6 6 0.000155727 0.000236862 0.000235800 7 6 0.000025948 0.000189094 -0.000037233 8 8 0.000014159 -0.000033124 -0.000201019 9 6 0.000036062 -0.000010077 0.000217416 10 1 0.000069085 -0.000076993 -0.000138957 11 1 -0.000074873 0.000008756 -0.000013287 12 1 0.000007184 -0.000021724 -0.000052753 13 1 0.000009253 -0.000006292 0.000007897 14 1 0.000001857 -0.000009203 -0.000011215 15 1 -0.000012159 -0.000003548 -0.000008942 16 1 -0.000009912 -0.000017152 -0.000001215 17 1 -0.000022219 -0.000002014 -0.000005370 18 1 -0.000009472 0.000031530 -0.000016023 19 6 -0.000010110 -0.000069797 -0.000024934 20 6 0.000055327 -0.000016915 0.000103728 21 1 0.000000181 -0.000003133 -0.000117669 22 1 -0.000024077 0.000025430 -0.000009273 23 1 0.000022327 0.000008392 0.000006193 24 6 -0.000013956 -0.000018404 0.000016808 25 1 0.000013423 -0.000004870 -0.000014485 26 1 -0.000001326 0.000021418 -0.000006102 27 1 0.000013732 -0.000002734 -0.000008951 28 1 0.000015861 -0.000025529 0.000044535 29 35 -0.000030467 0.000027158 0.000020162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236862 RMS 0.000068945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259799 RMS 0.000046743 Search for a saddle point. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00219 0.00156 0.00530 0.00773 0.01046 Eigenvalues --- 0.01301 0.01420 0.01552 0.01701 0.02027 Eigenvalues --- 0.02075 0.02160 0.02171 0.02175 0.02183 Eigenvalues --- 0.02261 0.02430 0.02823 0.03372 0.03923 Eigenvalues --- 0.04514 0.04885 0.05173 0.05313 0.06878 Eigenvalues --- 0.07063 0.07081 0.07107 0.07132 0.07989 Eigenvalues --- 0.08901 0.09553 0.10959 0.11448 0.12566 Eigenvalues --- 0.15930 0.15976 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17607 0.22077 0.23440 Eigenvalues --- 0.24823 0.24887 0.24986 0.25011 0.30172 Eigenvalues --- 0.31201 0.31660 0.31827 0.32377 0.33993 Eigenvalues --- 0.34206 0.34251 0.34272 0.34307 0.34397 Eigenvalues --- 0.34573 0.34576 0.34735 0.34751 0.35008 Eigenvalues --- 0.35027 0.35197 0.35202 0.35523 0.38724 Eigenvalues --- 0.39644 0.43892 0.45032 0.46602 0.46977 Eigenvalues --- 0.66477 Eigenvectors required to have negative eigenvalues: R25 D74 D72 R16 D73 1 -0.33939 -0.31286 -0.30425 0.30222 -0.29284 D60 D32 D62 D35 D61 1 0.15530 0.15436 0.15318 0.15303 0.14804 RFO step: Lambda0=1.166626557D-06 Lambda=-5.71785464D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446936 RMS(Int)= 0.00001308 Iteration 2 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84789 0.00002 0.00000 -0.00007 -0.00007 2.84782 R2 2.06860 0.00001 0.00000 0.00015 0.00015 2.06876 R3 2.06649 0.00001 0.00000 -0.00007 -0.00007 2.06642 R4 2.06375 -0.00000 0.00000 0.00000 0.00000 2.06375 R5 2.63340 0.00000 0.00000 -0.00007 -0.00007 2.63333 R6 2.70599 -0.00017 0.00000 -0.00028 -0.00028 2.70571 R7 2.63327 0.00001 0.00000 0.00004 0.00004 2.63331 R8 2.05349 -0.00001 0.00000 0.00000 0.00000 2.05349 R9 2.63734 0.00001 0.00000 0.00004 0.00004 2.63737 R10 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R11 2.62855 -0.00006 0.00000 -0.00007 -0.00007 2.62849 R12 2.05354 0.00001 0.00000 0.00002 0.00002 2.05357 R13 2.70584 0.00025 0.00000 0.00056 0.00056 2.70640 R14 2.84471 -0.00002 0.00000 -0.00001 -0.00001 2.84470 R15 2.46091 0.00006 0.00000 -0.00008 -0.00008 2.46083 R16 4.51417 -0.00006 0.00000 0.00407 0.00407 4.51823 R17 4.56735 0.00004 0.00000 0.00242 0.00242 4.56978 R18 4.30504 -0.00003 0.00000 -0.00211 -0.00212 4.30293 R19 2.06884 -0.00008 0.00000 -0.00032 -0.00032 2.06852 R20 2.06760 0.00004 0.00000 0.00027 0.00027 2.06787 R21 2.06390 -0.00005 0.00000 -0.00017 -0.00017 2.06373 R22 2.80799 -0.00003 0.00000 -0.00001 -0.00001 2.80799 R23 2.80260 -0.00000 0.00000 0.00009 0.00009 2.80270 R24 2.02449 0.00002 0.00000 0.00009 0.00009 2.02458 R25 4.98934 0.00004 0.00000 -0.00497 -0.00497 4.98437 R26 2.06656 0.00003 0.00000 0.00015 0.00015 2.06672 R27 2.05658 0.00001 0.00000 0.00003 0.00003 2.05660 R28 2.06101 0.00000 0.00000 0.00002 0.00002 2.06102 R29 2.06080 0.00001 0.00000 -0.00000 -0.00000 2.06080 R30 2.05630 0.00000 0.00000 0.00001 0.00001 2.05631 R31 2.07330 0.00001 0.00000 0.00007 0.00007 2.07337 R32 5.12809 0.00001 0.00000 0.00009 0.00009 5.12817 A1 1.94329 -0.00001 0.00000 0.00021 0.00021 1.94350 A2 1.95639 -0.00001 0.00000 -0.00066 -0.00066 1.95573 A3 1.93541 0.00002 0.00000 0.00032 0.00032 1.93573 A4 1.85201 -0.00000 0.00000 -0.00026 -0.00026 1.85175 A5 1.88918 0.00001 0.00000 0.00001 0.00001 1.88919 A6 1.88394 -0.00001 0.00000 0.00037 0.00037 1.88431 A7 2.10679 0.00009 0.00000 0.00057 0.00057 2.10736 A8 2.08092 -0.00005 0.00000 -0.00054 -0.00054 2.08038 A9 2.09502 -0.00004 0.00000 0.00000 0.00000 2.09503 A10 2.12246 0.00005 0.00000 0.00005 0.00005 2.12251 A11 2.07526 -0.00003 0.00000 -0.00004 -0.00004 2.07522 A12 2.08547 -0.00001 0.00000 -0.00001 -0.00001 2.08546 A13 2.07446 0.00004 0.00000 0.00010 0.00010 2.07456 A14 2.10469 -0.00002 0.00000 -0.00008 -0.00008 2.10461 A15 2.10404 -0.00001 0.00000 -0.00002 -0.00002 2.10401 A16 2.12257 -0.00008 0.00000 -0.00015 -0.00015 2.12242 A17 2.08491 0.00003 0.00000 0.00006 0.00006 2.08497 A18 2.07570 0.00004 0.00000 0.00009 0.00009 2.07579 A19 2.09617 0.00002 0.00000 0.00001 0.00001 2.09617 A20 2.11052 0.00003 0.00000 0.00006 0.00006 2.11058 A21 2.07649 -0.00005 0.00000 -0.00008 -0.00008 2.07641 A22 2.05566 0.00001 0.00000 -0.00002 -0.00002 2.05564 A23 2.11193 -0.00026 0.00000 -0.00114 -0.00114 2.11079 A24 2.11560 0.00025 0.00000 0.00116 0.00116 2.11676 A25 2.06836 -0.00002 0.00000 -0.00009 -0.00008 2.06828 A26 2.32107 -0.00004 0.00000 0.00352 0.00352 2.32459 A27 2.10261 -0.00002 0.00000 -0.00209 -0.00208 2.10053 A28 0.89896 0.00002 0.00000 -0.00035 -0.00035 0.89861 A29 1.25065 0.00003 0.00000 -0.00051 -0.00051 1.25014 A30 1.95201 -0.00017 0.00000 -0.00092 -0.00092 1.95109 A31 1.94403 0.00007 0.00000 0.00043 0.00043 1.94446 A32 1.93751 0.00003 0.00000 0.00031 0.00031 1.93782 A33 1.85350 -0.00003 0.00000 -0.00063 -0.00063 1.85288 A34 1.88220 0.00011 0.00000 0.00094 0.00094 1.88314 A35 1.89101 -0.00001 0.00000 -0.00013 -0.00013 1.89088 A36 1.60182 0.00000 0.00000 -0.00023 -0.00023 1.60159 A37 1.70836 -0.00000 0.00000 -0.00012 -0.00012 1.70824 A38 2.67216 -0.00001 0.00000 -0.00057 -0.00056 2.67159 A39 2.10983 -0.00003 0.00000 -0.00031 -0.00031 2.10952 A40 2.07971 0.00003 0.00000 0.00012 0.00011 2.07983 A41 1.71341 0.00001 0.00000 0.00024 0.00025 1.71365 A42 2.07914 0.00000 0.00000 -0.00040 -0.00040 2.07874 A43 1.71508 0.00001 0.00000 0.00072 0.00072 1.71581 A44 1.86963 0.00005 0.00000 0.00090 0.00090 1.87053 A45 1.95440 -0.00001 0.00000 0.00010 0.00010 1.95450 A46 1.94290 -0.00002 0.00000 -0.00039 -0.00039 1.94252 A47 1.89046 -0.00001 0.00000 -0.00005 -0.00005 1.89040 A48 1.89077 -0.00002 0.00000 -0.00041 -0.00041 1.89036 A49 1.91341 0.00001 0.00000 -0.00014 -0.00014 1.91327 A50 1.77984 -0.00006 0.00000 0.00034 0.00034 1.78018 A51 1.94375 -0.00000 0.00000 0.00023 0.00023 1.94398 A52 1.95484 0.00001 0.00000 0.00002 0.00002 1.95485 A53 1.88905 0.00000 0.00000 -0.00029 -0.00029 1.88875 A54 1.91383 -0.00000 0.00000 0.00002 0.00002 1.91385 A55 1.87941 -0.00001 0.00000 0.00024 0.00024 1.87965 A56 1.88013 0.00000 0.00000 -0.00022 -0.00022 1.87991 A57 2.73842 -0.00001 0.00000 0.00049 0.00049 2.73891 D1 2.13144 0.00000 0.00000 -0.00851 -0.00851 2.12293 D2 -0.97786 -0.00002 0.00000 -0.00979 -0.00979 -0.98765 D3 -2.08010 -0.00001 0.00000 -0.00914 -0.00914 -2.08924 D4 1.09378 -0.00003 0.00000 -0.01041 -0.01041 1.08337 D5 0.02678 -0.00002 0.00000 -0.00889 -0.00889 0.01789 D6 -3.08252 -0.00004 0.00000 -0.01016 -0.01016 -3.09268 D7 -3.11899 -0.00000 0.00000 -0.00084 -0.00084 -3.11983 D8 0.02302 -0.00001 0.00000 -0.00100 -0.00100 0.02202 D9 -0.00995 0.00002 0.00000 0.00043 0.00043 -0.00952 D10 3.13207 0.00001 0.00000 0.00027 0.00027 3.13234 D11 3.11814 0.00002 0.00000 0.00221 0.00221 3.12035 D12 -0.02215 0.00005 0.00000 0.00318 0.00318 -0.01897 D13 0.00861 -0.00000 0.00000 0.00094 0.00094 0.00955 D14 -3.13168 0.00002 0.00000 0.00191 0.00191 -3.12977 D15 0.00646 -0.00002 0.00000 -0.00104 -0.00104 0.00542 D16 -3.13705 -0.00002 0.00000 -0.00059 -0.00059 -3.13764 D17 -3.13556 -0.00001 0.00000 -0.00088 -0.00088 -3.13644 D18 0.00411 -0.00000 0.00000 -0.00042 -0.00042 0.00369 D19 -0.00188 0.00000 0.00000 0.00024 0.00024 -0.00164 D20 3.13801 -0.00000 0.00000 0.00028 0.00028 3.13830 D21 -3.14155 -0.00000 0.00000 -0.00021 -0.00021 3.14142 D22 -0.00166 -0.00001 0.00000 -0.00017 -0.00017 -0.00184 D23 0.00091 0.00002 0.00000 0.00115 0.00115 0.00206 D24 3.13725 -0.00002 0.00000 -0.00142 -0.00142 3.13582 D25 -3.13899 0.00002 0.00000 0.00111 0.00111 -3.13789 D26 -0.00265 -0.00002 0.00000 -0.00147 -0.00147 -0.00412 D27 -0.00420 -0.00001 0.00000 -0.00171 -0.00171 -0.00591 D28 3.13608 -0.00004 0.00000 -0.00269 -0.00269 3.13340 D29 -3.14064 0.00002 0.00000 0.00081 0.00081 -3.13983 D30 -0.00036 -0.00001 0.00000 -0.00016 -0.00016 -0.00052 D31 2.04434 0.00008 0.00000 0.01052 0.01052 2.05485 D32 -2.16773 -0.00002 0.00000 0.00940 0.00940 -2.15833 D33 -0.05881 0.00003 0.00000 0.00973 0.00973 -0.04907 D34 -1.10245 0.00004 0.00000 0.00797 0.00797 -1.09448 D35 0.96867 -0.00006 0.00000 0.00686 0.00686 0.97552 D36 3.07759 -0.00000 0.00000 0.00719 0.00719 3.08478 D37 -1.65124 -0.00004 0.00000 -0.00594 -0.00594 -1.65718 D38 -0.56072 -0.00003 0.00000 -0.00604 -0.00605 -0.56677 D39 -2.18079 -0.00004 0.00000 -0.00551 -0.00550 -2.18630 D40 1.49170 -0.00001 0.00000 -0.00493 -0.00493 1.48677 D41 2.58222 -0.00000 0.00000 -0.00503 -0.00504 2.57718 D42 0.96215 -0.00001 0.00000 -0.00450 -0.00450 0.95765 D43 2.40729 -0.00003 0.00000 0.00387 0.00387 2.41116 D44 0.28642 -0.00001 0.00000 0.00425 0.00425 0.29067 D45 -1.92014 -0.00001 0.00000 0.00348 0.00348 -1.91666 D46 0.24280 -0.00000 0.00000 -0.00066 -0.00066 0.24214 D47 -1.87807 0.00002 0.00000 -0.00028 -0.00028 -1.87835 D48 2.19855 0.00002 0.00000 -0.00104 -0.00104 2.19751 D49 -2.00363 0.00001 0.00000 0.00388 0.00388 -1.99975 D50 -0.34032 0.00002 0.00000 0.00094 0.00094 -0.33938 D51 0.00204 0.00001 0.00000 0.00082 0.00082 0.00286 D52 1.79298 -0.00001 0.00000 0.00524 0.00524 1.79822 D53 -0.47020 0.00002 0.00000 0.00152 0.00152 -0.46868 D54 -0.45023 -0.00000 0.00000 0.00106 0.00106 -0.44917 D55 1.61999 0.00002 0.00000 0.00161 0.00161 1.62160 D56 -2.51433 0.00000 0.00000 0.00122 0.00122 -2.51311 D57 1.29996 -0.00001 0.00000 0.00073 0.00073 1.30069 D58 -2.91301 0.00001 0.00000 0.00129 0.00129 -2.91172 D59 -0.76414 -0.00000 0.00000 0.00090 0.00089 -0.76325 D60 -1.65791 -0.00001 0.00000 0.00455 0.00455 -1.65336 D61 0.41231 0.00001 0.00000 0.00510 0.00510 0.41741 D62 2.56117 -0.00000 0.00000 0.00471 0.00471 2.56588 D63 3.12875 -0.00000 0.00000 0.00167 0.00167 3.13042 D64 -1.08422 0.00002 0.00000 0.00223 0.00222 -1.08199 D65 1.06465 0.00001 0.00000 0.00183 0.00183 1.06648 D66 2.39003 -0.00001 0.00000 -0.00770 -0.00770 2.38233 D67 -1.74279 -0.00001 0.00000 -0.00749 -0.00749 -1.75028 D68 0.32733 -0.00000 0.00000 -0.00794 -0.00794 0.31939 D69 0.69966 -0.00000 0.00000 -0.00728 -0.00728 0.69237 D70 2.85002 -0.00000 0.00000 -0.00707 -0.00707 2.84294 D71 -1.36305 0.00001 0.00000 -0.00753 -0.00753 -1.37057 D72 -2.62560 -0.00000 0.00000 -0.01104 -0.01104 -2.63664 D73 -0.47524 -0.00000 0.00000 -0.01083 -0.01083 -0.48607 D74 1.59488 0.00001 0.00000 -0.01128 -0.01128 1.58360 D75 -1.12822 -0.00002 0.00000 -0.00796 -0.00796 -1.13618 D76 1.02214 -0.00002 0.00000 -0.00775 -0.00775 1.01440 D77 3.09226 -0.00001 0.00000 -0.00820 -0.00820 3.08406 D78 3.07595 -0.00000 0.00000 -0.00054 -0.00054 3.07541 D79 0.45500 -0.00001 0.00000 -0.00085 -0.00085 0.45415 D80 -1.65620 -0.00003 0.00000 -0.00145 -0.00145 -1.65766 D81 2.55270 -0.00002 0.00000 -0.00103 -0.00103 2.55167 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.022189 0.001800 NO RMS Displacement 0.004471 0.001200 NO Predicted change in Energy=-2.280572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004526 0.002796 0.001288 2 6 0 -0.003143 0.002480 1.508289 3 6 0 1.195177 0.003875 2.219529 4 6 0 1.217738 -0.022211 3.612588 5 6 0 0.006737 -0.056960 4.305463 6 6 0 -1.214287 -0.064107 3.639317 7 6 0 -1.251738 -0.038041 2.207878 8 8 0 -2.381626 -0.053204 1.560662 9 6 0 -2.511400 -0.109201 4.401910 10 1 0 -3.119142 0.783452 4.223036 11 1 0 -3.125192 -0.961899 4.095974 12 1 0 -2.331804 -0.183091 5.476581 13 1 0 0.013073 -0.080625 5.391887 14 1 0 2.159545 -0.016998 4.149132 15 1 0 2.132211 0.026149 1.669708 16 1 0 -0.538547 -0.865889 -0.397039 17 1 0 -0.508249 0.882540 -0.408672 18 1 0 1.015147 -0.014061 -0.389402 19 6 0 -3.509856 2.021244 1.185988 20 6 0 -3.851971 1.636173 -0.207798 21 1 0 -3.100774 0.912470 -0.536503 22 1 0 -4.831176 1.165559 -0.271769 23 1 0 -3.814709 2.496583 -0.876989 24 6 0 -2.369238 2.926576 1.467090 25 1 0 -2.309147 3.730297 0.732469 26 1 0 -2.421289 3.349147 2.468489 27 1 0 -1.442906 2.342558 1.398994 28 1 0 -3.980306 1.507560 2.000002 29 35 0 -5.469371 3.739368 1.592634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507001 0.000000 3 C 2.521880 1.393498 0.000000 4 C 3.812615 2.432947 1.393486 0.000000 5 C 4.304604 2.797823 2.401502 1.395639 0.000000 6 C 3.834482 2.452057 2.797488 2.432532 1.390935 7 C 2.535004 1.431802 2.447303 2.841087 2.446217 8 O 2.843481 2.379711 3.637428 4.143281 3.638437 9 C 5.065810 3.831041 4.302824 3.812751 2.520525 10 H 5.304094 4.205856 4.820284 4.453119 3.237932 11 H 5.237905 4.168133 4.808260 4.469644 3.266769 12 H 5.952278 4.604829 4.804472 4.012431 2.618435 13 H 5.391273 3.884522 3.386498 2.149543 1.086701 14 H 4.678483 3.413452 2.157269 1.083932 2.158847 15 H 2.711054 2.141577 1.086661 2.147878 3.386997 16 H 1.094740 2.161249 3.257102 4.457963 4.802627 17 H 1.093505 2.168957 3.252868 4.468572 4.834350 18 H 1.092088 2.153699 2.615196 4.007122 4.802134 19 C 4.214853 4.059104 5.222579 5.693351 5.139697 20 C 4.185029 4.519666 5.833526 6.561062 6.174614 21 H 3.271617 3.821593 5.184251 6.061199 5.834471 22 H 4.972235 5.275534 6.623670 7.286177 6.771337 23 H 4.637654 5.141803 6.395387 7.199038 6.926893 24 C 4.035954 3.761707 4.670482 5.115164 4.754272 25 H 4.442991 4.451536 5.327087 5.900451 5.698502 26 H 4.808938 4.239056 4.932713 5.090927 4.568517 27 H 3.081721 2.749696 3.619696 4.191796 4.038157 28 H 4.697446 4.280756 5.393968 5.653344 4.864092 29 Br 6.808736 6.622016 7.665711 7.933922 7.194394 6 7 8 9 10 6 C 0.000000 7 C 1.432166 0.000000 8 O 2.384032 1.302215 0.000000 9 C 1.505352 2.530926 2.844762 0.000000 10 H 2.165077 2.867561 2.886549 1.094613 0.000000 11 H 2.160122 2.815715 2.793999 1.094272 1.749981 12 H 2.153727 3.445577 3.918390 1.092077 1.767903 13 H 2.139670 3.426292 4.518144 2.711796 3.453059 14 H 3.412459 3.925018 5.227210 4.678689 5.339543 15 H 3.884141 3.427078 4.515851 5.389469 5.888098 16 H 4.170330 2.824813 2.808912 5.243533 5.543004 17 H 4.216734 2.871686 2.874619 5.304514 5.317829 18 H 4.604721 3.447493 3.916930 5.949980 6.245235 19 C 3.954385 3.222423 2.390946 3.984704 3.302794 20 C 4.964739 3.924244 2.853657 5.108118 4.571265 21 H 4.685084 3.442969 2.418223 5.077313 4.761323 22 H 5.467226 4.517707 3.292944 5.371187 4.824971 23 H 5.806579 4.744422 3.807530 6.029553 5.424840 24 C 3.872553 3.253694 2.981275 4.224846 3.570794 25 H 4.903671 4.182740 3.873763 5.314834 4.639401 26 H 3.804997 3.592883 3.521607 3.963131 3.185627 27 H 3.295960 2.521526 2.578180 4.021232 3.635353 28 H 3.578877 3.142798 2.277012 3.246655 2.491549 29 Br 6.063092 5.695241 4.890685 5.608307 4.602177 11 12 13 14 15 11 H 0.000000 12 H 1.772592 0.000000 13 H 3.507812 2.348643 0.000000 14 H 5.368810 4.686356 2.481095 0.000000 15 H 5.873951 5.870562 4.284480 2.479950 0.000000 16 H 5.185280 6.179110 5.867929 5.354250 3.492867 17 H 5.526499 6.252770 5.903046 5.357226 3.467722 18 H 6.177330 6.755769 5.867869 4.680593 2.342943 19 C 4.185108 4.965490 5.875243 6.713924 6.003942 20 C 5.079434 6.158961 7.017296 7.606191 6.475156 21 H 4.997370 6.160256 6.769645 7.105635 5.747788 22 H 5.149140 6.411649 7.556238 8.355417 7.318220 23 H 6.096466 7.053192 7.784133 8.201933 6.924924 24 C 4.754233 5.074194 5.488414 6.030576 5.358785 25 H 5.830592 6.149937 6.451822 6.759069 5.858736 26 H 4.661470 4.640402 5.122080 5.927861 5.693393 27 H 4.585110 4.878090 4.892329 5.109640 4.268548 28 H 3.350008 4.202674 5.474879 6.681379 6.298138 29 Br 5.819262 6.349414 7.686603 8.879546 8.460378 16 17 18 19 20 16 H 0.000000 17 H 1.748730 0.000000 18 H 1.771901 1.767766 0.000000 19 C 4.435109 3.584584 5.205764 0.000000 20 C 4.156309 3.433481 5.142479 1.485922 0.000000 21 H 3.122021 2.595847 4.221481 2.088949 1.093659 22 H 4.750699 4.334344 5.965302 2.145493 1.088307 23 H 4.719090 3.709062 5.465215 2.138868 1.090647 24 C 4.605345 3.340636 4.852625 1.483123 2.582419 25 H 5.053290 3.557409 5.131251 2.137345 2.765821 26 H 5.433461 4.245225 5.593550 2.143155 3.484774 27 H 3.786520 2.504575 3.846302 2.102593 2.980664 28 H 4.819209 4.271714 5.742746 1.071360 2.215263 29 Br 7.034218 6.064605 7.750205 2.637614 3.206396 21 22 23 24 25 21 H 0.000000 22 H 1.768737 0.000000 23 H 1.770607 1.780765 0.000000 24 C 2.933625 3.490838 2.787291 0.000000 25 H 3.190159 3.734569 2.525692 1.090526 0.000000 26 H 3.927986 4.252603 3.722998 1.088152 1.780904 27 H 2.922299 3.956912 3.290786 1.097180 1.766479 28 H 2.749831 2.449875 3.046747 2.212045 3.056137 29 Br 4.258502 3.241572 3.222028 3.207370 3.275208 26 27 28 29 26 H 0.000000 27 H 1.764730 0.000000 28 H 2.457938 2.738035 0.000000 29 Br 3.195341 4.266263 2.713712 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419545 2.487357 0.150060 2 6 0 -2.726756 1.024712 -0.043183 3 6 0 -3.842343 0.621713 -0.774547 4 6 0 -4.157737 -0.725122 -0.942965 5 6 0 -3.335191 -1.688113 -0.356557 6 6 0 -2.213499 -1.334311 0.385960 7 6 0 -1.878246 0.046210 0.567247 8 8 0 -0.838716 0.403536 1.265430 9 6 0 -1.340934 -2.385594 1.018035 10 1 0 -0.322025 -2.361783 0.618741 11 1 0 -1.248709 -2.231978 2.097539 12 1 0 -1.745292 -3.385453 0.846546 13 1 0 -3.573852 -2.741174 -0.479121 14 1 0 -5.027706 -1.020082 -1.518345 15 1 0 -4.478552 1.380161 -1.222682 16 1 0 -2.382038 2.749875 1.212196 17 1 0 -1.445180 2.760516 -0.264367 18 1 0 -3.176552 3.111325 -0.329794 19 6 0 1.290369 0.487209 0.180708 20 6 0 1.639571 1.759954 0.863454 21 1 0 0.700016 2.262544 1.109889 22 1 0 2.188654 1.589283 1.787462 23 1 0 2.217155 2.414638 0.209774 24 6 0 0.804741 0.483846 -1.220651 25 1 0 1.345994 1.207782 -1.830740 26 1 0 0.875474 -0.502702 -1.674299 27 1 0 -0.253148 0.774820 -1.217768 28 1 0 1.224941 -0.413556 0.757035 29 35 0 3.739656 -0.385419 -0.262596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0706991 0.2316575 0.2093564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6377018649 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000617 -0.000082 -0.000254 Ang= 0.08 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15390675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1613. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1583 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-13 for 1901 1887. Error on total polarization charges = 0.03039 SCF Done: E(RB3LYP) = -3078.45998129 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004162 -0.000008002 0.000004157 2 6 -0.000018465 -0.000010109 -0.000007957 3 6 0.000000039 -0.000002933 0.000013503 4 6 0.000008225 -0.000002318 -0.000020338 5 6 -0.000021377 -0.000004893 -0.000000848 6 6 0.000043961 0.000023069 0.000060978 7 6 0.000001559 0.000031356 -0.000077159 8 8 0.000005370 -0.000051290 0.000061218 9 6 0.000005446 0.000008731 0.000054434 10 1 0.000011475 -0.000008571 -0.000029644 11 1 -0.000016667 0.000005801 -0.000002476 12 1 0.000005870 -0.000006206 -0.000015035 13 1 0.000004154 -0.000001270 -0.000001545 14 1 0.000004557 -0.000003460 -0.000008150 15 1 0.000000074 -0.000004817 -0.000005520 16 1 -0.000009320 -0.000004573 0.000000105 17 1 -0.000003996 -0.000003368 -0.000001946 18 1 -0.000003925 0.000001825 -0.000005750 19 6 -0.000115442 0.000095173 -0.000007903 20 6 0.000035307 -0.000029307 0.000015569 21 1 0.000001930 0.000007957 -0.000025611 22 1 -0.000008952 0.000007987 -0.000001089 23 1 0.000001103 0.000003569 0.000002179 24 6 0.000026049 -0.000017310 0.000009602 25 1 -0.000002938 0.000007170 0.000003021 26 1 0.000009068 -0.000001818 0.000001059 27 1 0.000000226 0.000002123 -0.000017213 28 1 -0.000003069 -0.000002970 0.000003629 29 35 0.000043901 -0.000031550 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115442 RMS 0.000025505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046210 RMS 0.000009590 Search for a saddle point. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00542 0.00208 0.00420 0.00770 0.01042 Eigenvalues --- 0.01229 0.01420 0.01549 0.01694 0.01968 Eigenvalues --- 0.02063 0.02160 0.02171 0.02175 0.02183 Eigenvalues --- 0.02259 0.02402 0.02814 0.03365 0.03920 Eigenvalues --- 0.04492 0.04885 0.05167 0.05313 0.06877 Eigenvalues --- 0.07062 0.07077 0.07103 0.07131 0.07981 Eigenvalues --- 0.08900 0.09550 0.10958 0.11442 0.12560 Eigenvalues --- 0.15922 0.15974 0.15980 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17590 0.22076 0.23437 Eigenvalues --- 0.24808 0.24884 0.24985 0.25004 0.30171 Eigenvalues --- 0.31200 0.31659 0.31827 0.32373 0.33993 Eigenvalues --- 0.34205 0.34251 0.34271 0.34307 0.34397 Eigenvalues --- 0.34573 0.34575 0.34734 0.34751 0.35008 Eigenvalues --- 0.35027 0.35197 0.35201 0.35523 0.38716 Eigenvalues --- 0.39637 0.43890 0.45029 0.46600 0.46976 Eigenvalues --- 0.66453 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 -0.43971 0.37982 -0.30323 -0.29647 -0.28295 D60 D62 D61 D53 D52 1 0.18289 0.17849 0.17361 0.14182 0.11542 RFO step: Lambda0=2.138864120D-07 Lambda=-3.77513071D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106694 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84782 -0.00000 0.00000 0.00001 0.00001 2.84783 R2 2.06876 0.00000 0.00000 -0.00001 -0.00001 2.06875 R3 2.06642 0.00000 0.00000 0.00001 0.00001 2.06643 R4 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R5 2.63333 0.00001 0.00000 0.00002 0.00002 2.63335 R6 2.70571 -0.00002 0.00000 -0.00009 -0.00009 2.70562 R7 2.63331 -0.00001 0.00000 -0.00003 -0.00003 2.63328 R8 2.05349 0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63737 0.00001 0.00000 0.00002 0.00002 2.63739 R10 2.04833 0.00000 0.00000 -0.00000 -0.00000 2.04833 R11 2.62849 -0.00002 0.00000 -0.00004 -0.00004 2.62845 R12 2.05357 0.00000 0.00000 -0.00000 -0.00000 2.05356 R13 2.70640 0.00005 0.00000 0.00008 0.00008 2.70649 R14 2.84470 0.00000 0.00000 -0.00000 -0.00000 2.84470 R15 2.46083 -0.00001 0.00000 0.00005 0.00005 2.46088 R16 4.51823 0.00002 0.00000 -0.00152 -0.00152 4.51672 R17 4.56978 0.00002 0.00000 -0.00006 -0.00006 4.56972 R18 4.30293 0.00001 0.00000 0.00020 0.00020 4.30312 R19 2.06852 -0.00001 0.00000 -0.00000 -0.00000 2.06851 R20 2.06787 0.00001 0.00000 -0.00001 -0.00001 2.06787 R21 2.06373 -0.00002 0.00000 -0.00004 -0.00004 2.06369 R22 2.80799 -0.00000 0.00000 0.00001 0.00001 2.80800 R23 2.80270 0.00001 0.00000 0.00001 0.00001 2.80270 R24 2.02458 0.00001 0.00000 0.00000 0.00000 2.02458 R25 4.98437 -0.00004 0.00000 0.00137 0.00137 4.98574 R26 2.06672 0.00000 0.00000 -0.00003 -0.00003 2.06669 R27 2.05660 0.00000 0.00000 0.00001 0.00001 2.05661 R28 2.06102 0.00000 0.00000 0.00001 0.00001 2.06103 R29 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R30 2.05631 0.00000 0.00000 -0.00000 -0.00000 2.05631 R31 2.07337 -0.00000 0.00000 -0.00001 -0.00001 2.07336 R32 5.12817 -0.00002 0.00000 -0.00013 -0.00013 5.12804 A1 1.94350 -0.00000 0.00000 -0.00003 -0.00003 1.94348 A2 1.95573 -0.00000 0.00000 0.00004 0.00004 1.95577 A3 1.93573 0.00000 0.00000 0.00001 0.00001 1.93574 A4 1.85175 -0.00000 0.00000 0.00002 0.00002 1.85177 A5 1.88919 0.00000 0.00000 0.00005 0.00005 1.88924 A6 1.88431 -0.00000 0.00000 -0.00009 -0.00009 1.88422 A7 2.10736 0.00001 0.00000 0.00000 0.00000 2.10737 A8 2.08038 -0.00001 0.00000 0.00004 0.00004 2.08042 A9 2.09503 -0.00000 0.00000 -0.00005 -0.00005 2.09498 A10 2.12251 0.00001 0.00000 0.00002 0.00002 2.12253 A11 2.07522 -0.00000 0.00000 -0.00002 -0.00002 2.07520 A12 2.08546 -0.00000 0.00000 -0.00001 -0.00001 2.08545 A13 2.07456 0.00000 0.00000 0.00004 0.00004 2.07460 A14 2.10461 -0.00001 0.00000 -0.00004 -0.00004 2.10457 A15 2.10401 0.00000 0.00000 0.00000 0.00000 2.10401 A16 2.12242 -0.00001 0.00000 -0.00006 -0.00006 2.12236 A17 2.08497 0.00000 0.00000 0.00003 0.00003 2.08500 A18 2.07579 0.00000 0.00000 0.00003 0.00003 2.07583 A19 2.09617 0.00000 0.00000 0.00002 0.00002 2.09619 A20 2.11058 0.00002 0.00000 0.00009 0.00009 2.11067 A21 2.07641 -0.00002 0.00000 -0.00011 -0.00011 2.07630 A22 2.05564 -0.00000 0.00000 0.00003 0.00003 2.05567 A23 2.11079 -0.00002 0.00000 -0.00007 -0.00007 2.11072 A24 2.11676 0.00002 0.00000 0.00003 0.00003 2.11679 A25 2.06828 -0.00000 0.00000 -0.00006 -0.00006 2.06822 A26 2.32459 -0.00002 0.00000 -0.00104 -0.00104 2.32355 A27 2.10053 0.00000 0.00000 0.00061 0.00061 2.10114 A28 0.89861 -0.00000 0.00000 0.00019 0.00019 0.89880 A29 1.25014 0.00000 0.00000 0.00021 0.00021 1.25036 A30 1.95109 -0.00003 0.00000 -0.00025 -0.00025 1.95085 A31 1.94446 0.00001 0.00000 0.00001 0.00001 1.94447 A32 1.93782 0.00000 0.00000 0.00010 0.00010 1.93791 A33 1.85288 -0.00001 0.00000 -0.00014 -0.00014 1.85274 A34 1.88314 0.00003 0.00000 0.00017 0.00017 1.88331 A35 1.89088 -0.00000 0.00000 0.00011 0.00011 1.89099 A36 1.60159 -0.00000 0.00000 0.00025 0.00025 1.60184 A37 1.70824 -0.00001 0.00000 -0.00008 -0.00008 1.70816 A38 2.67159 0.00000 0.00000 0.00010 0.00010 2.67169 A39 2.10952 -0.00001 0.00000 -0.00005 -0.00005 2.10947 A40 2.07983 0.00001 0.00000 0.00012 0.00012 2.07995 A41 1.71365 0.00001 0.00000 -0.00002 -0.00002 1.71364 A42 2.07874 -0.00000 0.00000 0.00010 0.00010 2.07884 A43 1.71581 0.00001 0.00000 -0.00018 -0.00018 1.71562 A44 1.87053 0.00001 0.00000 0.00009 0.00009 1.87062 A45 1.95450 0.00000 0.00000 0.00001 0.00001 1.95451 A46 1.94252 -0.00001 0.00000 -0.00007 -0.00007 1.94245 A47 1.89040 -0.00000 0.00000 0.00002 0.00002 1.89043 A48 1.89036 -0.00000 0.00000 -0.00001 -0.00001 1.89036 A49 1.91327 -0.00000 0.00000 -0.00005 -0.00005 1.91322 A50 1.78018 -0.00001 0.00000 -0.00037 -0.00037 1.77982 A51 1.94398 0.00000 0.00000 -0.00009 -0.00009 1.94389 A52 1.95485 0.00000 0.00000 0.00005 0.00005 1.95490 A53 1.88875 -0.00000 0.00000 0.00010 0.00010 1.88886 A54 1.91385 -0.00000 0.00000 -0.00004 -0.00004 1.91381 A55 1.87965 -0.00000 0.00000 -0.00012 -0.00012 1.87953 A56 1.87991 0.00000 0.00000 0.00010 0.00010 1.88001 A57 2.73891 -0.00000 0.00000 -0.00009 -0.00009 2.73882 D1 2.12293 0.00000 0.00000 0.00088 0.00088 2.12380 D2 -0.98765 0.00000 0.00000 0.00082 0.00082 -0.98683 D3 -2.08924 -0.00000 0.00000 0.00091 0.00091 -2.08833 D4 1.08337 -0.00000 0.00000 0.00085 0.00085 1.08422 D5 0.01789 -0.00000 0.00000 0.00082 0.00082 0.01872 D6 -3.09268 -0.00001 0.00000 0.00077 0.00077 -3.09191 D7 -3.11983 0.00000 0.00000 0.00008 0.00008 -3.11975 D8 0.02202 -0.00000 0.00000 -0.00003 -0.00003 0.02200 D9 -0.00952 0.00000 0.00000 0.00014 0.00014 -0.00938 D10 3.13234 0.00000 0.00000 0.00003 0.00003 3.13237 D11 3.12035 0.00000 0.00000 -0.00001 -0.00001 3.12034 D12 -0.01897 0.00001 0.00000 0.00022 0.00022 -0.01875 D13 0.00955 0.00000 0.00000 -0.00007 -0.00007 0.00948 D14 -3.12977 0.00000 0.00000 0.00016 0.00016 -3.12961 D15 0.00542 -0.00000 0.00000 -0.00008 -0.00008 0.00534 D16 -3.13764 -0.00000 0.00000 -0.00012 -0.00012 -3.13775 D17 -3.13644 -0.00000 0.00000 0.00003 0.00003 -3.13641 D18 0.00369 -0.00000 0.00000 -0.00001 -0.00001 0.00368 D19 -0.00164 -0.00000 0.00000 -0.00005 -0.00005 -0.00169 D20 3.13830 -0.00000 0.00000 -0.00010 -0.00010 3.13820 D21 3.14142 0.00000 0.00000 -0.00001 -0.00001 3.14140 D22 -0.00184 -0.00000 0.00000 -0.00006 -0.00006 -0.00190 D23 0.00206 0.00000 0.00000 0.00012 0.00012 0.00218 D24 3.13582 -0.00000 0.00000 0.00003 0.00003 3.13585 D25 -3.13789 0.00000 0.00000 0.00017 0.00017 -3.13772 D26 -0.00412 -0.00000 0.00000 0.00008 0.00008 -0.00404 D27 -0.00591 -0.00000 0.00000 -0.00006 -0.00006 -0.00597 D28 3.13340 -0.00001 0.00000 -0.00029 -0.00029 3.13311 D29 -3.13983 0.00000 0.00000 0.00002 0.00002 -3.13980 D30 -0.00052 -0.00000 0.00000 -0.00020 -0.00020 -0.00072 D31 2.05485 0.00001 0.00000 -0.00124 -0.00124 2.05361 D32 -2.15833 -0.00001 0.00000 -0.00157 -0.00157 -2.15990 D33 -0.04907 0.00000 0.00000 -0.00135 -0.00135 -0.05043 D34 -1.09448 0.00001 0.00000 -0.00133 -0.00133 -1.09581 D35 0.97552 -0.00001 0.00000 -0.00166 -0.00166 0.97386 D36 3.08478 -0.00000 0.00000 -0.00144 -0.00144 3.08334 D37 -1.65718 0.00000 0.00000 0.00050 0.00050 -1.65667 D38 -0.56677 -0.00000 0.00000 0.00059 0.00059 -0.56618 D39 -2.18630 0.00000 0.00000 0.00034 0.00034 -2.18596 D40 1.48677 0.00001 0.00000 0.00074 0.00074 1.48751 D41 2.57718 0.00000 0.00000 0.00083 0.00083 2.57801 D42 0.95765 0.00001 0.00000 0.00057 0.00058 0.95823 D43 2.41116 -0.00002 0.00000 -0.00141 -0.00141 2.40975 D44 0.29067 -0.00001 0.00000 -0.00140 -0.00140 0.28927 D45 -1.91666 -0.00001 0.00000 -0.00084 -0.00084 -1.91750 D46 0.24214 -0.00000 0.00000 -0.00014 -0.00014 0.24201 D47 -1.87835 0.00001 0.00000 -0.00012 -0.00012 -1.87847 D48 2.19751 0.00001 0.00000 0.00043 0.00043 2.19794 D49 -1.99975 -0.00001 0.00000 -0.00059 -0.00059 -2.00034 D50 -0.33938 0.00000 0.00000 0.00022 0.00022 -0.33916 D51 0.00286 -0.00000 0.00000 0.00036 0.00036 0.00322 D52 1.79822 -0.00002 0.00000 -0.00206 -0.00206 1.79616 D53 -0.46868 0.00001 0.00000 -0.00099 -0.00099 -0.46967 D54 -0.44917 0.00000 0.00000 0.00018 0.00018 -0.44899 D55 1.62160 0.00000 0.00000 0.00028 0.00028 1.62188 D56 -2.51311 0.00000 0.00000 0.00017 0.00017 -2.51293 D57 1.30069 -0.00001 0.00000 0.00023 0.00023 1.30092 D58 -2.91172 -0.00001 0.00000 0.00033 0.00033 -2.91140 D59 -0.76325 -0.00001 0.00000 0.00022 0.00022 -0.76302 D60 -1.65336 0.00001 0.00000 -0.00084 -0.00084 -1.65420 D61 0.41741 0.00001 0.00000 -0.00074 -0.00074 0.41666 D62 2.56588 0.00001 0.00000 -0.00085 -0.00085 2.56504 D63 3.13042 -0.00000 0.00000 -0.00002 -0.00002 3.13041 D64 -1.08199 0.00000 0.00000 0.00008 0.00008 -1.08191 D65 1.06648 -0.00000 0.00000 -0.00002 -0.00002 1.06646 D66 2.38233 0.00000 0.00000 0.00204 0.00204 2.38437 D67 -1.75028 0.00000 0.00000 0.00195 0.00195 -1.74833 D68 0.31939 0.00001 0.00000 0.00217 0.00217 0.32156 D69 0.69237 0.00001 0.00000 0.00180 0.00180 0.69418 D70 2.84294 0.00001 0.00000 0.00171 0.00171 2.84466 D71 -1.37057 0.00002 0.00000 0.00194 0.00194 -1.36864 D72 -2.63664 -0.00001 0.00000 0.00287 0.00287 -2.63377 D73 -0.48607 -0.00001 0.00000 0.00279 0.00279 -0.48328 D74 1.58360 -0.00000 0.00000 0.00301 0.00301 1.58661 D75 -1.13618 0.00001 0.00000 0.00196 0.00196 -1.13422 D76 1.01440 0.00000 0.00000 0.00187 0.00187 1.01627 D77 3.08406 0.00001 0.00000 0.00209 0.00209 3.08616 D78 3.07541 0.00000 0.00000 0.00031 0.00031 3.07572 D79 0.45415 -0.00000 0.00000 -0.00038 -0.00038 0.45376 D80 -1.65766 -0.00001 0.00000 -0.00046 -0.00046 -1.65812 D81 2.55167 -0.00000 0.00000 -0.00042 -0.00042 2.55125 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004402 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-8.180918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005550 0.002999 0.001245 2 6 0 -0.003736 0.002735 1.508251 3 6 0 1.194794 0.004228 2.219159 4 6 0 1.217782 -0.021906 3.612197 5 6 0 0.007013 -0.056707 4.305495 6 6 0 -1.214180 -0.063797 3.639704 7 6 0 -1.252059 -0.037768 2.208230 8 8 0 -2.382135 -0.053202 1.561292 9 6 0 -2.511147 -0.108904 4.402546 10 1 0 -3.118159 0.784438 4.224648 11 1 0 -3.125711 -0.960665 4.095567 12 1 0 -2.331460 -0.184229 5.477081 13 1 0 0.013694 -0.080500 5.391913 14 1 0 2.159776 -0.016723 4.148414 15 1 0 2.131662 0.026517 1.669060 16 1 0 -0.540394 -0.865272 -0.396870 17 1 0 -0.508638 0.883141 -0.408648 18 1 0 1.013996 -0.014648 -0.389743 19 6 0 -3.509690 2.020529 1.185731 20 6 0 -3.850616 1.635822 -0.208454 21 1 0 -3.099333 0.912026 -0.536709 22 1 0 -4.829907 1.165519 -0.273445 23 1 0 -3.812541 2.496415 -0.877373 24 6 0 -2.369294 2.925790 1.467976 25 1 0 -2.309764 3.730688 0.734588 26 1 0 -2.421205 3.346817 2.470032 27 1 0 -1.442721 2.342324 1.398560 28 1 0 -3.981511 1.507378 1.999290 29 35 0 -5.469731 3.739495 1.590999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507006 0.000000 3 C 2.521898 1.393509 0.000000 4 C 3.812628 2.432962 1.393472 0.000000 5 C 4.304682 2.797896 2.401527 1.395649 0.000000 6 C 3.834531 2.452079 2.797451 2.432479 1.390914 7 C 2.535001 1.431755 2.447238 2.841037 2.446250 8 O 2.843424 2.379648 3.637377 4.143260 3.638501 9 C 5.065766 3.830994 4.302787 3.812759 2.520570 10 H 5.304348 4.205889 4.819987 4.452603 3.237400 11 H 5.237130 4.167622 4.808190 4.469995 3.267288 12 H 5.952284 4.604874 4.804585 4.012638 2.618651 13 H 5.391349 3.884594 3.386524 2.149571 1.086700 14 H 4.678464 3.413448 2.157232 1.083932 2.158857 15 H 2.711057 2.141577 1.086659 2.147860 3.387012 16 H 1.094737 2.161232 3.257379 4.458146 4.802673 17 H 1.093508 2.168995 3.252620 4.468426 4.834495 18 H 1.092088 2.153709 2.615227 4.007131 4.802191 19 C 4.213364 4.057983 5.221649 5.692827 5.139556 20 C 4.182657 4.518023 5.831944 6.560038 6.174276 21 H 3.269132 3.819868 5.182513 6.059962 5.833932 22 H 4.970043 5.274318 6.622590 7.285790 6.771730 23 H 4.634898 5.139712 6.393193 7.197384 6.926005 24 C 4.035009 3.760550 4.669317 5.114070 4.753276 25 H 4.443294 4.451286 5.326573 5.899676 5.697647 26 H 4.807434 4.236987 4.930647 5.088719 4.566086 27 H 3.080647 2.748888 3.618917 4.191425 4.038235 28 H 4.697192 4.281094 5.394621 5.654453 4.865518 29 Br 6.807789 6.621731 7.665683 7.934495 7.195440 6 7 8 9 10 6 C 0.000000 7 C 1.432211 0.000000 8 O 2.384120 1.302244 0.000000 9 C 1.505352 2.530886 2.844727 0.000000 10 H 2.164901 2.867803 2.887358 1.094610 0.000000 11 H 2.160124 2.815023 2.792659 1.094268 1.749887 12 H 2.153781 3.445569 3.918309 1.092056 1.767993 13 H 2.139671 3.426338 4.518230 2.711913 3.452409 14 H 3.412416 3.924968 5.227188 4.678740 5.338939 15 H 3.884103 3.427011 4.515787 5.389430 5.887792 16 H 4.170165 2.824496 2.808178 5.243124 5.542999 17 H 4.217064 2.872072 2.875307 5.304882 5.318531 18 H 4.604739 3.447463 3.916852 5.949920 6.245466 19 C 3.954208 3.221644 2.390144 3.984905 3.303972 20 C 4.964657 3.923489 2.853286 5.108773 4.573154 21 H 4.684918 3.442270 2.418190 5.077844 4.763103 22 H 5.467854 4.517478 3.292890 5.372681 4.827851 23 H 5.806044 4.743321 3.807058 6.029831 5.426200 24 C 3.871475 3.252517 2.980481 4.223883 3.570074 25 H 4.902868 4.182298 3.873822 5.313843 4.638362 26 H 3.802279 3.590384 3.519583 3.960392 3.182799 27 H 3.296114 2.521260 2.578279 4.021689 3.636052 28 H 3.580177 3.143412 2.277116 3.248073 2.494040 29 Br 6.063986 5.695388 4.890673 5.609652 4.604168 11 12 13 14 15 11 H 0.000000 12 H 1.772645 0.000000 13 H 3.508713 2.348991 0.000000 14 H 5.369376 4.686643 2.481135 0.000000 15 H 5.873878 5.870682 4.284493 2.479890 0.000000 16 H 5.184106 6.178595 5.867955 5.354490 3.493313 17 H 5.525997 6.253300 5.903214 5.356958 3.467255 18 H 6.176579 6.755772 5.867920 4.680564 2.342976 19 C 4.183552 4.966374 5.875417 6.713474 6.002878 20 C 5.078566 6.160011 7.017319 7.605131 6.473220 21 H 4.996564 6.160931 6.769388 7.104307 5.745682 22 H 5.149098 6.413471 7.557071 8.355011 7.316700 23 H 6.095348 7.053974 7.783606 8.200181 6.922302 24 C 4.751940 5.074108 5.487595 6.029561 5.357688 25 H 5.828442 6.149657 6.450914 6.758260 5.858360 26 H 4.657585 4.638824 5.119826 5.925854 5.691621 27 H 4.584325 4.879309 4.892656 5.109284 4.267592 28 H 3.349330 4.204668 5.476579 6.682592 6.298642 29 Br 5.818831 6.351850 7.688125 8.880255 8.460111 16 17 18 19 20 16 H 0.000000 17 H 1.748741 0.000000 18 H 1.771932 1.767710 0.000000 19 C 4.432741 3.583575 5.204595 0.000000 20 C 4.153137 3.431534 5.140173 1.485928 0.000000 21 H 3.118736 2.594019 4.218982 2.089012 1.093645 22 H 4.747554 4.332595 5.963013 2.145509 1.088310 23 H 4.715800 3.706498 5.462480 2.138828 1.090653 24 C 4.603768 3.340086 4.852211 1.483126 2.582393 25 H 5.053090 3.558029 5.132158 2.137287 2.766228 26 H 5.431231 4.244339 5.592707 2.143192 3.484969 27 H 3.785027 2.503543 3.845621 2.102668 2.979866 28 H 4.817918 4.271848 5.742746 1.071362 2.215347 29 Br 7.032344 6.063809 7.749558 2.638341 3.207024 21 22 23 24 25 21 H 0.000000 22 H 1.768743 0.000000 23 H 1.770595 1.780743 0.000000 24 C 2.933763 3.490805 2.787111 0.000000 25 H 3.191312 3.734614 2.525903 1.090533 0.000000 26 H 3.927921 4.252832 3.723456 1.088152 1.780882 27 H 2.921538 3.956451 3.289326 1.097173 1.766402 28 H 2.750268 2.449891 3.046627 2.212110 3.055702 29 Br 4.259168 3.242049 3.222481 3.207797 3.273974 26 27 28 29 26 H 0.000000 27 H 1.764792 0.000000 28 H 2.457579 2.739246 0.000000 29 Br 3.196937 4.266841 2.713641 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.418144 2.487456 0.150339 2 6 0 -2.726073 1.024979 -0.043075 3 6 0 -3.841852 0.622604 -0.774511 4 6 0 -4.157980 -0.724034 -0.943019 5 6 0 -3.335962 -1.687562 -0.356730 6 6 0 -2.214042 -1.334398 0.385707 7 6 0 -1.878082 0.045976 0.567159 8 8 0 -0.838473 0.402753 1.265560 9 6 0 -1.341900 -2.386081 1.017700 10 1 0 -0.323418 -2.363339 0.617264 11 1 0 -1.248227 -2.231603 2.096952 12 1 0 -1.747364 -3.385683 0.847460 13 1 0 -3.575256 -2.740478 -0.479295 14 1 0 -5.028157 -1.018434 -1.518369 15 1 0 -4.477685 1.381425 -1.222547 16 1 0 -2.379661 2.749622 1.212525 17 1 0 -1.444037 2.760418 -0.264832 18 1 0 -3.175280 3.111859 -0.328746 19 6 0 1.289817 0.486827 0.181078 20 6 0 1.638708 1.760190 0.862843 21 1 0 0.699086 2.262627 1.109272 22 1 0 2.188240 1.590396 1.786750 23 1 0 2.215817 2.414613 0.208475 24 6 0 0.804027 0.482347 -1.220225 25 1 0 1.346290 1.204766 -1.831227 26 1 0 0.873381 -0.504843 -1.672687 27 1 0 -0.253411 0.774938 -1.217725 28 1 0 1.225678 -0.413778 0.757805 29 35 0 3.740020 -0.385267 -0.262547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0708136 0.2316522 0.2093498 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6415348927 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000003 0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15417867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1239 880. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 9.34D-14 for 1916 1889. Error on total polarization charges = 0.03039 SCF Done: E(RB3LYP) = -3078.45998151 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001753 -0.000008634 0.000001843 2 6 -0.000005789 0.000004231 -0.000002785 3 6 0.000005994 -0.000011330 0.000006804 4 6 0.000007894 0.000001301 -0.000016911 5 6 -0.000013426 -0.000003544 -0.000008738 6 6 0.000015649 0.000000988 0.000023154 7 6 0.000012173 0.000012379 -0.000050956 8 8 -0.000022284 -0.000016413 0.000069964 9 6 0.000001219 0.000012593 0.000019027 10 1 -0.000000352 0.000001572 -0.000010171 11 1 -0.000001647 0.000001576 0.000002799 12 1 0.000005923 0.000003010 -0.000006250 13 1 0.000004103 0.000000772 -0.000002819 14 1 0.000003948 -0.000002968 -0.000006313 15 1 0.000000581 -0.000005067 -0.000004445 16 1 -0.000001906 -0.000004285 0.000000227 17 1 -0.000005398 -0.000004851 0.000000029 18 1 -0.000004071 -0.000001204 -0.000003390 19 6 -0.000047808 0.000025846 0.000002556 20 6 0.000017057 -0.000014635 0.000017322 21 1 0.000000053 0.000009779 -0.000024697 22 1 -0.000007418 0.000008323 0.000001181 23 1 0.000001131 0.000002417 -0.000000747 24 6 0.000013152 -0.000007308 0.000005687 25 1 -0.000001592 0.000004123 0.000001084 26 1 0.000006508 -0.000000851 -0.000000224 27 1 0.000000841 0.000003927 -0.000011565 28 1 -0.000003073 -0.000001291 -0.000004121 29 35 0.000020291 -0.000010457 0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069964 RMS 0.000013940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024039 RMS 0.000005507 Search for a saddle point. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00541 0.00186 0.00257 0.00737 0.00960 Eigenvalues --- 0.01087 0.01420 0.01558 0.01690 0.01901 Eigenvalues --- 0.02060 0.02159 0.02171 0.02175 0.02183 Eigenvalues --- 0.02252 0.02383 0.02733 0.03360 0.03899 Eigenvalues --- 0.04474 0.04884 0.05159 0.05312 0.06869 Eigenvalues --- 0.07060 0.07064 0.07100 0.07130 0.07970 Eigenvalues --- 0.08899 0.09544 0.10956 0.11428 0.12556 Eigenvalues --- 0.15910 0.15972 0.15977 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17575 0.22076 0.23436 Eigenvalues --- 0.24811 0.24881 0.24982 0.24989 0.30171 Eigenvalues --- 0.31198 0.31658 0.31826 0.32371 0.33992 Eigenvalues --- 0.34202 0.34250 0.34270 0.34306 0.34397 Eigenvalues --- 0.34573 0.34573 0.34734 0.34751 0.35008 Eigenvalues --- 0.35027 0.35197 0.35201 0.35523 0.38707 Eigenvalues --- 0.39635 0.43889 0.45027 0.46593 0.46974 Eigenvalues --- 0.66434 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 -0.45647 0.40064 -0.29074 -0.28385 -0.26852 D60 D62 D61 D53 D58 1 0.18143 0.17570 0.16734 0.15371 -0.13365 RFO step: Lambda0=5.833861277D-09 Lambda=-2.05796571D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074402 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84783 -0.00001 0.00000 -0.00001 -0.00001 2.84782 R2 2.06875 -0.00000 0.00000 -0.00001 -0.00001 2.06874 R3 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R4 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R5 2.63335 0.00001 0.00000 0.00003 0.00003 2.63338 R6 2.70562 0.00001 0.00000 0.00002 0.00002 2.70565 R7 2.63328 -0.00001 0.00000 -0.00004 -0.00004 2.63324 R8 2.05349 0.00000 0.00000 0.00001 0.00001 2.05349 R9 2.63739 0.00001 0.00000 0.00003 0.00003 2.63742 R10 2.04833 0.00000 0.00000 0.00000 0.00000 2.04834 R11 2.62845 -0.00001 0.00000 -0.00004 -0.00004 2.62840 R12 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R13 2.70649 0.00001 0.00000 0.00002 0.00002 2.70650 R14 2.84470 0.00000 0.00000 0.00001 0.00001 2.84471 R15 2.46088 -0.00000 0.00000 0.00000 0.00000 2.46089 R16 4.51672 0.00000 0.00000 0.00025 0.00025 4.51697 R17 4.56972 0.00002 0.00000 0.00059 0.00059 4.57030 R18 4.30312 -0.00000 0.00000 -0.00011 -0.00011 4.30302 R19 2.06851 0.00000 0.00000 0.00003 0.00003 2.06854 R20 2.06787 0.00000 0.00000 -0.00000 -0.00000 2.06786 R21 2.06369 -0.00001 0.00000 -0.00003 -0.00003 2.06366 R22 2.80800 -0.00000 0.00000 0.00003 0.00003 2.80803 R23 2.80270 0.00001 0.00000 0.00002 0.00002 2.80273 R24 2.02458 0.00000 0.00000 0.00000 0.00000 2.02458 R25 4.98574 -0.00001 0.00000 -0.00074 -0.00074 4.98500 R26 2.06669 0.00000 0.00000 -0.00000 -0.00000 2.06669 R27 2.05661 0.00000 0.00000 0.00001 0.00001 2.05661 R28 2.06103 0.00000 0.00000 0.00001 0.00001 2.06105 R29 2.06081 0.00000 0.00000 0.00001 0.00001 2.06081 R30 2.05631 -0.00000 0.00000 -0.00000 -0.00000 2.05631 R31 2.07336 -0.00000 0.00000 -0.00001 -0.00001 2.07334 R32 5.12804 -0.00001 0.00000 -0.00027 -0.00027 5.12777 A1 1.94348 0.00000 0.00000 0.00001 0.00001 1.94348 A2 1.95577 -0.00000 0.00000 0.00003 0.00003 1.95580 A3 1.93574 -0.00000 0.00000 -0.00002 -0.00002 1.93571 A4 1.85177 0.00000 0.00000 0.00004 0.00004 1.85180 A5 1.88924 0.00000 0.00000 0.00000 0.00000 1.88925 A6 1.88422 0.00000 0.00000 -0.00005 -0.00005 1.88417 A7 2.10737 -0.00001 0.00000 -0.00008 -0.00008 2.10728 A8 2.08042 0.00001 0.00000 0.00009 0.00009 2.08051 A9 2.09498 0.00000 0.00000 -0.00001 -0.00001 2.09497 A10 2.12253 -0.00000 0.00000 0.00001 0.00001 2.12254 A11 2.07520 0.00000 0.00000 0.00001 0.00001 2.07521 A12 2.08545 -0.00000 0.00000 -0.00002 -0.00002 2.08543 A13 2.07460 0.00000 0.00000 -0.00000 -0.00000 2.07460 A14 2.10457 -0.00000 0.00000 -0.00002 -0.00002 2.10456 A15 2.10401 0.00000 0.00000 0.00002 0.00002 2.10403 A16 2.12236 0.00000 0.00000 0.00000 0.00000 2.12236 A17 2.08500 -0.00000 0.00000 0.00000 0.00000 2.08500 A18 2.07583 -0.00000 0.00000 -0.00000 -0.00000 2.07583 A19 2.09619 0.00000 0.00000 0.00002 0.00002 2.09621 A20 2.11067 0.00001 0.00000 0.00010 0.00010 2.11076 A21 2.07630 -0.00002 0.00000 -0.00011 -0.00011 2.07619 A22 2.05567 -0.00000 0.00000 -0.00002 -0.00002 2.05565 A23 2.11072 0.00002 0.00000 0.00019 0.00019 2.11091 A24 2.11679 -0.00002 0.00000 -0.00017 -0.00017 2.11662 A25 2.06822 -0.00000 0.00000 -0.00001 -0.00001 2.06820 A26 2.32355 -0.00002 0.00000 -0.00114 -0.00114 2.32241 A27 2.10114 0.00000 0.00000 0.00061 0.00061 2.10175 A28 0.89880 0.00000 0.00000 -0.00004 -0.00004 0.89876 A29 1.25036 0.00000 0.00000 -0.00004 -0.00004 1.25032 A30 1.95085 -0.00001 0.00000 -0.00005 -0.00005 1.95080 A31 1.94447 -0.00000 0.00000 -0.00005 -0.00005 1.94442 A32 1.93791 -0.00000 0.00000 0.00002 0.00002 1.93793 A33 1.85274 -0.00000 0.00000 -0.00006 -0.00006 1.85268 A34 1.88331 0.00001 0.00000 0.00009 0.00009 1.88340 A35 1.89099 0.00000 0.00000 0.00005 0.00005 1.89104 A36 1.60184 0.00000 0.00000 0.00004 0.00004 1.60188 A37 1.70816 -0.00000 0.00000 -0.00012 -0.00012 1.70804 A38 2.67169 -0.00000 0.00000 0.00006 0.00006 2.67175 A39 2.10947 -0.00001 0.00000 -0.00008 -0.00008 2.10938 A40 2.07995 0.00001 0.00000 0.00005 0.00005 2.07999 A41 1.71364 0.00000 0.00000 0.00008 0.00008 1.71372 A42 2.07884 0.00000 0.00000 -0.00001 -0.00001 2.07882 A43 1.71562 0.00000 0.00000 -0.00001 -0.00001 1.71562 A44 1.87062 0.00001 0.00000 0.00012 0.00012 1.87074 A45 1.95451 -0.00000 0.00000 -0.00001 -0.00001 1.95450 A46 1.94245 -0.00000 0.00000 -0.00004 -0.00004 1.94241 A47 1.89043 -0.00000 0.00000 0.00002 0.00002 1.89044 A48 1.89036 -0.00000 0.00000 -0.00003 -0.00003 1.89032 A49 1.91322 -0.00000 0.00000 -0.00005 -0.00005 1.91317 A50 1.77982 -0.00001 0.00000 -0.00012 -0.00012 1.77969 A51 1.94389 -0.00000 0.00000 -0.00005 -0.00005 1.94384 A52 1.95490 0.00000 0.00000 0.00003 0.00003 1.95493 A53 1.88886 0.00000 0.00000 0.00005 0.00005 1.88891 A54 1.91381 -0.00000 0.00000 -0.00003 -0.00003 1.91378 A55 1.87953 -0.00000 0.00000 -0.00008 -0.00008 1.87946 A56 1.88001 0.00000 0.00000 0.00007 0.00007 1.88008 A57 2.73882 0.00000 0.00000 -0.00004 -0.00004 2.73878 D1 2.12380 -0.00000 0.00000 0.00024 0.00024 2.12404 D2 -0.98683 -0.00000 0.00000 0.00038 0.00038 -0.98645 D3 -2.08833 -0.00000 0.00000 0.00031 0.00031 -2.08803 D4 1.08422 -0.00000 0.00000 0.00045 0.00045 1.08467 D5 0.01872 -0.00000 0.00000 0.00025 0.00025 0.01896 D6 -3.09191 -0.00000 0.00000 0.00039 0.00039 -3.09153 D7 -3.11975 -0.00000 0.00000 0.00013 0.00013 -3.11962 D8 0.02200 0.00000 0.00000 0.00009 0.00009 0.02209 D9 -0.00938 -0.00000 0.00000 -0.00001 -0.00001 -0.00939 D10 3.13237 -0.00000 0.00000 -0.00004 -0.00004 3.13233 D11 3.12034 0.00000 0.00000 -0.00015 -0.00015 3.12018 D12 -0.01875 -0.00000 0.00000 -0.00017 -0.00017 -0.01892 D13 0.00948 0.00000 0.00000 -0.00001 -0.00001 0.00947 D14 -3.12961 0.00000 0.00000 -0.00003 -0.00003 -3.12964 D15 0.00534 0.00000 0.00000 0.00004 0.00004 0.00538 D16 -3.13775 0.00000 0.00000 -0.00003 -0.00003 -3.13778 D17 -3.13641 0.00000 0.00000 0.00008 0.00008 -3.13634 D18 0.00368 -0.00000 0.00000 0.00001 0.00001 0.00369 D19 -0.00169 0.00000 0.00000 -0.00006 -0.00006 -0.00174 D20 3.13820 0.00000 0.00000 -0.00006 -0.00006 3.13814 D21 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D22 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D23 0.00218 0.00000 0.00000 0.00004 0.00004 0.00221 D24 3.13585 0.00000 0.00000 0.00013 0.00013 3.13598 D25 -3.13772 0.00000 0.00000 0.00004 0.00004 -3.13768 D26 -0.00404 0.00000 0.00000 0.00013 0.00013 -0.00391 D27 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D28 3.13311 -0.00000 0.00000 0.00002 0.00002 3.13312 D29 -3.13980 -0.00000 0.00000 -0.00009 -0.00009 -3.13989 D30 -0.00072 -0.00000 0.00000 -0.00007 -0.00007 -0.00080 D31 2.05361 0.00001 0.00000 -0.00027 -0.00027 2.05334 D32 -2.15990 -0.00000 0.00000 -0.00042 -0.00042 -2.16031 D33 -0.05043 0.00000 0.00000 -0.00037 -0.00037 -0.05080 D34 -1.09581 0.00001 0.00000 -0.00018 -0.00018 -1.09599 D35 0.97386 0.00000 0.00000 -0.00033 -0.00033 0.97354 D36 3.08334 0.00000 0.00000 -0.00028 -0.00028 3.08306 D37 -1.65667 -0.00000 0.00000 0.00067 0.00067 -1.65601 D38 -0.56618 -0.00000 0.00000 0.00046 0.00046 -0.56572 D39 -2.18596 -0.00000 0.00000 0.00064 0.00064 -2.18531 D40 1.48751 -0.00000 0.00000 0.00065 0.00065 1.48816 D41 2.57801 -0.00000 0.00000 0.00044 0.00044 2.57845 D42 0.95823 -0.00000 0.00000 0.00063 0.00063 0.95885 D43 2.40975 -0.00002 0.00000 -0.00146 -0.00146 2.40829 D44 0.28927 -0.00001 0.00000 -0.00137 -0.00137 0.28790 D45 -1.91750 -0.00001 0.00000 -0.00113 -0.00113 -1.91863 D46 0.24201 -0.00000 0.00000 -0.00000 -0.00000 0.24200 D47 -1.87847 0.00001 0.00000 0.00009 0.00009 -1.87839 D48 2.19794 0.00001 0.00000 0.00032 0.00032 2.19826 D49 -2.00034 -0.00001 0.00000 -0.00074 -0.00074 -2.00108 D50 -0.33916 0.00000 0.00000 0.00001 0.00001 -0.33915 D51 0.00322 0.00000 0.00000 -0.00001 -0.00001 0.00321 D52 1.79616 -0.00001 0.00000 -0.00159 -0.00159 1.79457 D53 -0.46967 0.00000 0.00000 -0.00029 -0.00029 -0.46996 D54 -0.44899 -0.00000 0.00000 -0.00005 -0.00005 -0.44904 D55 1.62188 0.00000 0.00000 0.00004 0.00004 1.62192 D56 -2.51293 0.00000 0.00000 -0.00007 -0.00007 -2.51300 D57 1.30092 -0.00000 0.00000 -0.00019 -0.00019 1.30074 D58 -2.91140 0.00000 0.00000 -0.00009 -0.00009 -2.91149 D59 -0.76302 -0.00000 0.00000 -0.00020 -0.00020 -0.76322 D60 -1.65420 0.00000 0.00000 0.00012 0.00012 -1.65408 D61 0.41666 0.00001 0.00000 0.00021 0.00022 0.41688 D62 2.56504 0.00000 0.00000 0.00011 0.00011 2.56515 D63 3.13041 -0.00000 0.00000 -0.00016 -0.00016 3.13024 D64 -1.08191 0.00000 0.00000 -0.00007 -0.00007 -1.08199 D65 1.06646 0.00000 0.00000 -0.00018 -0.00018 1.06628 D66 2.38437 0.00000 0.00000 0.00163 0.00163 2.38600 D67 -1.74833 0.00000 0.00000 0.00158 0.00158 -1.74675 D68 0.32156 0.00001 0.00000 0.00172 0.00172 0.32328 D69 0.69418 0.00001 0.00000 0.00167 0.00167 0.69585 D70 2.84466 0.00000 0.00000 0.00163 0.00163 2.84628 D71 -1.36864 0.00001 0.00000 0.00177 0.00177 -1.36687 D72 -2.63377 -0.00000 0.00000 0.00137 0.00137 -2.63240 D73 -0.48328 -0.00000 0.00000 0.00132 0.00132 -0.48196 D74 1.58661 0.00000 0.00000 0.00146 0.00146 1.58807 D75 -1.13422 0.00000 0.00000 0.00161 0.00161 -1.13261 D76 1.01627 0.00000 0.00000 0.00156 0.00156 1.01782 D77 3.08616 0.00000 0.00000 0.00170 0.00170 3.08785 D78 3.07572 0.00000 0.00000 0.00013 0.00013 3.07585 D79 0.45376 -0.00000 0.00000 0.00001 0.00001 0.45377 D80 -1.65812 -0.00000 0.00000 -0.00006 -0.00006 -1.65818 D81 2.55125 -0.00000 0.00000 0.00001 0.00001 2.55126 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003442 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-9.998138D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006162 0.002745 0.001194 2 6 0 -0.004139 0.002764 1.508193 3 6 0 1.194562 0.004434 2.218843 4 6 0 1.217874 -0.021590 3.611857 5 6 0 0.007255 -0.056515 4.305441 6 6 0 -1.214071 -0.063767 3.639941 7 6 0 -1.252307 -0.037825 2.208467 8 8 0 -2.382653 -0.053400 1.562001 9 6 0 -2.510936 -0.108841 4.402966 10 1 0 -3.117867 0.784603 4.225207 11 1 0 -3.125641 -0.960450 4.095854 12 1 0 -2.331127 -0.184386 5.477450 13 1 0 0.014187 -0.080283 5.391856 14 1 0 2.160002 -0.016294 4.147840 15 1 0 2.131313 0.026744 1.668539 16 1 0 -0.541233 -0.865486 -0.396690 17 1 0 -0.509064 0.882934 -0.408822 18 1 0 1.013336 -0.015190 -0.389911 19 6 0 -3.509917 2.020491 1.185599 20 6 0 -3.849691 1.635934 -0.208928 21 1 0 -3.098181 0.912184 -0.536764 22 1 0 -4.828959 1.165699 -0.274787 23 1 0 -3.811085 2.496638 -0.877687 24 6 0 -2.369595 2.925573 1.468784 25 1 0 -2.310397 3.731422 0.736410 26 1 0 -2.421353 3.345334 2.471379 27 1 0 -1.442914 2.342417 1.398323 28 1 0 -3.982286 1.507184 1.998743 29 35 0 -5.469717 3.739468 1.589440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507001 0.000000 3 C 2.521847 1.393524 0.000000 4 C 3.812577 2.432963 1.393452 0.000000 5 C 4.304676 2.797899 2.401522 1.395664 0.000000 6 C 3.834573 2.452083 2.797443 2.432473 1.390891 7 C 2.535069 1.431766 2.447256 2.841049 2.446251 8 O 2.843762 2.379786 3.637480 4.143274 3.638424 9 C 5.065762 3.830953 4.302783 3.812807 2.520622 10 H 5.304366 4.205798 4.819876 4.452505 3.237330 11 H 5.236902 4.167439 4.808153 4.470105 3.267424 12 H 5.952299 4.604878 4.804650 4.012774 2.618776 13 H 5.391340 3.884594 3.386514 2.149583 1.086697 14 H 4.678387 3.413445 2.157205 1.083933 2.158883 15 H 2.710980 2.141597 1.086662 2.147834 3.387006 16 H 1.094731 2.161229 3.257416 4.458146 4.802636 17 H 1.093507 2.169008 3.252495 4.468371 4.834607 18 H 1.092090 2.153689 2.615114 4.006996 4.802107 19 C 4.213124 4.057804 5.221514 5.692876 5.139832 20 C 4.181408 4.517081 5.830982 6.559421 6.174135 21 H 3.267577 3.818637 5.181218 6.058987 5.833443 22 H 4.968702 5.273550 6.621898 7.285592 6.772094 23 H 4.633505 5.138547 6.391876 7.196382 6.925542 24 C 4.035166 3.760286 4.668925 5.113557 4.752777 25 H 4.444444 4.451670 5.326611 5.899322 5.697189 26 H 4.807063 4.235967 4.929526 5.087322 4.564482 27 H 3.080631 2.748840 3.618797 4.191426 4.038465 28 H 4.697138 4.281305 5.395041 5.655171 4.866462 29 Br 6.807059 6.621337 7.665458 7.934709 7.196066 6 7 8 9 10 6 C 0.000000 7 C 1.432220 0.000000 8 O 2.384015 1.302246 0.000000 9 C 1.505356 2.530814 2.844400 0.000000 10 H 2.164880 2.867742 2.887118 1.094625 0.000000 11 H 2.160092 2.814756 2.791986 1.094266 1.749857 12 H 2.153788 3.445517 3.917978 1.092041 1.768053 13 H 2.139649 3.426336 4.518114 2.712004 3.452371 14 H 3.412416 3.924982 5.227203 4.678816 5.338850 15 H 3.884098 3.427036 4.515934 5.389430 5.887682 16 H 4.170115 2.824445 2.808342 5.242990 5.542903 17 H 4.217317 2.872353 2.875970 5.305131 5.318811 18 H 4.604716 3.447494 3.917162 5.949868 6.245463 19 C 3.954597 3.221759 2.390277 3.985407 3.304594 20 C 4.964803 3.923222 2.853461 5.109410 4.574045 21 H 4.684786 3.441810 2.418501 5.078216 4.763720 22 H 5.468464 4.517462 3.293085 5.373923 4.829390 23 H 5.805956 4.742910 3.807255 6.030274 5.426890 24 C 3.871087 3.252260 2.980460 4.223395 3.569528 25 H 4.902641 4.182551 3.874494 5.313329 4.637613 26 H 3.800662 3.589088 3.518502 3.958583 3.180941 27 H 3.296505 2.521550 2.578728 4.022091 3.636417 28 H 3.581122 3.143856 2.277058 3.249107 2.495293 29 Br 6.064624 5.695409 4.890456 5.610685 4.605398 11 12 13 14 15 11 H 0.000000 12 H 1.772663 0.000000 13 H 3.508965 2.349184 0.000000 14 H 5.369558 4.686828 2.481168 0.000000 15 H 5.873839 5.870754 4.284480 2.479841 0.000000 16 H 5.183738 6.178442 5.867905 5.354489 3.493386 17 H 5.525998 6.253582 5.903342 5.356836 3.466998 18 H 6.176304 6.755737 5.867824 4.680387 2.342828 19 C 4.183690 4.966992 5.875812 6.713520 6.002644 20 C 5.079037 6.160722 7.017388 7.604452 6.472000 21 H 4.996865 6.161299 6.769074 7.103244 5.744125 22 H 5.150175 6.414836 7.557736 8.354778 7.315676 23 H 6.095687 7.054497 7.783341 8.199063 6.920675 24 C 4.751240 5.073729 5.487083 6.029027 5.357358 25 H 5.827877 6.149101 6.450269 6.757788 5.858524 26 H 4.655611 4.637190 5.118192 5.924515 5.690725 27 H 4.584450 4.879850 4.892947 5.109243 4.267371 28 H 3.349767 4.205846 5.477688 6.683361 6.298955 29 Br 5.819453 6.353266 7.689088 8.880527 8.459683 16 17 18 19 20 16 H 0.000000 17 H 1.748758 0.000000 18 H 1.771929 1.767677 0.000000 19 C 4.432334 3.583481 5.204425 0.000000 20 C 4.151897 3.430270 5.138870 1.485946 0.000000 21 H 3.117325 2.592441 4.217363 2.089116 1.093644 22 H 4.746069 4.331215 5.961557 2.145523 1.088313 23 H 4.714570 3.705026 5.460974 2.138823 1.090660 24 C 4.603806 3.340562 4.852530 1.483140 2.582358 25 H 5.054248 3.559529 5.133508 2.137265 2.766615 26 H 5.430624 4.244504 5.592600 2.143224 3.485146 27 H 3.784936 2.503585 3.845679 2.102710 2.979085 28 H 4.817521 4.271924 5.742780 1.071363 2.215394 29 Br 7.031377 6.063078 7.748887 2.637951 3.206785 21 22 23 24 25 21 H 0.000000 22 H 1.768756 0.000000 23 H 1.770581 1.780718 0.000000 24 C 2.933735 3.490798 2.787079 0.000000 25 H 3.192128 3.734784 2.526275 1.090536 0.000000 26 H 3.927752 4.253093 3.723960 1.088151 1.780868 27 H 2.920623 3.955915 3.288197 1.097166 1.766350 28 H 2.750357 2.449980 3.046666 2.212116 3.055475 29 Br 4.258927 3.241943 3.222173 3.207451 3.272465 26 27 28 29 26 H 0.000000 27 H 1.764833 0.000000 28 H 2.457375 2.739805 0.000000 29 Br 3.197762 4.266547 2.713497 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417249 2.487625 0.150837 2 6 0 -2.725567 1.025280 -0.042915 3 6 0 -3.841449 0.623477 -0.774540 4 6 0 -4.158120 -0.722981 -0.943297 5 6 0 -3.336586 -1.686957 -0.357029 6 6 0 -2.214605 -1.334390 0.385558 7 6 0 -1.878049 0.045816 0.567263 8 8 0 -0.838294 0.401808 1.265848 9 6 0 -1.342823 -2.386444 1.017438 10 1 0 -0.324379 -2.364079 0.616841 11 1 0 -1.248871 -2.231891 2.096653 12 1 0 -1.748754 -3.385864 0.847334 13 1 0 -3.576339 -2.739749 -0.479741 14 1 0 -5.028379 -1.016904 -1.518770 15 1 0 -4.476947 1.382628 -1.222497 16 1 0 -2.378526 2.749506 1.213077 17 1 0 -1.443180 2.760500 -0.264475 18 1 0 -3.174329 3.112321 -0.327960 19 6 0 1.290025 0.486222 0.181153 20 6 0 1.638467 1.760107 0.862211 21 1 0 0.698733 2.262432 1.108438 22 1 0 2.188166 1.591024 1.786152 23 1 0 2.215331 2.414351 0.207435 24 6 0 0.803983 0.480929 -1.220075 25 1 0 1.347007 1.202139 -1.831835 26 1 0 0.872152 -0.506760 -1.671623 27 1 0 -0.253084 0.774829 -1.217743 28 1 0 1.226108 -0.414093 0.758360 29 35 0 3.740100 -0.385056 -0.262459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0709316 0.2316498 0.2093508 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6586593506 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000046 0.000007 0.000049 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15404268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 291. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1888 1154. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 291. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-13 for 1915 1888. Error on total polarization charges = 0.03039 SCF Done: E(RB3LYP) = -3078.45998176 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004211 -0.000000459 -0.000001033 2 6 -0.000008945 -0.000010334 -0.000000191 3 6 -0.000002899 -0.000010265 -0.000000081 4 6 0.000005842 -0.000002802 -0.000003075 5 6 -0.000003887 -0.000003245 -0.000000177 6 6 0.000010831 0.000006661 0.000013360 7 6 0.000001161 0.000014853 -0.000036555 8 8 0.000009407 -0.000019981 0.000047838 9 6 0.000003765 0.000012554 0.000004366 10 1 0.000005383 -0.000002707 -0.000003079 11 1 0.000000357 -0.000000193 0.000007353 12 1 0.000004733 0.000006112 0.000003437 13 1 0.000005442 0.000002584 0.000000275 14 1 0.000001907 -0.000002638 -0.000004121 15 1 -0.000002409 -0.000004209 -0.000005826 16 1 -0.000002916 -0.000006441 -0.000001571 17 1 -0.000008177 -0.000004136 -0.000002257 18 1 -0.000005368 -0.000002129 -0.000003806 19 6 -0.000050334 0.000041208 0.000000070 20 6 0.000009748 -0.000006147 0.000007734 21 1 -0.000003911 0.000011526 -0.000013339 22 1 -0.000005956 0.000006813 0.000002242 23 1 0.000001201 0.000000597 0.000000720 24 6 0.000012728 -0.000004553 0.000000848 25 1 -0.000000321 0.000001243 -0.000000090 26 1 0.000004908 0.000000689 -0.000000597 27 1 0.000001127 -0.000001112 -0.000008080 28 1 -0.000001937 -0.000007560 -0.000009221 29 35 0.000022730 -0.000015928 0.000004856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050334 RMS 0.000011647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018521 RMS 0.000004558 Search for a saddle point. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00648 0.00127 0.00205 0.00444 0.00859 Eigenvalues --- 0.01070 0.01423 0.01562 0.01685 0.01857 Eigenvalues --- 0.02060 0.02159 0.02171 0.02175 0.02183 Eigenvalues --- 0.02254 0.02371 0.02512 0.03357 0.03838 Eigenvalues --- 0.04432 0.04884 0.05146 0.05309 0.06842 Eigenvalues --- 0.07048 0.07062 0.07101 0.07130 0.07951 Eigenvalues --- 0.08898 0.09537 0.10949 0.11365 0.12553 Eigenvalues --- 0.15896 0.15971 0.15976 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17563 0.22075 0.23435 Eigenvalues --- 0.24797 0.24877 0.24946 0.24985 0.30170 Eigenvalues --- 0.31193 0.31657 0.31826 0.32368 0.33992 Eigenvalues --- 0.34192 0.34250 0.34268 0.34305 0.34397 Eigenvalues --- 0.34569 0.34573 0.34733 0.34750 0.35008 Eigenvalues --- 0.35027 0.35197 0.35201 0.35523 0.38697 Eigenvalues --- 0.39628 0.43880 0.45025 0.46570 0.46967 Eigenvalues --- 0.66424 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 -0.50626 0.42186 -0.22513 -0.22263 -0.20890 D60 D62 D61 D39 D42 1 0.19994 0.19294 0.19054 0.15414 0.14615 RFO step: Lambda0=8.472584140D-08 Lambda=-4.08905449D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227543 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84782 0.00000 0.00000 0.00000 0.00000 2.84782 R2 2.06874 0.00000 0.00000 0.00002 0.00002 2.06876 R3 2.06643 0.00000 0.00000 -0.00001 -0.00001 2.06642 R4 2.06375 -0.00000 0.00000 -0.00001 -0.00001 2.06374 R5 2.63338 0.00000 0.00000 0.00005 0.00005 2.63343 R6 2.70565 -0.00001 0.00000 -0.00012 -0.00012 2.70553 R7 2.63324 0.00000 0.00000 -0.00004 -0.00004 2.63320 R8 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63742 0.00000 0.00000 0.00003 0.00003 2.63745 R10 2.04834 0.00000 0.00000 0.00000 0.00000 2.04834 R11 2.62840 -0.00000 0.00000 -0.00007 -0.00007 2.62834 R12 2.05356 0.00000 0.00000 0.00001 0.00001 2.05357 R13 2.70650 0.00002 0.00000 0.00010 0.00010 2.70660 R14 2.84471 -0.00000 0.00000 -0.00001 -0.00001 2.84470 R15 2.46089 -0.00001 0.00000 0.00005 0.00005 2.46093 R16 4.51697 0.00001 0.00000 -0.00154 -0.00155 4.51542 R17 4.57030 0.00002 0.00000 0.00165 0.00165 4.57196 R18 4.30302 -0.00000 0.00000 -0.00059 -0.00059 4.30243 R19 2.06854 -0.00001 0.00000 -0.00001 -0.00001 2.06853 R20 2.06786 0.00000 0.00000 0.00000 0.00000 2.06787 R21 2.06366 0.00000 0.00000 -0.00003 -0.00003 2.06363 R22 2.80803 -0.00000 0.00000 0.00007 0.00007 2.80810 R23 2.80273 0.00000 0.00000 0.00005 0.00005 2.80278 R24 2.02458 0.00000 0.00000 0.00001 0.00001 2.02459 R25 4.98500 -0.00002 0.00000 0.00048 0.00048 4.98548 R26 2.06669 0.00000 0.00000 -0.00004 -0.00004 2.06665 R27 2.05661 0.00000 0.00000 0.00001 0.00001 2.05662 R28 2.06105 0.00000 0.00000 0.00004 0.00004 2.06109 R29 2.06081 -0.00000 0.00000 0.00001 0.00001 2.06083 R30 2.05631 0.00000 0.00000 -0.00000 -0.00000 2.05631 R31 2.07334 0.00000 0.00000 -0.00002 -0.00002 2.07333 R32 5.12777 -0.00001 0.00000 -0.00057 -0.00057 5.12720 A1 1.94348 0.00000 0.00000 0.00005 0.00005 1.94354 A2 1.95580 -0.00000 0.00000 -0.00004 -0.00004 1.95576 A3 1.93571 0.00000 0.00000 0.00001 0.00001 1.93572 A4 1.85180 -0.00000 0.00000 0.00002 0.00002 1.85182 A5 1.88925 -0.00000 0.00000 -0.00003 -0.00003 1.88922 A6 1.88417 -0.00000 0.00000 -0.00001 -0.00001 1.88416 A7 2.10728 0.00000 0.00000 -0.00002 -0.00002 2.10727 A8 2.08051 -0.00000 0.00000 0.00006 0.00006 2.08057 A9 2.09497 -0.00000 0.00000 -0.00004 -0.00004 2.09493 A10 2.12254 0.00000 0.00000 0.00004 0.00004 2.12258 A11 2.07521 -0.00000 0.00000 -0.00003 -0.00003 2.07518 A12 2.08543 -0.00000 0.00000 -0.00001 -0.00001 2.08542 A13 2.07460 -0.00000 0.00000 0.00001 0.00001 2.07461 A14 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10455 A15 2.10403 -0.00000 0.00000 -0.00001 -0.00001 2.10403 A16 2.12236 -0.00000 0.00000 -0.00005 -0.00005 2.12231 A17 2.08500 0.00000 0.00000 0.00000 0.00000 2.08500 A18 2.07583 0.00000 0.00000 0.00005 0.00005 2.07587 A19 2.09621 0.00000 0.00000 0.00003 0.00003 2.09624 A20 2.11076 -0.00000 0.00000 0.00007 0.00007 2.11083 A21 2.07619 0.00000 0.00000 -0.00010 -0.00010 2.07609 A22 2.05565 -0.00000 0.00000 0.00001 0.00001 2.05567 A23 2.11091 -0.00001 0.00000 0.00004 0.00004 2.11094 A24 2.11662 0.00001 0.00000 -0.00005 -0.00005 2.11657 A25 2.06820 0.00000 0.00000 -0.00006 -0.00006 2.06814 A26 2.32241 -0.00001 0.00000 -0.00214 -0.00214 2.32028 A27 2.10175 0.00001 0.00000 0.00142 0.00142 2.10317 A28 0.89876 -0.00000 0.00000 0.00012 0.00012 0.89887 A29 1.25032 -0.00000 0.00000 0.00005 0.00005 1.25037 A30 1.95080 -0.00000 0.00000 -0.00013 -0.00013 1.95067 A31 1.94442 0.00000 0.00000 -0.00005 -0.00005 1.94437 A32 1.93793 0.00000 0.00000 0.00005 0.00005 1.93798 A33 1.85268 -0.00000 0.00000 -0.00008 -0.00008 1.85260 A34 1.88340 0.00000 0.00000 0.00015 0.00015 1.88355 A35 1.89104 -0.00000 0.00000 0.00008 0.00008 1.89112 A36 1.60188 0.00000 0.00000 0.00069 0.00069 1.60257 A37 1.70804 -0.00000 0.00000 -0.00029 -0.00029 1.70775 A38 2.67175 -0.00000 0.00000 -0.00002 -0.00002 2.67173 A39 2.10938 -0.00001 0.00000 -0.00021 -0.00021 2.10917 A40 2.07999 0.00000 0.00000 0.00012 0.00012 2.08012 A41 1.71372 0.00000 0.00000 0.00003 0.00003 1.71375 A42 2.07882 0.00000 0.00000 0.00023 0.00023 2.07905 A43 1.71562 0.00001 0.00000 -0.00024 -0.00024 1.71538 A44 1.87074 0.00000 0.00000 0.00038 0.00038 1.87111 A45 1.95450 0.00000 0.00000 0.00001 0.00001 1.95451 A46 1.94241 -0.00000 0.00000 -0.00015 -0.00015 1.94226 A47 1.89044 0.00000 0.00000 0.00005 0.00005 1.89049 A48 1.89032 -0.00000 0.00000 -0.00013 -0.00013 1.89019 A49 1.91317 -0.00000 0.00000 -0.00015 -0.00015 1.91302 A50 1.77969 -0.00000 0.00000 -0.00068 -0.00068 1.77901 A51 1.94384 -0.00000 0.00000 -0.00017 -0.00017 1.94367 A52 1.95493 0.00000 0.00000 0.00008 0.00008 1.95502 A53 1.88891 -0.00000 0.00000 0.00015 0.00015 1.88906 A54 1.91378 -0.00000 0.00000 -0.00007 -0.00007 1.91371 A55 1.87946 0.00000 0.00000 -0.00018 -0.00018 1.87927 A56 1.88008 0.00000 0.00000 0.00020 0.00020 1.88028 A57 2.73878 0.00000 0.00000 0.00009 0.00009 2.73887 D1 2.12404 -0.00000 0.00000 -0.00118 -0.00118 2.12286 D2 -0.98645 -0.00000 0.00000 -0.00127 -0.00127 -0.98772 D3 -2.08803 -0.00000 0.00000 -0.00115 -0.00115 -2.08917 D4 1.08467 -0.00000 0.00000 -0.00124 -0.00124 1.08343 D5 0.01896 -0.00000 0.00000 -0.00118 -0.00118 0.01778 D6 -3.09153 -0.00000 0.00000 -0.00127 -0.00127 -3.09280 D7 -3.11962 -0.00000 0.00000 -0.00026 -0.00026 -3.11988 D8 0.02209 -0.00000 0.00000 -0.00010 -0.00010 0.02199 D9 -0.00939 -0.00000 0.00000 -0.00017 -0.00017 -0.00956 D10 3.13233 0.00000 0.00000 -0.00001 -0.00001 3.13232 D11 3.12018 0.00000 0.00000 0.00040 0.00040 3.12058 D12 -0.01892 0.00000 0.00000 0.00051 0.00051 -0.01841 D13 0.00947 0.00000 0.00000 0.00030 0.00030 0.00978 D14 -3.12964 0.00000 0.00000 0.00042 0.00042 -3.12921 D15 0.00538 -0.00000 0.00000 -0.00005 -0.00005 0.00533 D16 -3.13778 0.00000 0.00000 0.00004 0.00004 -3.13774 D17 -3.13634 -0.00000 0.00000 -0.00022 -0.00022 -3.13655 D18 0.00369 -0.00000 0.00000 -0.00012 -0.00012 0.00357 D19 -0.00174 0.00000 0.00000 0.00013 0.00013 -0.00162 D20 3.13814 0.00000 0.00000 0.00009 0.00009 3.13823 D21 3.14141 0.00000 0.00000 0.00003 0.00003 3.14145 D22 -0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00189 D23 0.00221 -0.00000 0.00000 0.00002 0.00002 0.00223 D24 3.13598 -0.00000 0.00000 0.00008 0.00008 3.13605 D25 -3.13768 -0.00000 0.00000 0.00005 0.00005 -3.13762 D26 -0.00391 -0.00000 0.00000 0.00011 0.00011 -0.00380 D27 -0.00598 -0.00000 0.00000 -0.00023 -0.00023 -0.00621 D28 3.13312 -0.00000 0.00000 -0.00035 -0.00035 3.13277 D29 -3.13989 -0.00000 0.00000 -0.00029 -0.00029 -3.14018 D30 -0.00080 -0.00000 0.00000 -0.00041 -0.00041 -0.00120 D31 2.05334 0.00000 0.00000 0.00042 0.00042 2.05376 D32 -2.16031 0.00000 0.00000 0.00019 0.00019 -2.16012 D33 -0.05080 0.00000 0.00000 0.00029 0.00029 -0.05051 D34 -1.09599 0.00001 0.00000 0.00048 0.00048 -1.09551 D35 0.97354 0.00000 0.00000 0.00025 0.00025 0.97379 D36 3.08306 0.00000 0.00000 0.00034 0.00034 3.08340 D37 -1.65601 -0.00000 0.00000 -0.00014 -0.00014 -1.65615 D38 -0.56572 -0.00001 0.00000 -0.00030 -0.00030 -0.56602 D39 -2.18531 -0.00000 0.00000 -0.00039 -0.00039 -2.18570 D40 1.48816 -0.00000 0.00000 -0.00002 -0.00002 1.48814 D41 2.57845 -0.00001 0.00000 -0.00018 -0.00018 2.57827 D42 0.95885 -0.00000 0.00000 -0.00027 -0.00027 0.95859 D43 2.40829 -0.00002 0.00000 -0.00314 -0.00314 2.40515 D44 0.28790 -0.00001 0.00000 -0.00302 -0.00302 0.28489 D45 -1.91863 -0.00001 0.00000 -0.00160 -0.00160 -1.92023 D46 0.24200 -0.00000 0.00000 -0.00045 -0.00045 0.24155 D47 -1.87839 0.00001 0.00000 -0.00032 -0.00032 -1.87871 D48 2.19826 0.00001 0.00000 0.00109 0.00109 2.19936 D49 -2.00108 -0.00001 0.00000 -0.00085 -0.00085 -2.00193 D50 -0.33915 0.00000 0.00000 0.00068 0.00068 -0.33847 D51 0.00321 0.00000 0.00000 0.00100 0.00100 0.00421 D52 1.79457 -0.00001 0.00000 -0.00478 -0.00478 1.78979 D53 -0.46996 0.00000 0.00000 -0.00240 -0.00240 -0.47236 D54 -0.44904 -0.00000 0.00000 0.00059 0.00059 -0.44845 D55 1.62192 0.00000 0.00000 0.00090 0.00090 1.62281 D56 -2.51300 0.00000 0.00000 0.00061 0.00061 -2.51239 D57 1.30074 -0.00000 0.00000 0.00064 0.00064 1.30138 D58 -2.91149 -0.00000 0.00000 0.00095 0.00095 -2.91054 D59 -0.76322 -0.00000 0.00000 0.00066 0.00066 -0.76256 D60 -1.65408 0.00001 0.00000 -0.00025 -0.00025 -1.65433 D61 0.41688 0.00001 0.00000 0.00006 0.00006 0.41693 D62 2.56515 0.00001 0.00000 -0.00024 -0.00023 2.56491 D63 3.13024 0.00000 0.00000 0.00032 0.00032 3.13056 D64 -1.08199 0.00000 0.00000 0.00062 0.00062 -1.08136 D65 1.06628 0.00000 0.00000 0.00033 0.00033 1.06661 D66 2.38600 0.00000 0.00000 0.00368 0.00368 2.38968 D67 -1.74675 0.00000 0.00000 0.00352 0.00352 -1.74323 D68 0.32328 0.00001 0.00000 0.00391 0.00391 0.32719 D69 0.69585 0.00000 0.00000 0.00309 0.00309 0.69894 D70 2.84628 0.00000 0.00000 0.00293 0.00293 2.84921 D71 -1.36687 0.00000 0.00000 0.00332 0.00332 -1.36355 D72 -2.63240 -0.00000 0.00000 0.00397 0.00397 -2.62843 D73 -0.48196 -0.00000 0.00000 0.00381 0.00381 -0.47815 D74 1.58807 -0.00000 0.00000 0.00420 0.00420 1.59227 D75 -1.13261 0.00000 0.00000 0.00327 0.00327 -1.12934 D76 1.01782 0.00000 0.00000 0.00311 0.00311 1.02094 D77 3.08785 0.00000 0.00000 0.00350 0.00350 3.09135 D78 3.07585 0.00000 0.00000 0.00078 0.00078 3.07663 D79 0.45377 -0.00000 0.00000 -0.00102 -0.00102 0.45275 D80 -1.65818 -0.00000 0.00000 -0.00128 -0.00128 -1.65946 D81 2.55126 -0.00000 0.00000 -0.00106 -0.00106 2.55020 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.011609 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-1.620897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007305 0.001761 0.000738 2 6 0 -0.004758 0.002230 1.507737 3 6 0 1.194223 0.003882 2.217965 4 6 0 1.218080 -0.021419 3.610962 5 6 0 0.007719 -0.055524 4.305068 6 6 0 -1.213816 -0.062815 3.640026 7 6 0 -1.252600 -0.037792 2.208497 8 8 0 -2.383244 -0.053813 1.562513 9 6 0 -2.510475 -0.106898 4.403451 10 1 0 -3.117227 0.786486 4.224822 11 1 0 -3.125443 -0.958634 4.097212 12 1 0 -2.330434 -0.181463 5.477949 13 1 0 0.015084 -0.078638 5.391497 14 1 0 2.160425 -0.016107 4.146565 15 1 0 2.130764 0.025751 1.667290 16 1 0 -0.541648 -0.867105 -0.396759 17 1 0 -0.511194 0.881357 -0.409322 18 1 0 1.012069 -0.015280 -0.390720 19 6 0 -3.510253 2.019162 1.185498 20 6 0 -3.847132 1.636571 -0.210311 21 1 0 -3.095326 0.913024 -0.537854 22 1 0 -4.826527 1.166990 -0.278977 23 1 0 -3.806768 2.498269 -0.877715 24 6 0 -2.370699 2.924208 1.472006 25 1 0 -2.312404 3.732778 0.742553 26 1 0 -2.422779 3.340343 2.476093 27 1 0 -1.443408 2.342334 1.399124 28 1 0 -3.984640 1.505134 1.997014 29 35 0 -5.471055 3.737745 1.587812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507001 0.000000 3 C 2.521858 1.393550 0.000000 4 C 3.812587 2.432992 1.393431 0.000000 5 C 4.304737 2.797955 2.401525 1.395679 0.000000 6 C 3.834613 2.452083 2.797385 2.432422 1.390856 7 C 2.535059 1.431704 2.447196 2.841027 2.446288 8 O 2.843821 2.379777 3.637474 4.143275 3.638449 9 C 5.065723 3.830886 4.302721 3.812803 2.520638 10 H 5.303800 4.205362 4.819601 4.452463 3.237392 11 H 5.237007 4.167411 4.808068 4.470011 3.267340 12 H 5.952339 4.604899 4.804691 4.012880 2.618868 13 H 5.391405 3.884653 3.386515 2.149600 1.086700 14 H 4.678381 3.413469 2.157184 1.083934 2.158894 15 H 2.710960 2.141603 1.086660 2.147807 3.387004 16 H 1.094740 2.161273 3.257092 4.457988 4.802879 17 H 1.093500 2.168976 3.252852 4.468565 4.834510 18 H 1.092087 2.153690 2.615107 4.006986 4.802162 19 C 4.212388 4.057136 5.221058 5.692450 5.139277 20 C 4.178686 4.515152 5.829019 6.558005 6.173468 21 H 3.264407 3.816490 5.178929 6.057336 5.832740 22 H 4.965974 5.272425 6.620949 7.285686 6.773326 23 H 4.630351 5.135744 6.388671 7.193480 6.923396 24 C 4.036206 3.759908 4.668343 5.111867 4.749938 25 H 4.447950 4.452833 5.327095 5.897973 5.694358 26 H 4.807081 4.234093 4.927607 5.083821 4.558989 27 H 3.081584 2.749109 3.618834 4.190833 4.037326 28 H 4.697281 4.282239 5.396592 5.657163 4.868439 29 Br 6.806537 6.621245 7.665817 7.935299 7.196480 6 7 8 9 10 6 C 0.000000 7 C 1.432273 0.000000 8 O 2.384052 1.302271 0.000000 9 C 1.505352 2.530780 2.844281 0.000000 10 H 2.164780 2.867374 2.886645 1.094619 0.000000 11 H 2.160052 2.814735 2.791820 1.094268 1.749798 12 H 2.153804 3.445531 3.917872 1.092026 1.768133 13 H 2.139649 3.426395 4.518154 2.712099 3.452672 14 H 3.412370 3.924961 5.227205 4.678840 5.338904 15 H 3.884037 3.426965 4.515925 5.389366 5.887367 16 H 4.170651 2.824991 2.809211 5.243683 5.543192 17 H 4.216913 2.871845 2.875282 5.304390 5.317490 18 H 4.604752 3.447486 3.917239 5.949856 6.244770 19 C 3.953854 3.220961 2.389460 3.984333 3.303249 20 C 4.964611 3.922464 2.853642 5.110101 4.574474 21 H 4.684765 3.441240 2.419375 5.079250 4.764407 22 H 5.470163 4.517962 3.294097 5.376990 4.832256 23 H 5.804527 4.741317 3.807133 6.029759 5.426008 24 C 3.867944 3.250540 2.979423 4.219065 3.564429 25 H 4.899874 4.182030 3.875000 5.308909 4.631908 26 H 3.794446 3.585070 3.515180 3.950427 3.172144 27 H 3.295314 2.521209 2.579052 4.020367 3.634131 28 H 3.582655 3.144740 2.276747 3.250038 2.496395 29 Br 6.064645 5.695199 4.889900 5.610181 4.604808 11 12 13 14 15 11 H 0.000000 12 H 1.772701 0.000000 13 H 3.508914 2.349362 0.000000 14 H 5.369468 4.686976 2.481180 0.000000 15 H 5.873776 5.870804 4.284474 2.479805 0.000000 16 H 5.184607 6.179163 5.868180 5.354175 3.492746 17 H 5.525279 6.252933 5.903224 5.357153 3.467610 18 H 6.176606 6.755829 5.867881 4.680350 2.342769 19 C 4.182514 4.965869 5.875304 6.713184 6.002240 20 C 5.080421 6.161325 7.017044 7.602924 6.469572 21 H 4.998784 6.162211 6.768696 7.101407 5.741247 22 H 5.153930 6.418022 7.559568 8.354797 7.313978 23 H 6.096252 7.053722 7.781390 8.195906 6.916985 24 C 4.747400 5.068963 5.483744 6.027421 5.357457 25 H 5.824441 6.143743 6.446454 6.756303 5.859942 26 H 4.647899 4.628475 5.111966 5.921318 5.689942 27 H 4.583155 4.877825 4.891559 5.108649 4.267689 28 H 3.349507 4.206888 5.479839 6.685549 6.300433 29 Br 5.818501 6.352704 7.689637 8.881335 8.460074 16 17 18 19 20 16 H 0.000000 17 H 1.748772 0.000000 18 H 1.771914 1.767664 0.000000 19 C 4.432459 3.582235 5.203347 0.000000 20 C 4.150828 3.426140 5.135465 1.485983 0.000000 21 H 3.116093 2.587520 4.213561 2.089413 1.093626 22 H 4.744638 4.326739 5.958142 2.145568 1.088318 23 H 4.713604 3.700622 5.456765 2.138765 1.090679 24 C 4.605623 3.342213 4.853191 1.483166 2.582258 25 H 5.058906 3.563954 5.136572 2.137176 2.767205 26 H 5.430889 4.245749 5.592585 2.143304 3.485453 27 H 3.786669 2.504786 3.845940 2.102838 2.977628 28 H 4.817869 4.271344 5.742825 1.071367 2.215507 29 Br 7.031515 6.061989 7.747947 2.638205 3.207071 21 22 23 24 25 21 H 0.000000 22 H 1.768777 0.000000 23 H 1.770496 1.780646 0.000000 24 C 2.934192 3.490681 2.786559 0.000000 25 H 3.194279 3.734649 2.526343 1.090543 0.000000 26 H 3.927858 4.253455 3.724586 1.088150 1.780828 27 H 2.919528 3.955117 3.285389 1.097158 1.766231 28 H 2.750824 2.450154 3.046642 2.212287 3.054905 29 Br 4.259294 3.241774 3.222573 3.207407 3.269795 26 27 28 29 26 H 0.000000 27 H 1.764951 0.000000 28 H 2.457014 2.741576 0.000000 29 Br 3.199836 4.266698 2.713195 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416640 2.487765 0.150896 2 6 0 -2.725325 1.025455 -0.042536 3 6 0 -3.841619 0.623788 -0.773654 4 6 0 -4.158504 -0.722600 -0.942398 5 6 0 -3.336741 -1.686745 -0.356693 6 6 0 -2.214445 -1.334325 0.385422 7 6 0 -1.877759 0.045886 0.567260 8 8 0 -0.837858 0.401669 1.265781 9 6 0 -1.342267 -2.386422 1.016677 10 1 0 -0.323946 -2.363501 0.615817 11 1 0 -1.248002 -2.232137 2.095904 12 1 0 -1.747992 -3.385870 0.846353 13 1 0 -3.576621 -2.739502 -0.479478 14 1 0 -5.029057 -1.016370 -1.517506 15 1 0 -4.477183 1.383038 -1.221346 16 1 0 -2.378583 2.750084 1.213062 17 1 0 -1.442189 2.760113 -0.263851 18 1 0 -3.173149 3.112548 -0.328679 19 6 0 1.289550 0.485902 0.181088 20 6 0 1.637306 1.762094 0.858247 21 1 0 0.697503 2.264436 1.104096 22 1 0 2.188307 1.596210 1.781999 23 1 0 2.212869 2.414995 0.200959 24 6 0 0.803002 0.476400 -1.219969 25 1 0 1.347530 1.194126 -1.834496 26 1 0 0.868915 -0.513073 -1.667930 27 1 0 -0.253337 0.772884 -1.218579 28 1 0 1.227304 -0.412960 0.760743 29 35 0 3.740318 -0.384616 -0.261696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0713936 0.2316733 0.2093504 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.7099593805 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 -0.000018 -0.000015 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15431472. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 307. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1848 1597. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 307. Iteration 1 A^-1*A deviation from orthogonality is 8.09D-14 for 1930 1890. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45998180 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004422 -0.000001747 -0.000003004 2 6 0.000013369 -0.000005280 0.000004461 3 6 -0.000004414 0.000000951 -0.000016070 4 6 -0.000000475 -0.000003848 0.000006030 5 6 0.000018337 -0.000007624 0.000001648 6 6 -0.000019309 0.000008686 -0.000029831 7 6 0.000002165 -0.000007022 0.000011933 8 8 -0.000001766 0.000008141 0.000036526 9 6 0.000005112 0.000007956 -0.000019978 10 1 0.000003670 0.000002203 0.000009348 11 1 0.000002381 -0.000003211 0.000015520 12 1 0.000002139 0.000008042 0.000009976 13 1 0.000003350 0.000003900 -0.000002599 14 1 0.000001226 -0.000002669 -0.000004905 15 1 -0.000001441 -0.000006470 -0.000006207 16 1 -0.000004927 -0.000004856 -0.000001508 17 1 -0.000003885 -0.000005742 0.000001554 18 1 -0.000004130 -0.000006486 -0.000003234 19 6 0.000013028 -0.000010822 -0.000000222 20 6 -0.000018820 0.000019826 -0.000009660 21 1 -0.000004136 0.000008115 0.000009915 22 1 -0.000001137 -0.000000144 0.000007418 23 1 -0.000001138 -0.000003029 0.000001765 24 6 0.000000948 0.000000791 -0.000003214 25 1 0.000000666 -0.000003136 -0.000002409 26 1 0.000003848 0.000001176 -0.000001604 27 1 0.000000910 -0.000000389 -0.000000412 28 1 0.000003307 -0.000002176 -0.000021943 29 35 -0.000004456 0.000004864 0.000010708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036526 RMS 0.000009187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019912 RMS 0.000004750 Search for a saddle point. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00762 0.00116 0.00196 0.00269 0.00854 Eigenvalues --- 0.01068 0.01420 0.01563 0.01679 0.01847 Eigenvalues --- 0.02059 0.02159 0.02171 0.02175 0.02183 Eigenvalues --- 0.02252 0.02363 0.02403 0.03355 0.03812 Eigenvalues --- 0.04407 0.04883 0.05145 0.05309 0.06829 Eigenvalues --- 0.07049 0.07062 0.07101 0.07130 0.07946 Eigenvalues --- 0.08896 0.09536 0.10947 0.11329 0.12539 Eigenvalues --- 0.15892 0.15970 0.15975 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17556 0.22075 0.23432 Eigenvalues --- 0.24785 0.24875 0.24942 0.24984 0.30165 Eigenvalues --- 0.31192 0.31656 0.31825 0.32363 0.33992 Eigenvalues --- 0.34190 0.34250 0.34265 0.34305 0.34396 Eigenvalues --- 0.34568 0.34573 0.34732 0.34750 0.35008 Eigenvalues --- 0.35027 0.35197 0.35201 0.35523 0.38693 Eigenvalues --- 0.39618 0.43876 0.45024 0.46569 0.46966 Eigenvalues --- 0.66418 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 -0.51628 0.42240 -0.24378 -0.24148 -0.22842 D60 D61 D62 D39 D42 1 0.21372 0.20840 0.20757 0.12373 0.11721 RFO step: Lambda0=1.200694487D-10 Lambda=-1.26177251D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131745 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84782 -0.00000 0.00000 -0.00002 -0.00002 2.84780 R2 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 R3 2.06642 -0.00000 0.00000 -0.00001 -0.00001 2.06641 R4 2.06374 0.00000 0.00000 0.00000 0.00000 2.06375 R5 2.63343 -0.00001 0.00000 -0.00000 -0.00000 2.63343 R6 2.70553 0.00001 0.00000 0.00001 0.00001 2.70554 R7 2.63320 0.00001 0.00000 -0.00001 -0.00001 2.63319 R8 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R9 2.63745 -0.00000 0.00000 0.00001 0.00001 2.63746 R10 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04834 R11 2.62834 0.00001 0.00000 0.00001 0.00001 2.62834 R12 2.05357 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R13 2.70660 -0.00002 0.00000 -0.00003 -0.00003 2.70657 R14 2.84470 0.00000 0.00000 0.00001 0.00001 2.84471 R15 2.46093 0.00000 0.00000 0.00002 0.00002 2.46095 R16 4.51542 0.00000 0.00000 -0.00039 -0.00039 4.51503 R17 4.57196 0.00001 0.00000 0.00118 0.00118 4.57313 R18 4.30243 -0.00001 0.00000 -0.00053 -0.00053 4.30190 R19 2.06853 -0.00000 0.00000 -0.00003 -0.00003 2.06850 R20 2.06787 0.00000 0.00000 0.00003 0.00003 2.06790 R21 2.06363 0.00001 0.00000 0.00001 0.00001 2.06364 R22 2.80810 -0.00001 0.00000 0.00003 0.00003 2.80813 R23 2.80278 -0.00000 0.00000 0.00002 0.00002 2.80279 R24 2.02459 -0.00001 0.00000 -0.00002 -0.00002 2.02457 R25 4.98548 0.00001 0.00000 0.00009 0.00009 4.98558 R26 2.06665 -0.00000 0.00000 -0.00001 -0.00001 2.06664 R27 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R28 2.06109 -0.00000 0.00000 0.00001 0.00001 2.06109 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.05631 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07332 R32 5.12720 -0.00000 0.00000 -0.00013 -0.00013 5.12706 A1 1.94354 0.00000 0.00000 0.00004 0.00004 1.94358 A2 1.95576 -0.00000 0.00000 -0.00007 -0.00007 1.95569 A3 1.93572 -0.00000 0.00000 0.00000 0.00000 1.93572 A4 1.85182 0.00000 0.00000 0.00002 0.00002 1.85184 A5 1.88922 -0.00000 0.00000 0.00000 0.00000 1.88922 A6 1.88416 0.00000 0.00000 0.00001 0.00001 1.88417 A7 2.10727 -0.00000 0.00000 -0.00004 -0.00004 2.10723 A8 2.08057 -0.00000 0.00000 0.00001 0.00001 2.08058 A9 2.09493 0.00000 0.00000 0.00002 0.00002 2.09496 A10 2.12258 -0.00000 0.00000 -0.00002 -0.00002 2.12256 A11 2.07518 0.00000 0.00000 0.00000 0.00000 2.07519 A12 2.08542 0.00000 0.00000 0.00001 0.00001 2.08544 A13 2.07461 -0.00000 0.00000 -0.00001 -0.00001 2.07460 A14 2.10455 0.00000 0.00000 0.00001 0.00001 2.10456 A15 2.10403 0.00000 0.00000 0.00000 0.00000 2.10403 A16 2.12231 0.00000 0.00000 0.00002 0.00002 2.12233 A17 2.08500 -0.00000 0.00000 -0.00001 -0.00001 2.08500 A18 2.07587 -0.00000 0.00000 -0.00001 -0.00001 2.07586 A19 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09623 A20 2.11083 -0.00001 0.00000 -0.00002 -0.00002 2.11081 A21 2.07609 0.00001 0.00000 0.00003 0.00003 2.07612 A22 2.05567 -0.00000 0.00000 -0.00001 -0.00001 2.05566 A23 2.11094 0.00001 0.00000 0.00008 0.00008 2.11102 A24 2.11657 -0.00001 0.00000 -0.00007 -0.00007 2.11650 A25 2.06814 0.00001 0.00000 0.00006 0.00006 2.06820 A26 2.32028 0.00000 0.00000 -0.00095 -0.00095 2.31932 A27 2.10317 0.00001 0.00000 0.00080 0.00080 2.10397 A28 0.89887 -0.00001 0.00000 -0.00005 -0.00005 0.89882 A29 1.25037 -0.00001 0.00000 -0.00013 -0.00013 1.25024 A30 1.95067 0.00001 0.00000 0.00002 0.00002 1.95069 A31 1.94437 0.00001 0.00000 0.00007 0.00007 1.94444 A32 1.93798 -0.00000 0.00000 -0.00003 -0.00003 1.93795 A33 1.85260 0.00000 0.00000 0.00003 0.00003 1.85262 A34 1.88355 -0.00001 0.00000 0.00002 0.00002 1.88357 A35 1.89112 -0.00001 0.00000 -0.00011 -0.00011 1.89101 A36 1.60257 0.00001 0.00000 0.00045 0.00045 1.60302 A37 1.70775 -0.00000 0.00000 -0.00013 -0.00013 1.70761 A38 2.67173 -0.00001 0.00000 -0.00013 -0.00014 2.67160 A39 2.10917 -0.00000 0.00000 -0.00009 -0.00009 2.10908 A40 2.08012 -0.00000 0.00000 -0.00001 -0.00001 2.08010 A41 1.71375 -0.00000 0.00000 -0.00000 -0.00000 1.71375 A42 2.07905 0.00001 0.00000 0.00015 0.00015 2.07920 A43 1.71538 0.00001 0.00000 -0.00009 -0.00009 1.71529 A44 1.87111 -0.00001 0.00000 0.00010 0.00010 1.87121 A45 1.95451 0.00000 0.00000 -0.00000 -0.00000 1.95451 A46 1.94226 0.00000 0.00000 -0.00002 -0.00002 1.94224 A47 1.89049 0.00000 0.00000 0.00001 0.00001 1.89051 A48 1.89019 0.00000 0.00000 -0.00006 -0.00006 1.89013 A49 1.91302 -0.00000 0.00000 -0.00003 -0.00003 1.91300 A50 1.77901 0.00001 0.00000 -0.00020 -0.00020 1.77881 A51 1.94367 -0.00000 0.00000 -0.00008 -0.00008 1.94359 A52 1.95502 0.00000 0.00000 0.00003 0.00003 1.95505 A53 1.88906 0.00000 0.00000 0.00007 0.00007 1.88912 A54 1.91371 0.00000 0.00000 -0.00002 -0.00002 1.91369 A55 1.87927 0.00000 0.00000 -0.00005 -0.00005 1.87922 A56 1.88028 -0.00000 0.00000 0.00005 0.00005 1.88033 A57 2.73887 0.00001 0.00000 0.00022 0.00022 2.73909 D1 2.12286 -0.00000 0.00000 -0.00010 -0.00010 2.12276 D2 -0.98772 -0.00000 0.00000 -0.00010 -0.00010 -0.98782 D3 -2.08917 -0.00000 0.00000 -0.00009 -0.00009 -2.08927 D4 1.08343 -0.00000 0.00000 -0.00009 -0.00009 1.08334 D5 0.01778 -0.00000 0.00000 -0.00013 -0.00013 0.01765 D6 -3.09280 -0.00000 0.00000 -0.00013 -0.00013 -3.09293 D7 -3.11988 0.00000 0.00000 -0.00007 -0.00007 -3.11996 D8 0.02199 -0.00000 0.00000 -0.00011 -0.00011 0.02188 D9 -0.00956 0.00000 0.00000 -0.00007 -0.00007 -0.00963 D10 3.13232 -0.00000 0.00000 -0.00011 -0.00011 3.13221 D11 3.12058 -0.00000 0.00000 0.00019 0.00019 3.12077 D12 -0.01841 -0.00000 0.00000 0.00024 0.00024 -0.01817 D13 0.00978 0.00000 0.00000 0.00019 0.00019 0.00996 D14 -3.12921 0.00000 0.00000 0.00024 0.00024 -3.12897 D15 0.00533 -0.00000 0.00000 -0.00006 -0.00006 0.00526 D16 -3.13774 -0.00000 0.00000 -0.00002 -0.00002 -3.13775 D17 -3.13655 0.00000 0.00000 -0.00003 -0.00003 -3.13658 D18 0.00357 0.00000 0.00000 0.00002 0.00002 0.00359 D19 -0.00162 0.00000 0.00000 0.00008 0.00008 -0.00154 D20 3.13823 0.00000 0.00000 0.00013 0.00013 3.13835 D21 3.14145 0.00000 0.00000 0.00003 0.00003 3.14148 D22 -0.00189 0.00000 0.00000 0.00008 0.00008 -0.00181 D23 0.00223 -0.00000 0.00000 0.00004 0.00004 0.00227 D24 3.13605 -0.00000 0.00000 -0.00010 -0.00010 3.13595 D25 -3.13762 -0.00000 0.00000 -0.00001 -0.00001 -3.13763 D26 -0.00380 -0.00000 0.00000 -0.00015 -0.00015 -0.00394 D27 -0.00621 -0.00000 0.00000 -0.00017 -0.00017 -0.00638 D28 3.13277 -0.00000 0.00000 -0.00023 -0.00023 3.13255 D29 -3.14018 0.00000 0.00000 -0.00003 -0.00003 -3.14022 D30 -0.00120 0.00000 0.00000 -0.00009 -0.00009 -0.00129 D31 2.05376 -0.00000 0.00000 0.00197 0.00197 2.05573 D32 -2.16012 0.00001 0.00000 0.00207 0.00207 -2.15806 D33 -0.05051 0.00000 0.00000 0.00195 0.00195 -0.04856 D34 -1.09551 -0.00000 0.00000 0.00183 0.00183 -1.09368 D35 0.97379 0.00001 0.00000 0.00193 0.00193 0.97572 D36 3.08340 0.00000 0.00000 0.00181 0.00181 3.08521 D37 -1.65615 -0.00000 0.00000 -0.00041 -0.00041 -1.65656 D38 -0.56602 -0.00000 0.00000 -0.00055 -0.00055 -0.56657 D39 -2.18570 -0.00000 0.00000 -0.00052 -0.00052 -2.18622 D40 1.48814 -0.00000 0.00000 -0.00035 -0.00035 1.48779 D41 2.57827 -0.00000 0.00000 -0.00050 -0.00050 2.57777 D42 0.95859 -0.00000 0.00000 -0.00047 -0.00047 0.95812 D43 2.40515 -0.00000 0.00000 -0.00153 -0.00153 2.40362 D44 0.28489 -0.00000 0.00000 -0.00150 -0.00150 0.28339 D45 -1.92023 -0.00000 0.00000 -0.00068 -0.00068 -1.92091 D46 0.24155 0.00000 0.00000 -0.00026 -0.00026 0.24129 D47 -1.87871 0.00000 0.00000 -0.00023 -0.00023 -1.87894 D48 2.19936 0.00000 0.00000 0.00059 0.00059 2.19994 D49 -2.00193 -0.00001 0.00000 -0.00033 -0.00033 -2.00226 D50 -0.33847 -0.00000 0.00000 0.00039 0.00039 -0.33808 D51 0.00421 -0.00000 0.00000 0.00059 0.00059 0.00480 D52 1.78979 -0.00000 0.00000 -0.00246 -0.00246 1.78733 D53 -0.47236 -0.00000 0.00000 -0.00133 -0.00133 -0.47369 D54 -0.44845 0.00000 0.00000 0.00039 0.00039 -0.44806 D55 1.62281 -0.00000 0.00000 0.00047 0.00047 1.62328 D56 -2.51239 -0.00000 0.00000 0.00042 0.00042 -2.51197 D57 1.30138 0.00000 0.00000 0.00050 0.00050 1.30188 D58 -2.91054 -0.00000 0.00000 0.00058 0.00058 -2.90996 D59 -0.76256 0.00000 0.00000 0.00052 0.00052 -0.76204 D60 -1.65433 0.00000 0.00000 0.00023 0.00023 -1.65410 D61 0.41693 -0.00000 0.00000 0.00031 0.00031 0.41724 D62 2.56491 -0.00000 0.00000 0.00025 0.00025 2.56517 D63 3.13056 0.00001 0.00000 0.00035 0.00035 3.13091 D64 -1.08136 0.00000 0.00000 0.00043 0.00043 -1.08093 D65 1.06661 0.00001 0.00000 0.00038 0.00038 1.06699 D66 2.38968 0.00001 0.00000 0.00111 0.00111 2.39079 D67 -1.74323 0.00001 0.00000 0.00105 0.00105 -1.74218 D68 0.32719 0.00001 0.00000 0.00118 0.00118 0.32837 D69 0.69894 -0.00000 0.00000 0.00068 0.00068 0.69962 D70 2.84921 -0.00000 0.00000 0.00062 0.00062 2.84983 D71 -1.36355 -0.00000 0.00000 0.00075 0.00075 -1.36281 D72 -2.62843 -0.00000 0.00000 0.00093 0.00093 -2.62749 D73 -0.47815 -0.00000 0.00000 0.00087 0.00087 -0.47728 D74 1.59227 -0.00000 0.00000 0.00100 0.00100 1.59327 D75 -1.12934 -0.00000 0.00000 0.00077 0.00077 -1.12857 D76 1.02094 -0.00000 0.00000 0.00071 0.00071 1.02165 D77 3.09135 -0.00000 0.00000 0.00084 0.00084 3.09219 D78 3.07663 0.00000 0.00000 0.00044 0.00044 3.07708 D79 0.45275 -0.00000 0.00000 -0.00059 -0.00059 0.45216 D80 -1.65946 0.00000 0.00000 -0.00065 -0.00065 -1.66012 D81 2.55020 0.00000 0.00000 -0.00060 -0.00060 2.54961 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006388 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-6.302874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007484 0.000944 0.000451 2 6 0 -0.004800 0.001785 1.507440 3 6 0 1.194271 0.003341 2.217515 4 6 0 1.218276 -0.021534 3.610511 5 6 0 0.007973 -0.055028 4.304755 6 6 0 -1.213647 -0.062223 3.639860 7 6 0 -1.252582 -0.037783 2.208341 8 8 0 -2.383348 -0.053980 1.562558 9 6 0 -2.510212 -0.105775 4.403482 10 1 0 -3.117668 0.786768 4.223147 11 1 0 -3.124580 -0.958633 4.099107 12 1 0 -2.329991 -0.178082 5.478107 13 1 0 0.015448 -0.077688 5.391190 14 1 0 2.160677 -0.016319 4.146014 15 1 0 2.130750 0.024760 1.666716 16 1 0 -0.541969 -0.867938 -0.396825 17 1 0 -0.511306 0.880527 -0.409706 18 1 0 1.011852 -0.016296 -0.391099 19 6 0 -3.510623 2.018603 1.185497 20 6 0 -3.846063 1.637287 -0.211025 21 1 0 -3.094051 0.913930 -0.538500 22 1 0 -4.825477 1.167961 -0.281163 23 1 0 -3.804846 2.499582 -0.877613 24 6 0 -2.371614 2.923765 1.473847 25 1 0 -2.313438 3.733395 0.745562 26 1 0 -2.424343 3.338469 2.478490 27 1 0 -1.443978 2.342507 1.400481 28 1 0 -3.985787 1.503770 1.996036 29 35 0 -5.472209 3.736425 1.587559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506991 0.000000 3 C 2.521823 1.393549 0.000000 4 C 3.812548 2.432975 1.393425 0.000000 5 C 4.304695 2.797921 2.401516 1.395682 0.000000 6 C 3.834595 2.452066 2.797398 2.432440 1.390860 7 C 2.535063 1.431708 2.447215 2.841036 2.446272 8 O 2.843927 2.379840 3.637528 4.143291 3.638414 9 C 5.065739 3.830890 4.302737 3.812810 2.520630 10 H 5.303011 4.204904 4.819661 4.452986 3.238042 11 H 5.237943 4.167994 4.808145 4.469595 3.266754 12 H 5.952378 4.604896 4.804664 4.012807 2.618774 13 H 5.391361 3.884616 3.386503 2.149596 1.086697 14 H 4.678345 3.413457 2.157182 1.083933 2.158896 15 H 2.710914 2.141605 1.086661 2.147811 3.387004 16 H 1.094741 2.161294 3.257058 4.457982 4.802927 17 H 1.093496 2.168913 3.252805 4.468481 4.834362 18 H 1.092088 2.153685 2.615058 4.006935 4.802116 19 C 4.212750 4.057339 5.221338 5.692569 5.139089 20 C 4.178161 4.514786 5.828597 6.557694 6.173313 21 H 3.263572 3.815933 5.178271 6.056859 5.832542 22 H 4.965308 5.272380 6.620958 7.286081 6.774111 23 H 4.629703 5.134960 6.387660 7.192429 6.922467 24 C 4.037683 3.760439 4.668774 5.111499 4.748650 25 H 4.450146 4.453670 5.327660 5.897493 5.692885 26 H 4.808426 4.234452 4.928037 5.083283 4.557107 27 H 3.083264 2.749846 3.619336 4.190528 4.036229 28 H 4.697631 4.282866 5.397531 5.658211 4.869307 29 Br 6.807051 6.621670 7.666466 7.935816 7.196573 6 7 8 9 10 6 C 0.000000 7 C 1.432257 0.000000 8 O 2.383999 1.302279 0.000000 9 C 1.505355 2.530791 2.844227 0.000000 10 H 2.164788 2.866684 2.885276 1.094604 0.000000 11 H 2.160121 2.815553 2.793189 1.094285 1.749817 12 H 2.153787 3.445558 3.917879 1.092029 1.768134 13 H 2.139642 3.426371 4.518097 2.712068 3.453698 14 H 3.412384 3.924968 5.227220 4.678835 5.339647 15 H 3.884052 3.426982 4.515986 5.389384 5.887435 16 H 4.170750 2.825069 2.809339 5.243836 5.542240 17 H 4.216758 2.871751 2.875356 5.304262 5.316507 18 H 4.604736 3.447493 3.917343 5.949870 6.244127 19 C 3.953459 3.220821 2.389253 3.983621 3.301386 20 C 4.964601 3.922414 2.854035 5.110424 4.573382 21 H 4.684814 3.441206 2.419999 5.079749 4.763403 22 H 5.471114 4.518520 3.294912 5.378546 4.832259 23 H 5.803854 4.740821 3.807332 6.029422 5.424362 24 C 3.866345 3.249996 2.979089 4.216643 3.561180 25 H 4.898287 4.181736 3.875123 5.306441 4.628498 26 H 3.792001 3.584003 3.514160 3.946617 3.167918 27 H 3.294025 2.520922 2.579115 4.018576 3.631667 28 H 3.583190 3.145134 2.276467 3.250193 2.495545 29 Br 6.064406 5.695197 4.889669 5.609398 4.603332 11 12 13 14 15 11 H 0.000000 12 H 1.772645 0.000000 13 H 3.507893 2.349195 0.000000 14 H 5.368808 4.686870 2.481177 0.000000 15 H 5.873848 5.870781 4.284473 2.479818 0.000000 16 H 5.185702 6.179624 5.868247 5.354151 3.492640 17 H 5.526401 6.252569 5.903054 5.357090 3.467612 18 H 6.177380 6.755862 5.867833 4.680298 2.342696 19 C 4.183550 4.964456 5.874987 6.713361 6.002673 20 C 5.082969 6.161190 7.016924 7.602574 6.469038 21 H 5.001482 6.162454 6.768568 7.100859 5.740396 22 H 5.157734 6.419383 7.560541 8.355164 7.313702 23 H 6.098341 7.052678 7.780415 8.194757 6.915899 24 C 4.746784 5.065302 5.482003 6.027124 5.358424 25 H 5.824031 6.139781 6.444371 6.755821 5.861169 26 H 4.645623 4.623066 5.109455 5.920950 5.691091 27 H 4.583070 4.874980 4.890095 5.108380 4.268667 28 H 3.350823 4.206555 5.480690 6.686711 6.301425 29 Br 5.819176 6.350848 7.689567 8.881989 8.460952 16 17 18 19 20 16 H 0.000000 17 H 1.748781 0.000000 18 H 1.771916 1.767667 0.000000 19 C 4.432693 3.582708 5.203773 0.000000 20 C 4.150628 3.425312 5.134793 1.486000 0.000000 21 H 3.115806 2.586169 4.212539 2.089497 1.093621 22 H 4.744123 4.325646 5.957261 2.145582 1.088318 23 H 4.713567 3.699686 5.455906 2.138768 1.090684 24 C 4.606954 3.344150 4.854876 1.483174 2.582212 25 H 5.061167 3.566676 5.139040 2.137126 2.767250 26 H 5.431816 4.247690 5.594321 2.143334 3.485513 27 H 3.788256 2.506799 3.847702 2.102892 2.977297 28 H 4.817745 4.271773 5.743292 1.071358 2.215506 29 Br 7.031728 6.062654 7.748615 2.638254 3.207122 21 22 23 24 25 21 H 0.000000 22 H 1.768782 0.000000 23 H 1.770457 1.780633 0.000000 24 C 2.934431 3.490608 2.786296 0.000000 25 H 3.194926 3.734428 2.526122 1.090543 0.000000 26 H 3.927992 4.253496 3.724640 1.088149 1.780816 27 H 2.919454 3.954999 3.284521 1.097156 1.766196 28 H 2.750813 2.450200 3.046677 2.212379 3.054777 29 Br 4.259370 3.241510 3.222879 3.207341 3.269068 26 27 28 29 26 H 0.000000 27 H 1.764982 0.000000 28 H 2.457029 2.742072 0.000000 29 Br 3.200252 4.266691 2.713126 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417165 2.487781 0.150893 2 6 0 -2.725651 1.025413 -0.042335 3 6 0 -3.842162 0.623544 -0.773009 4 6 0 -4.158834 -0.722902 -0.941640 5 6 0 -3.336583 -1.686879 -0.356337 6 6 0 -2.214065 -1.334247 0.385347 7 6 0 -1.877676 0.046020 0.567187 8 8 0 -0.837693 0.401933 1.265536 9 6 0 -1.341464 -2.386203 1.016259 10 1 0 -0.322777 -2.361828 0.616458 11 1 0 -1.248453 -2.233186 2.095793 12 1 0 -1.746060 -3.385846 0.844381 13 1 0 -3.576226 -2.739686 -0.479134 14 1 0 -5.029565 -1.016853 -1.516385 15 1 0 -4.478076 1.382679 -1.220401 16 1 0 -2.378835 2.750232 1.213017 17 1 0 -1.442877 2.760192 -0.264182 18 1 0 -3.173904 3.112400 -0.328535 19 6 0 1.289473 0.485980 0.180811 20 6 0 1.636928 1.763477 0.855697 21 1 0 0.697053 2.265793 1.101301 22 1 0 2.188608 1.599398 1.779365 23 1 0 2.211746 2.415612 0.196989 24 6 0 0.802742 0.474013 -1.220173 25 1 0 1.347498 1.190408 -1.836048 26 1 0 0.868283 -0.516300 -1.666326 27 1 0 -0.253470 0.770940 -1.219288 28 1 0 1.227836 -0.411916 0.762009 29 35 0 3.740500 -0.384385 -0.261129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0716761 0.2316720 0.2093348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.7205054896 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000188 -0.000013 -0.000042 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15390675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1797 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-13 for 1914 1887. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45998174 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006266 0.000000789 -0.000005044 2 6 0.000007258 -0.000007456 0.000000551 3 6 -0.000008406 -0.000002625 -0.000016454 4 6 -0.000006234 -0.000002717 0.000011550 5 6 0.000021782 -0.000001610 0.000004455 6 6 -0.000013836 0.000003456 -0.000022619 7 6 0.000001337 -0.000013601 0.000018190 8 8 0.000002321 0.000013957 0.000016696 9 6 0.000008155 0.000006309 -0.000010209 10 1 0.000005576 0.000002027 0.000006760 11 1 0.000002442 0.000000914 0.000010413 12 1 0.000003036 0.000005439 0.000008860 13 1 0.000004021 0.000002352 -0.000001032 14 1 0.000001508 -0.000001739 -0.000004207 15 1 -0.000003141 -0.000004536 -0.000005504 16 1 -0.000005799 -0.000003995 -0.000000157 17 1 -0.000004479 -0.000003275 -0.000002449 18 1 -0.000005515 -0.000006592 -0.000003306 19 6 0.000027840 -0.000014571 -0.000011698 20 6 -0.000021792 0.000021699 -0.000011085 21 1 -0.000002714 0.000003922 0.000017369 22 1 0.000000580 -0.000003396 0.000008136 23 1 -0.000002784 -0.000003362 0.000003770 24 6 -0.000003743 0.000001161 -0.000003538 25 1 0.000001468 -0.000001769 -0.000002476 26 1 0.000004086 0.000000508 -0.000000847 27 1 0.000001492 -0.000002443 -0.000000470 28 1 0.000004156 0.000001062 -0.000017805 29 35 -0.000012351 0.000010093 0.000012148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027840 RMS 0.000009061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015136 RMS 0.000004737 Search for a saddle point. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00811 0.00101 0.00189 0.00239 0.00859 Eigenvalues --- 0.01068 0.01420 0.01564 0.01676 0.01843 Eigenvalues --- 0.02059 0.02159 0.02171 0.02175 0.02183 Eigenvalues --- 0.02250 0.02361 0.02401 0.03354 0.03810 Eigenvalues --- 0.04404 0.04884 0.05146 0.05308 0.06829 Eigenvalues --- 0.07049 0.07062 0.07101 0.07129 0.07945 Eigenvalues --- 0.08895 0.09536 0.10947 0.11328 0.12539 Eigenvalues --- 0.15891 0.15970 0.15975 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17557 0.22075 0.23431 Eigenvalues --- 0.24785 0.24875 0.24941 0.24984 0.30164 Eigenvalues --- 0.31192 0.31656 0.31825 0.32362 0.33992 Eigenvalues --- 0.34189 0.34250 0.34265 0.34305 0.34396 Eigenvalues --- 0.34568 0.34573 0.34732 0.34750 0.35008 Eigenvalues --- 0.35027 0.35197 0.35201 0.35523 0.38691 Eigenvalues --- 0.39618 0.43876 0.45023 0.46568 0.46966 Eigenvalues --- 0.66416 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 -0.51886 0.42711 -0.24952 -0.24692 -0.23342 D60 D61 D62 D39 D42 1 0.21034 0.20416 0.20411 0.12665 0.11909 RFO step: Lambda0=2.992320541D-09 Lambda=-6.33221670D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085644 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84780 0.00000 0.00000 0.00002 0.00002 2.84782 R2 2.06876 0.00000 0.00000 -0.00001 -0.00001 2.06875 R3 2.06641 0.00000 0.00000 0.00001 0.00001 2.06642 R4 2.06375 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R5 2.63343 -0.00001 0.00000 -0.00002 -0.00002 2.63341 R6 2.70554 -0.00000 0.00000 -0.00001 -0.00001 2.70553 R7 2.63319 0.00001 0.00000 0.00003 0.00003 2.63322 R8 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63746 -0.00001 0.00000 -0.00003 -0.00003 2.63743 R10 2.04834 -0.00000 0.00000 -0.00000 -0.00000 2.04833 R11 2.62834 0.00001 0.00000 0.00003 0.00003 2.62838 R12 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R13 2.70657 -0.00001 0.00000 -0.00001 -0.00001 2.70656 R14 2.84471 -0.00000 0.00000 -0.00002 -0.00002 2.84469 R15 2.46095 0.00000 0.00000 0.00000 0.00000 2.46095 R16 4.51503 0.00000 0.00000 0.00019 0.00019 4.51522 R17 4.57313 0.00000 0.00000 0.00086 0.00086 4.57399 R18 4.30190 -0.00001 0.00000 -0.00041 -0.00041 4.30149 R19 2.06850 -0.00000 0.00000 -0.00003 -0.00003 2.06847 R20 2.06790 0.00000 0.00000 0.00002 0.00002 2.06792 R21 2.06364 0.00001 0.00000 0.00002 0.00002 2.06366 R22 2.80813 -0.00001 0.00000 -0.00000 -0.00000 2.80813 R23 2.80279 -0.00001 0.00000 -0.00001 -0.00001 2.80278 R24 2.02457 -0.00001 0.00000 -0.00001 -0.00001 2.02457 R25 4.98558 0.00001 0.00000 -0.00007 -0.00007 4.98551 R26 2.06664 -0.00000 0.00000 -0.00000 -0.00000 2.06664 R27 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R28 2.06109 -0.00000 0.00000 -0.00001 -0.00001 2.06109 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.07332 0.00000 0.00000 0.00001 0.00001 2.07333 R32 5.12706 0.00000 0.00000 0.00008 0.00008 5.12714 A1 1.94358 -0.00000 0.00000 0.00000 0.00000 1.94358 A2 1.95569 0.00000 0.00000 0.00000 0.00000 1.95569 A3 1.93572 0.00000 0.00000 -0.00000 -0.00000 1.93572 A4 1.85184 -0.00000 0.00000 0.00001 0.00001 1.85185 A5 1.88922 -0.00000 0.00000 0.00000 0.00000 1.88922 A6 1.88417 0.00000 0.00000 -0.00002 -0.00002 1.88415 A7 2.10723 0.00001 0.00000 0.00001 0.00001 2.10725 A8 2.08058 -0.00001 0.00000 -0.00001 -0.00001 2.08057 A9 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A10 2.12256 0.00000 0.00000 0.00001 0.00001 2.12257 A11 2.07519 -0.00000 0.00000 -0.00002 -0.00002 2.07517 A12 2.08544 0.00000 0.00000 0.00001 0.00001 2.08544 A13 2.07460 -0.00000 0.00000 -0.00001 -0.00001 2.07459 A14 2.10456 0.00000 0.00000 0.00002 0.00002 2.10458 A15 2.10403 -0.00000 0.00000 -0.00001 -0.00001 2.10402 A16 2.12233 -0.00000 0.00000 -0.00001 -0.00001 2.12232 A17 2.08500 0.00000 0.00000 0.00001 0.00001 2.08500 A18 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A19 2.09623 0.00000 0.00000 0.00001 0.00001 2.09624 A20 2.11081 -0.00001 0.00000 -0.00008 -0.00008 2.11073 A21 2.07612 0.00001 0.00000 0.00007 0.00007 2.07619 A22 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05564 A23 2.11102 -0.00002 0.00000 -0.00005 -0.00005 2.11098 A24 2.11650 0.00001 0.00000 0.00006 0.00006 2.11656 A25 2.06820 0.00001 0.00000 0.00015 0.00015 2.06834 A26 2.31932 0.00001 0.00000 -0.00070 -0.00070 2.31862 A27 2.10397 0.00001 0.00000 0.00066 0.00066 2.10463 A28 0.89882 -0.00001 0.00000 -0.00015 -0.00015 0.89868 A29 1.25024 -0.00001 0.00000 -0.00019 -0.00019 1.25005 A30 1.95069 0.00000 0.00000 0.00002 0.00002 1.95071 A31 1.94444 0.00000 0.00000 0.00007 0.00007 1.94451 A32 1.93795 0.00000 0.00000 -0.00002 -0.00002 1.93793 A33 1.85262 0.00000 0.00000 0.00004 0.00004 1.85266 A34 1.88357 -0.00000 0.00000 -0.00000 -0.00000 1.88357 A35 1.89101 -0.00000 0.00000 -0.00011 -0.00011 1.89090 A36 1.60302 0.00001 0.00000 0.00029 0.00029 1.60331 A37 1.70761 -0.00000 0.00000 -0.00010 -0.00010 1.70751 A38 2.67160 -0.00001 0.00000 -0.00017 -0.00017 2.67142 A39 2.10908 0.00000 0.00000 -0.00004 -0.00004 2.10904 A40 2.08010 -0.00000 0.00000 -0.00007 -0.00007 2.08003 A41 1.71375 -0.00000 0.00000 0.00004 0.00004 1.71379 A42 2.07920 0.00000 0.00000 0.00009 0.00009 2.07929 A43 1.71529 0.00001 0.00000 -0.00001 -0.00001 1.71528 A44 1.87121 -0.00001 0.00000 -0.00009 -0.00009 1.87112 A45 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A46 1.94224 0.00000 0.00000 0.00004 0.00004 1.94228 A47 1.89051 0.00000 0.00000 -0.00000 -0.00000 1.89050 A48 1.89013 0.00001 0.00000 0.00001 0.00001 1.89014 A49 1.91300 0.00000 0.00000 0.00005 0.00005 1.91304 A50 1.77881 0.00001 0.00000 0.00002 0.00002 1.77883 A51 1.94359 -0.00000 0.00000 -0.00003 -0.00003 1.94356 A52 1.95505 0.00000 0.00000 0.00002 0.00002 1.95507 A53 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88912 A54 1.91369 0.00000 0.00000 0.00001 0.00001 1.91370 A55 1.87922 0.00000 0.00000 -0.00002 -0.00002 1.87920 A56 1.88033 -0.00000 0.00000 0.00002 0.00002 1.88035 A57 2.73909 0.00001 0.00000 0.00027 0.00027 2.73936 D1 2.12276 0.00000 0.00000 0.00057 0.00057 2.12334 D2 -0.98782 -0.00000 0.00000 0.00041 0.00041 -0.98740 D3 -2.08927 0.00000 0.00000 0.00059 0.00059 -2.08868 D4 1.08334 -0.00000 0.00000 0.00043 0.00043 1.08377 D5 0.01765 0.00000 0.00000 0.00057 0.00057 0.01822 D6 -3.09293 0.00000 0.00000 0.00041 0.00041 -3.09252 D7 -3.11996 -0.00000 0.00000 -0.00021 -0.00021 -3.12017 D8 0.02188 -0.00000 0.00000 -0.00016 -0.00016 0.02172 D9 -0.00963 -0.00000 0.00000 -0.00005 -0.00005 -0.00968 D10 3.13221 0.00000 0.00000 -0.00000 -0.00000 3.13221 D11 3.12077 0.00000 0.00000 0.00024 0.00024 3.12101 D12 -0.01817 0.00000 0.00000 0.00025 0.00025 -0.01792 D13 0.00996 0.00000 0.00000 0.00008 0.00008 0.01004 D14 -3.12897 0.00000 0.00000 0.00009 0.00009 -3.12888 D15 0.00526 0.00000 0.00000 -0.00001 -0.00001 0.00525 D16 -3.13775 0.00000 0.00000 0.00004 0.00004 -3.13771 D17 -3.13658 -0.00000 0.00000 -0.00006 -0.00006 -3.13664 D18 0.00359 -0.00000 0.00000 -0.00001 -0.00001 0.00358 D19 -0.00154 0.00000 0.00000 0.00005 0.00005 -0.00149 D20 3.13835 0.00000 0.00000 0.00007 0.00007 3.13843 D21 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D22 -0.00181 -0.00000 0.00000 0.00002 0.00002 -0.00180 D23 0.00227 -0.00000 0.00000 -0.00002 -0.00002 0.00225 D24 3.13595 -0.00000 0.00000 -0.00010 -0.00010 3.13586 D25 -3.13763 -0.00000 0.00000 -0.00004 -0.00004 -3.13767 D26 -0.00394 -0.00000 0.00000 -0.00012 -0.00012 -0.00406 D27 -0.00638 0.00000 0.00000 -0.00005 -0.00005 -0.00642 D28 3.13255 0.00000 0.00000 -0.00005 -0.00005 3.13250 D29 -3.14022 0.00000 0.00000 0.00003 0.00003 -3.14019 D30 -0.00129 0.00000 0.00000 0.00002 0.00002 -0.00127 D31 2.05573 -0.00000 0.00000 0.00163 0.00163 2.05736 D32 -2.15806 0.00000 0.00000 0.00174 0.00174 -2.15632 D33 -0.04856 0.00000 0.00000 0.00163 0.00163 -0.04693 D34 -1.09368 -0.00000 0.00000 0.00155 0.00155 -1.09213 D35 0.97572 0.00000 0.00000 0.00166 0.00166 0.97738 D36 3.08521 0.00000 0.00000 0.00155 0.00155 3.08677 D37 -1.65656 0.00000 0.00000 0.00008 0.00008 -1.65648 D38 -0.56657 0.00000 0.00000 -0.00010 -0.00010 -0.56667 D39 -2.18622 -0.00000 0.00000 0.00000 0.00001 -2.18622 D40 1.48779 0.00000 0.00000 0.00009 0.00009 1.48787 D41 2.57777 0.00000 0.00000 -0.00009 -0.00009 2.57768 D42 0.95812 -0.00000 0.00000 0.00001 0.00001 0.95813 D43 2.40362 0.00000 0.00000 -0.00105 -0.00105 2.40257 D44 0.28339 -0.00000 0.00000 -0.00105 -0.00105 0.28234 D45 -1.92091 0.00000 0.00000 -0.00049 -0.00049 -1.92141 D46 0.24129 0.00000 0.00000 -0.00005 -0.00005 0.24124 D47 -1.87894 0.00000 0.00000 -0.00005 -0.00005 -1.87899 D48 2.19994 0.00000 0.00000 0.00051 0.00051 2.20045 D49 -2.00226 -0.00001 0.00000 -0.00052 -0.00052 -2.00279 D50 -0.33808 -0.00000 0.00000 0.00008 0.00008 -0.33800 D51 0.00480 -0.00000 0.00000 0.00016 0.00016 0.00496 D52 1.78733 0.00000 0.00000 -0.00161 -0.00161 1.78573 D53 -0.47369 -0.00000 0.00000 -0.00074 -0.00074 -0.47443 D54 -0.44806 0.00000 0.00000 0.00008 0.00008 -0.44798 D55 1.62328 -0.00001 0.00000 0.00002 0.00002 1.62330 D56 -2.51197 -0.00000 0.00000 0.00010 0.00010 -2.51187 D57 1.30188 0.00000 0.00000 0.00013 0.00013 1.30201 D58 -2.90996 -0.00000 0.00000 0.00006 0.00006 -2.90990 D59 -0.76204 0.00000 0.00000 0.00015 0.00015 -0.76188 D60 -1.65410 -0.00000 0.00000 0.00023 0.00023 -1.65387 D61 0.41724 -0.00001 0.00000 0.00017 0.00017 0.41741 D62 2.56517 -0.00000 0.00000 0.00026 0.00026 2.56543 D63 3.13091 0.00001 0.00000 0.00013 0.00013 3.13105 D64 -1.08093 0.00000 0.00000 0.00007 0.00007 -1.08086 D65 1.06699 0.00001 0.00000 0.00016 0.00016 1.06715 D66 2.39079 0.00001 0.00000 0.00076 0.00076 2.39155 D67 -1.74218 0.00001 0.00000 0.00077 0.00077 -1.74141 D68 0.32837 0.00001 0.00000 0.00080 0.00080 0.32917 D69 0.69962 -0.00000 0.00000 0.00050 0.00050 0.70011 D70 2.84983 -0.00000 0.00000 0.00050 0.00050 2.85034 D71 -1.36281 -0.00000 0.00000 0.00054 0.00054 -1.36227 D72 -2.62749 -0.00000 0.00000 0.00037 0.00037 -2.62712 D73 -0.47728 -0.00000 0.00000 0.00038 0.00038 -0.47689 D74 1.59327 -0.00000 0.00000 0.00041 0.00041 1.59368 D75 -1.12857 -0.00000 0.00000 0.00047 0.00047 -1.12811 D76 1.02165 -0.00000 0.00000 0.00047 0.00047 1.02212 D77 3.09219 -0.00000 0.00000 0.00051 0.00050 3.09270 D78 3.07708 0.00000 0.00000 0.00030 0.00030 3.07737 D79 0.45216 0.00000 0.00000 -0.00015 -0.00015 0.45200 D80 -1.66012 0.00001 0.00000 -0.00010 -0.00010 -1.66022 D81 2.54961 0.00000 0.00000 -0.00015 -0.00015 2.54945 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003901 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-3.016502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007921 0.000756 0.000377 2 6 0 -0.004977 0.001514 1.507373 3 6 0 1.194197 0.002989 2.217254 4 6 0 1.218435 -0.021711 3.610265 5 6 0 0.008250 -0.054926 4.304697 6 6 0 -1.213487 -0.062073 3.639980 7 6 0 -1.252653 -0.037850 2.208468 8 8 0 -2.383488 -0.054067 1.562807 9 6 0 -2.509869 -0.105447 4.403903 10 1 0 -3.118027 0.786353 4.222368 11 1 0 -3.123673 -0.959263 4.101037 12 1 0 -2.329373 -0.176018 5.478610 13 1 0 0.015886 -0.077379 5.391137 14 1 0 2.160916 -0.016522 4.145626 15 1 0 2.130580 0.024252 1.666289 16 1 0 -0.542999 -0.867777 -0.396854 17 1 0 -0.511267 0.880680 -0.409652 18 1 0 1.011336 -0.017079 -0.391349 19 6 0 -3.510874 2.018474 1.185204 20 6 0 -3.845289 1.637742 -0.211720 21 1 0 -3.092980 0.914542 -0.538861 22 1 0 -4.824614 1.168374 -0.282762 23 1 0 -3.803585 2.500286 -0.877949 24 6 0 -2.372183 2.923660 1.474699 25 1 0 -2.313956 3.733880 0.747076 26 1 0 -2.425351 3.337544 2.479656 27 1 0 -1.444383 2.342680 1.401158 28 1 0 -3.986498 1.503100 1.995125 29 35 0 -5.472922 3.735827 1.586771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506999 0.000000 3 C 2.521832 1.393539 0.000000 4 C 3.812577 2.432988 1.393441 0.000000 5 C 4.304710 2.797925 2.401509 1.395667 0.000000 6 C 3.834585 2.452050 2.797378 2.432438 1.390878 7 C 2.535057 1.431705 2.447206 2.841050 2.446291 8 O 2.843854 2.379805 3.637497 4.143305 3.638457 9 C 5.065774 3.830902 4.302708 3.812758 2.520579 10 H 5.302370 4.204551 4.819690 4.453374 3.238539 11 H 5.238793 4.168506 4.808177 4.469201 3.266227 12 H 5.952430 4.604895 4.804584 4.012662 2.618628 13 H 5.391379 3.884621 3.386504 2.149588 1.086699 14 H 4.678380 3.413473 2.157208 1.083932 2.158877 15 H 2.710904 2.141582 1.086659 2.147828 3.386997 16 H 1.094737 2.161299 3.257244 4.458193 4.803039 17 H 1.093502 2.168927 3.252627 4.468323 4.834288 18 H 1.092086 2.153691 2.615082 4.006973 4.802131 19 C 4.212562 4.057491 5.221590 5.692946 5.139500 20 C 4.177331 4.514478 5.828271 6.557641 6.173565 21 H 3.262418 3.815292 5.177546 6.056411 5.832457 22 H 4.964275 5.272101 6.620746 7.286316 6.774793 23 H 4.628841 5.134495 6.387064 7.192024 6.922356 24 C 4.038159 3.760807 4.669130 5.111594 4.748402 25 H 4.451019 4.454210 5.328049 5.897465 5.692482 26 H 4.808840 4.234695 4.928411 5.083310 4.556538 27 H 3.083864 2.750315 3.619706 4.190597 4.035988 28 H 4.697354 4.283126 5.398080 5.659068 4.870275 29 Br 6.806881 6.621919 7.666946 7.936490 7.197234 6 7 8 9 10 6 C 0.000000 7 C 1.432252 0.000000 8 O 2.384033 1.302279 0.000000 9 C 1.505346 2.530829 2.844370 0.000000 10 H 2.164781 2.866134 2.884289 1.094586 0.000000 11 H 2.160169 2.816298 2.794614 1.094296 1.749837 12 H 2.153775 3.445612 3.918076 1.092041 1.768128 13 H 2.139660 3.426388 4.518147 2.711984 3.454484 14 H 3.412381 3.924982 5.227233 4.678766 5.340200 15 H 3.884030 3.426963 4.515932 5.389352 5.887462 16 H 4.170700 2.824906 2.808877 5.243758 5.541131 17 H 4.216801 2.871916 2.875683 5.304448 5.315986 18 H 4.604723 3.447481 3.917259 5.949886 6.243679 19 C 3.953807 3.221041 2.389353 3.984103 3.301033 20 C 4.965012 3.922586 2.854475 5.111363 4.573283 21 H 4.684974 3.441174 2.420453 5.080484 4.763021 22 H 5.471942 4.518862 3.295388 5.380102 4.832658 23 H 5.803962 4.740819 3.807713 6.030050 5.424093 24 C 3.865957 3.249971 2.979052 4.216003 3.560063 25 H 4.897875 4.181863 3.875409 5.305770 4.627321 26 H 3.791090 3.583581 3.513601 3.945131 3.166295 27 H 3.293702 2.520999 2.579233 4.018092 3.630766 28 H 3.583979 3.145466 2.276250 3.251164 2.495712 29 Br 6.064858 5.695421 4.889629 5.609929 4.603401 11 12 13 14 15 11 H 0.000000 12 H 1.772595 0.000000 13 H 3.506979 2.348961 0.000000 14 H 5.368205 4.686681 2.481160 0.000000 15 H 5.873880 5.870696 4.284478 2.479857 0.000000 16 H 5.186451 6.179866 5.868383 5.354429 3.492892 17 H 5.527781 6.252499 5.902958 5.356873 3.467327 18 H 6.177988 6.755888 5.867854 4.680350 2.342710 19 C 4.185561 4.964381 5.875415 6.713755 6.002863 20 C 5.085768 6.161784 7.017287 7.602470 6.468483 21 H 5.004073 6.162985 6.768592 7.100332 5.739414 22 H 5.161176 6.420828 7.561446 8.355371 7.313175 23 H 6.100906 7.052783 7.780369 8.194260 6.915070 24 C 4.747576 5.063708 5.481569 6.027230 5.358931 25 H 5.824971 6.137993 6.443691 6.755748 5.861756 26 H 4.645329 4.620396 5.108626 5.921069 5.691746 27 H 4.583905 4.873671 4.889684 5.108436 4.269164 28 H 3.352993 4.207157 5.481778 6.687645 6.301886 29 Br 5.821028 6.350657 7.690302 8.882755 8.461403 16 17 18 19 20 16 H 0.000000 17 H 1.748791 0.000000 18 H 1.771912 1.767661 0.000000 19 C 4.431888 3.582706 5.203785 0.000000 20 C 4.149339 3.424619 5.133955 1.485997 0.000000 21 H 3.114359 2.585166 4.211305 2.089426 1.093621 22 H 4.742484 4.324792 5.956123 2.145578 1.088315 23 H 4.712400 3.698889 5.455031 2.138790 1.090680 24 C 4.606910 3.344780 4.855747 1.483168 2.582176 25 H 5.061631 3.567696 5.140357 2.137098 2.767321 26 H 5.431600 4.248293 5.595264 2.143342 3.485550 27 H 3.788452 2.507425 3.848649 2.102886 2.977022 28 H 4.816670 4.271719 5.743218 1.071354 2.215454 29 Br 7.030795 6.062638 7.748733 2.638217 3.207136 21 22 23 24 25 21 H 0.000000 22 H 1.768777 0.000000 23 H 1.770458 1.780656 0.000000 24 C 2.934369 3.490575 2.786235 0.000000 25 H 3.195180 3.734406 2.526154 1.090542 0.000000 26 H 3.927863 4.253553 3.724787 1.088148 1.780821 27 H 2.919096 3.954812 3.284052 1.097159 1.766187 28 H 2.750611 2.450153 3.046702 2.212429 3.054734 29 Br 4.259352 3.241492 3.223056 3.207297 3.268663 26 27 28 29 26 H 0.000000 27 H 1.764996 0.000000 28 H 2.457058 2.742269 0.000000 29 Br 3.200556 4.266665 2.713167 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416733 2.487851 0.151101 2 6 0 -2.725646 1.025556 -0.042066 3 6 0 -3.842364 0.623966 -0.772557 4 6 0 -4.159287 -0.722419 -0.941337 5 6 0 -3.337054 -1.686596 -0.356376 6 6 0 -2.214337 -1.334229 0.385166 7 6 0 -1.877721 0.045955 0.567181 8 8 0 -0.837608 0.401674 1.265434 9 6 0 -1.341888 -2.386481 1.015772 10 1 0 -0.322834 -2.361237 0.617009 11 1 0 -1.250038 -2.234725 2.095595 12 1 0 -1.745894 -3.386118 0.842394 13 1 0 -3.576834 -2.739355 -0.479337 14 1 0 -5.030159 -1.016163 -1.515972 15 1 0 -4.478221 1.383274 -1.219731 16 1 0 -2.377601 2.750182 1.213221 17 1 0 -1.442686 2.760122 -0.264651 18 1 0 -3.173685 3.112670 -0.327728 19 6 0 1.289630 0.485930 0.180642 20 6 0 1.636856 1.764071 0.854420 21 1 0 0.696836 2.266245 1.099758 22 1 0 2.188707 1.600897 1.778144 23 1 0 2.211339 2.415869 0.195095 24 6 0 0.802788 0.472731 -1.220286 25 1 0 1.347700 1.188395 -1.836872 26 1 0 0.868024 -0.518024 -1.665500 27 1 0 -0.253339 0.769973 -1.219608 28 1 0 1.228166 -0.411427 0.762682 29 35 0 3.740741 -0.384342 -0.260798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0718104 0.2316537 0.2093109 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.7081574458 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000030 0.000001 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15377088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1300 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 6.26D-14 for 1900 1886. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45998181 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004550 -0.000005332 -0.000001319 2 6 0.000010331 0.000003816 -0.000001614 3 6 -0.000003007 -0.000002018 -0.000011091 4 6 -0.000001668 -0.000002447 0.000000946 5 6 0.000011720 0.000000504 -0.000002651 6 6 -0.000006365 -0.000000547 -0.000010592 7 6 -0.000002080 -0.000015209 0.000008642 8 8 -0.000005795 0.000009303 0.000023697 9 6 0.000004130 0.000006127 0.000002956 10 1 0.000002831 0.000004153 0.000002008 11 1 -0.000000535 0.000002677 0.000005737 12 1 0.000003861 0.000002912 0.000001301 13 1 0.000003168 0.000001664 -0.000002750 14 1 0.000003230 -0.000002204 -0.000006237 15 1 -0.000000160 -0.000005028 -0.000004627 16 1 -0.000004208 -0.000004025 -0.000000143 17 1 -0.000003306 -0.000005303 -0.000000015 18 1 -0.000004028 -0.000004927 -0.000003190 19 6 0.000013807 -0.000002972 -0.000014908 20 6 -0.000013994 0.000013283 -0.000003614 21 1 -0.000003454 0.000000493 0.000012525 22 1 -0.000000436 -0.000002487 0.000006545 23 1 -0.000002875 -0.000001877 0.000002748 24 6 -0.000001255 -0.000000359 -0.000001273 25 1 0.000002449 -0.000001187 -0.000002436 26 1 0.000003822 0.000001224 -0.000001131 27 1 0.000000110 -0.000001249 -0.000000208 28 1 0.000007083 0.000005368 -0.000011176 29 35 -0.000008825 0.000005646 0.000011870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023697 RMS 0.000006386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012369 RMS 0.000003332 Search for a saddle point. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00855 0.00109 0.00186 0.00224 0.00853 Eigenvalues --- 0.01066 0.01421 0.01566 0.01677 0.01838 Eigenvalues --- 0.02060 0.02159 0.02171 0.02175 0.02183 Eigenvalues --- 0.02250 0.02356 0.02398 0.03353 0.03809 Eigenvalues --- 0.04403 0.04883 0.05140 0.05308 0.06829 Eigenvalues --- 0.07042 0.07062 0.07099 0.07129 0.07941 Eigenvalues --- 0.08893 0.09525 0.10946 0.11329 0.12520 Eigenvalues --- 0.15890 0.15969 0.15974 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17533 0.22075 0.23432 Eigenvalues --- 0.24792 0.24875 0.24934 0.24984 0.30162 Eigenvalues --- 0.31191 0.31656 0.31825 0.32361 0.33992 Eigenvalues --- 0.34189 0.34250 0.34264 0.34305 0.34396 Eigenvalues --- 0.34567 0.34573 0.34732 0.34750 0.35008 Eigenvalues --- 0.35027 0.35197 0.35201 0.35523 0.38689 Eigenvalues --- 0.39618 0.43875 0.45023 0.46562 0.46964 Eigenvalues --- 0.66415 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 -0.52276 0.42903 -0.24646 -0.24410 -0.23070 D60 D61 D62 D39 D42 1 0.21087 0.20521 0.20443 0.12701 0.11937 RFO step: Lambda0=3.339784525D-11 Lambda=-2.30300519D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037100 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84782 -0.00000 0.00000 -0.00001 -0.00001 2.84781 R2 2.06875 -0.00000 0.00000 0.00000 0.00000 2.06875 R3 2.06642 -0.00000 0.00000 -0.00001 -0.00001 2.06641 R4 2.06374 0.00000 0.00000 0.00000 0.00000 2.06375 R5 2.63341 -0.00001 0.00000 -0.00002 -0.00002 2.63339 R6 2.70553 0.00001 0.00000 0.00004 0.00004 2.70557 R7 2.63322 0.00000 0.00000 0.00001 0.00001 2.63323 R8 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R9 2.63743 -0.00000 0.00000 -0.00001 -0.00001 2.63742 R10 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R11 2.62838 0.00001 0.00000 0.00002 0.00002 2.62840 R12 2.05356 -0.00000 0.00000 -0.00000 -0.00000 2.05356 R13 2.70656 -0.00001 0.00000 -0.00004 -0.00004 2.70653 R14 2.84469 0.00000 0.00000 0.00001 0.00001 2.84470 R15 2.46095 0.00000 0.00000 0.00001 0.00001 2.46096 R16 4.51522 0.00001 0.00000 0.00007 0.00007 4.51529 R17 4.57399 0.00000 0.00000 0.00045 0.00045 4.57444 R18 4.30149 -0.00000 0.00000 -0.00022 -0.00022 4.30127 R19 2.06847 0.00000 0.00000 -0.00001 -0.00001 2.06846 R20 2.06792 0.00000 0.00000 0.00001 0.00001 2.06793 R21 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R22 2.80813 -0.00001 0.00000 -0.00002 -0.00002 2.80811 R23 2.80278 -0.00000 0.00000 -0.00001 -0.00001 2.80277 R24 2.02457 -0.00001 0.00000 -0.00001 -0.00001 2.02455 R25 4.98551 0.00001 0.00000 0.00021 0.00021 4.98572 R26 2.06664 -0.00000 0.00000 0.00000 0.00000 2.06665 R27 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05661 R28 2.06109 -0.00000 0.00000 -0.00001 -0.00001 2.06108 R29 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.07333 -0.00000 0.00000 -0.00000 -0.00000 2.07333 R32 5.12714 -0.00000 0.00000 0.00009 0.00009 5.12724 A1 1.94358 0.00000 0.00000 0.00002 0.00002 1.94360 A2 1.95569 -0.00000 0.00000 -0.00002 -0.00002 1.95567 A3 1.93572 -0.00000 0.00000 -0.00001 -0.00001 1.93572 A4 1.85185 0.00000 0.00000 0.00001 0.00001 1.85186 A5 1.88922 -0.00000 0.00000 -0.00001 -0.00001 1.88921 A6 1.88415 0.00000 0.00000 0.00001 0.00001 1.88416 A7 2.10725 -0.00000 0.00000 -0.00003 -0.00003 2.10722 A8 2.08057 0.00000 0.00000 0.00001 0.00001 2.08058 A9 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A10 2.12257 -0.00000 0.00000 -0.00001 -0.00001 2.12256 A11 2.07517 0.00000 0.00000 0.00001 0.00001 2.07518 A12 2.08544 -0.00000 0.00000 -0.00000 -0.00000 2.08544 A13 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07458 A14 2.10458 -0.00000 0.00000 -0.00001 -0.00001 2.10457 A15 2.10402 0.00000 0.00000 0.00001 0.00001 2.10403 A16 2.12232 0.00000 0.00000 0.00001 0.00001 2.12234 A17 2.08500 0.00000 0.00000 0.00000 0.00000 2.08501 A18 2.07586 -0.00000 0.00000 -0.00002 -0.00002 2.07584 A19 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09623 A20 2.11073 0.00000 0.00000 -0.00001 -0.00001 2.11072 A21 2.07619 0.00000 0.00000 0.00001 0.00001 2.07620 A22 2.05564 -0.00000 0.00000 -0.00000 -0.00000 2.05564 A23 2.11098 0.00001 0.00000 0.00005 0.00005 2.11102 A24 2.11656 -0.00001 0.00000 -0.00004 -0.00004 2.11652 A25 2.06834 0.00001 0.00000 0.00015 0.00015 2.06849 A26 2.31862 0.00001 0.00000 -0.00025 -0.00025 2.31837 A27 2.10463 0.00001 0.00000 0.00035 0.00035 2.10498 A28 0.89868 -0.00001 0.00000 -0.00009 -0.00009 0.89859 A29 1.25005 -0.00001 0.00000 -0.00011 -0.00011 1.24994 A30 1.95071 0.00000 0.00000 0.00001 0.00001 1.95072 A31 1.94451 0.00000 0.00000 0.00003 0.00003 1.94455 A32 1.93793 0.00000 0.00000 -0.00001 -0.00001 1.93792 A33 1.85266 -0.00000 0.00000 -0.00000 -0.00000 1.85266 A34 1.88357 0.00000 0.00000 0.00002 0.00002 1.88358 A35 1.89090 -0.00000 0.00000 -0.00005 -0.00005 1.89084 A36 1.60331 0.00000 0.00000 0.00017 0.00017 1.60347 A37 1.70751 -0.00000 0.00000 -0.00003 -0.00003 1.70748 A38 2.67142 -0.00001 0.00000 -0.00017 -0.00017 2.67126 A39 2.10904 0.00000 0.00000 0.00001 0.00001 2.10905 A40 2.08003 -0.00000 0.00000 -0.00004 -0.00004 2.07999 A41 1.71379 -0.00000 0.00000 0.00004 0.00004 1.71383 A42 2.07929 0.00000 0.00000 0.00003 0.00003 2.07933 A43 1.71528 0.00000 0.00000 0.00001 0.00001 1.71529 A44 1.87112 -0.00001 0.00000 -0.00009 -0.00009 1.87103 A45 1.95451 0.00000 0.00000 0.00001 0.00001 1.95452 A46 1.94228 0.00000 0.00000 0.00004 0.00004 1.94232 A47 1.89050 -0.00000 0.00000 -0.00002 -0.00002 1.89049 A48 1.89014 0.00000 0.00000 0.00001 0.00001 1.89015 A49 1.91304 0.00000 0.00000 0.00004 0.00004 1.91308 A50 1.77883 0.00001 0.00000 0.00001 0.00001 1.77884 A51 1.94356 0.00000 0.00000 -0.00001 -0.00001 1.94355 A52 1.95507 -0.00000 0.00000 0.00001 0.00001 1.95508 A53 1.88912 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A54 1.91370 0.00000 0.00000 0.00001 0.00001 1.91371 A55 1.87920 0.00000 0.00000 -0.00001 -0.00001 1.87919 A56 1.88035 -0.00000 0.00000 0.00000 0.00000 1.88035 A57 2.73936 0.00001 0.00000 0.00022 0.00022 2.73958 D1 2.12334 -0.00000 0.00000 -0.00023 -0.00023 2.12311 D2 -0.98740 -0.00000 0.00000 -0.00016 -0.00016 -0.98756 D3 -2.08868 -0.00000 0.00000 -0.00021 -0.00021 -2.08889 D4 1.08377 0.00000 0.00000 -0.00014 -0.00014 1.08363 D5 0.01822 -0.00000 0.00000 -0.00022 -0.00022 0.01800 D6 -3.09252 -0.00000 0.00000 -0.00015 -0.00015 -3.09267 D7 -3.12017 0.00000 0.00000 0.00007 0.00007 -3.12010 D8 0.02172 0.00000 0.00000 0.00002 0.00002 0.02174 D9 -0.00968 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D10 3.13221 -0.00000 0.00000 -0.00005 -0.00005 3.13216 D11 3.12101 -0.00000 0.00000 -0.00002 -0.00002 3.12098 D12 -0.01792 -0.00000 0.00000 -0.00001 -0.00001 -0.01794 D13 0.01004 -0.00000 0.00000 0.00005 0.00005 0.01009 D14 -3.12888 -0.00000 0.00000 0.00006 0.00006 -3.12883 D15 0.00525 -0.00000 0.00000 -0.00003 -0.00003 0.00522 D16 -3.13771 -0.00000 0.00000 -0.00002 -0.00002 -3.13773 D17 -3.13664 0.00000 0.00000 0.00002 0.00002 -3.13663 D18 0.00358 0.00000 0.00000 0.00003 0.00003 0.00361 D19 -0.00149 0.00000 0.00000 0.00002 0.00002 -0.00147 D20 3.13843 0.00000 0.00000 0.00004 0.00004 3.13846 D21 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D22 -0.00180 0.00000 0.00000 0.00002 0.00002 -0.00177 D23 0.00225 0.00000 0.00000 0.00002 0.00002 0.00228 D24 3.13586 0.00000 0.00000 -0.00002 -0.00002 3.13584 D25 -3.13767 0.00000 0.00000 0.00001 0.00001 -3.13766 D26 -0.00406 0.00000 0.00000 -0.00003 -0.00003 -0.00410 D27 -0.00642 -0.00000 0.00000 -0.00006 -0.00006 -0.00648 D28 3.13250 0.00000 0.00000 -0.00007 -0.00007 3.13243 D29 -3.14019 -0.00000 0.00000 -0.00001 -0.00001 -3.14020 D30 -0.00127 -0.00000 0.00000 -0.00002 -0.00002 -0.00129 D31 2.05736 -0.00000 0.00000 0.00075 0.00075 2.05810 D32 -2.15632 0.00000 0.00000 0.00077 0.00077 -2.15555 D33 -0.04693 -0.00000 0.00000 0.00073 0.00073 -0.04620 D34 -1.09213 0.00000 0.00000 0.00070 0.00070 -1.09143 D35 0.97738 0.00000 0.00000 0.00073 0.00073 0.97811 D36 3.08677 -0.00000 0.00000 0.00068 0.00068 3.08745 D37 -1.65648 0.00000 0.00000 -0.00001 -0.00001 -1.65648 D38 -0.56667 0.00000 0.00000 -0.00005 -0.00005 -0.56672 D39 -2.18622 0.00000 0.00000 -0.00006 -0.00006 -2.18628 D40 1.48787 0.00000 0.00000 0.00000 0.00000 1.48788 D41 2.57768 0.00000 0.00000 -0.00004 -0.00004 2.57764 D42 0.95813 -0.00000 0.00000 -0.00005 -0.00005 0.95808 D43 2.40257 0.00000 0.00000 -0.00042 -0.00042 2.40215 D44 0.28234 -0.00000 0.00000 -0.00045 -0.00045 0.28189 D45 -1.92141 0.00000 0.00000 -0.00011 -0.00011 -1.92152 D46 0.24124 0.00000 0.00000 0.00001 0.00001 0.24125 D47 -1.87899 -0.00000 0.00000 -0.00002 -0.00002 -1.87902 D48 2.20045 0.00000 0.00000 0.00031 0.00031 2.20076 D49 -2.00279 -0.00001 0.00000 -0.00034 -0.00034 -2.00312 D50 -0.33800 -0.00000 0.00000 -0.00001 -0.00001 -0.33801 D51 0.00496 -0.00000 0.00000 0.00003 0.00003 0.00499 D52 1.78573 0.00000 0.00000 -0.00065 -0.00065 1.78508 D53 -0.47443 -0.00000 0.00000 -0.00032 -0.00032 -0.47475 D54 -0.44798 -0.00000 0.00000 -0.00001 -0.00001 -0.44799 D55 1.62330 -0.00000 0.00000 -0.00008 -0.00008 1.62322 D56 -2.51187 -0.00000 0.00000 0.00000 0.00000 -2.51187 D57 1.30201 0.00000 0.00000 0.00005 0.00005 1.30206 D58 -2.90990 -0.00000 0.00000 -0.00002 -0.00002 -2.90992 D59 -0.76188 0.00000 0.00000 0.00007 0.00007 -0.76182 D60 -1.65387 0.00000 0.00000 0.00004 0.00004 -1.65382 D61 0.41741 -0.00000 0.00000 -0.00003 -0.00003 0.41738 D62 2.56543 -0.00000 0.00000 0.00006 0.00006 2.56549 D63 3.13105 0.00001 0.00000 0.00008 0.00008 3.13113 D64 -1.08086 0.00000 0.00000 0.00001 0.00001 -1.08085 D65 1.06715 0.00001 0.00000 0.00010 0.00010 1.06726 D66 2.39155 0.00000 0.00000 0.00045 0.00045 2.39200 D67 -1.74141 0.00000 0.00000 0.00046 0.00046 -1.74095 D68 0.32917 0.00000 0.00000 0.00047 0.00047 0.32964 D69 0.70011 -0.00000 0.00000 0.00027 0.00027 0.70038 D70 2.85034 -0.00000 0.00000 0.00028 0.00028 2.85062 D71 -1.36227 -0.00000 0.00000 0.00029 0.00029 -1.36198 D72 -2.62712 -0.00000 0.00000 0.00027 0.00027 -2.62685 D73 -0.47689 -0.00000 0.00000 0.00028 0.00028 -0.47661 D74 1.59368 -0.00000 0.00000 0.00029 0.00029 1.59397 D75 -1.12811 -0.00000 0.00000 0.00022 0.00022 -1.12789 D76 1.02212 -0.00000 0.00000 0.00023 0.00023 1.02235 D77 3.09270 -0.00000 0.00000 0.00024 0.00024 3.09294 D78 3.07737 0.00000 0.00000 0.00015 0.00015 3.07753 D79 0.45200 0.00000 0.00000 -0.00003 -0.00003 0.45198 D80 -1.66022 0.00000 0.00000 0.00002 0.00002 -1.66019 D81 2.54945 0.00000 0.00000 -0.00003 -0.00003 2.54943 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001914 0.001800 NO RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.149836D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007900 0.000523 0.000355 2 6 0 -0.004932 0.001400 1.507346 3 6 0 1.194265 0.002763 2.217172 4 6 0 1.218544 -0.021912 3.610186 5 6 0 0.008380 -0.054947 4.304652 6 6 0 -1.213395 -0.061966 3.639982 7 6 0 -1.252607 -0.037824 2.208490 8 8 0 -2.383495 -0.054000 1.562912 9 6 0 -2.509748 -0.105174 4.403973 10 1 0 -3.118149 0.786340 4.221869 11 1 0 -3.123354 -0.959363 4.101734 12 1 0 -2.329195 -0.175005 5.478719 13 1 0 0.016039 -0.077344 5.391091 14 1 0 2.161047 -0.016830 4.145509 15 1 0 2.130635 0.023870 1.666178 16 1 0 -0.542905 -0.868081 -0.396819 17 1 0 -0.511320 0.880382 -0.409709 18 1 0 1.011355 -0.017256 -0.391382 19 6 0 -3.511036 2.018461 1.185092 20 6 0 -3.845095 1.637994 -0.211981 21 1 0 -3.092608 0.914929 -0.539011 22 1 0 -4.824333 1.168499 -0.283342 23 1 0 -3.803301 2.500651 -0.878052 24 6 0 -2.372530 2.923725 1.475040 25 1 0 -2.314412 3.734265 0.747765 26 1 0 -2.425814 3.337164 2.480174 27 1 0 -1.444622 2.342946 1.401281 28 1 0 -3.986792 1.502834 1.994765 29 35 0 -5.473490 3.735498 1.586746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506994 0.000000 3 C 2.521802 1.393530 0.000000 4 C 3.812552 2.432977 1.393445 0.000000 5 C 4.304685 2.797905 2.401505 1.395661 0.000000 6 C 3.834581 2.452048 2.797393 2.432452 1.390888 7 C 2.535079 1.431725 2.447224 2.841055 2.446278 8 O 2.843943 2.379858 3.637533 4.143314 3.638434 9 C 5.065794 3.830915 4.302727 3.812767 2.520586 10 H 5.302107 4.204390 4.819722 4.453575 3.238796 11 H 5.239155 4.168750 4.808232 4.469062 3.266022 12 H 5.952452 4.604902 4.804587 4.012643 2.618607 13 H 5.391351 3.884600 3.386502 2.149584 1.086697 14 H 4.678348 3.413459 2.157206 1.083932 2.158879 15 H 2.710875 2.141583 1.086660 2.147831 3.386994 16 H 1.094738 2.161308 3.257157 4.458115 4.803012 17 H 1.093497 2.168902 3.252651 4.468347 4.834265 18 H 1.092087 2.153683 2.615035 4.006931 4.802094 19 C 4.212794 4.057727 5.221885 5.693253 5.139743 20 C 4.177375 4.514574 5.828371 6.557796 6.173757 21 H 3.262280 3.815214 5.177438 6.056364 5.832483 22 H 4.964139 5.272126 6.620803 7.286494 6.775073 23 H 4.628963 5.134587 6.387137 7.192116 6.922456 24 C 4.038722 3.761190 4.669561 5.111892 4.748465 25 H 4.451904 4.454767 5.328609 5.897804 5.692533 26 H 4.809260 4.234902 4.928730 5.083470 4.556362 27 H 3.084430 2.750781 3.620202 4.190975 4.036170 28 H 4.697466 4.283351 5.398428 5.659501 4.870693 29 Br 6.807301 6.622305 7.667444 7.936986 7.197595 6 7 8 9 10 6 C 0.000000 7 C 1.432233 0.000000 8 O 2.383992 1.302283 0.000000 9 C 1.505350 2.530827 2.844325 0.000000 10 H 2.164787 2.865866 2.883737 1.094583 0.000000 11 H 2.160203 2.816612 2.795119 1.094303 1.749840 12 H 2.153773 3.445614 3.918052 1.092041 1.768136 13 H 2.139655 3.426364 4.518103 2.711969 3.454876 14 H 3.412398 3.924987 5.227242 4.678775 5.340490 15 H 3.884046 3.426987 4.515983 5.389372 5.887500 16 H 4.170748 2.825002 2.809101 5.243863 5.540873 17 H 4.216744 2.871859 2.875646 5.304391 5.315629 18 H 4.604716 3.447504 3.917349 5.949901 6.243449 19 C 3.953962 3.221203 2.389391 3.984168 3.300681 20 C 4.965211 3.922759 2.854709 5.111635 4.573050 21 H 4.685056 3.441236 2.420691 5.080692 4.762685 22 H 5.472238 4.519034 3.295580 5.380564 4.832601 23 H 5.804072 4.740953 3.807938 6.030207 5.423789 24 C 3.865866 3.250069 2.979042 4.215651 3.559415 25 H 4.897809 4.182082 3.875589 5.305404 4.626625 26 H 3.790673 3.583403 3.513283 3.944331 3.165365 27 H 3.293760 2.521215 2.579333 4.017953 3.630349 28 H 3.584281 3.145643 2.276134 3.251405 2.495575 29 Br 6.065057 5.695645 4.889676 5.609929 4.603155 11 12 13 14 15 11 H 0.000000 12 H 1.772566 0.000000 13 H 3.506591 2.348902 0.000000 14 H 5.367977 4.686656 2.481168 0.000000 15 H 5.873933 5.870699 4.284476 2.479852 0.000000 16 H 5.186909 6.180059 5.868354 5.354318 3.492756 17 H 5.528155 6.252366 5.902933 5.356916 3.467398 18 H 6.178307 6.755904 5.867815 4.680296 2.342655 19 C 4.186232 4.964198 5.875634 6.714090 6.003190 20 C 5.086778 6.161897 7.017488 7.602625 6.468557 21 H 5.005041 6.163102 6.768633 7.100268 5.739261 22 H 5.162366 6.421219 7.561779 8.355553 7.313165 23 H 6.101827 7.052705 7.780460 8.194347 6.915139 24 C 4.747804 5.062949 5.481526 6.027569 5.359495 25 H 5.825260 6.137144 6.443589 6.756117 5.862504 26 H 4.645016 4.619084 5.108322 5.921311 5.692253 27 H 4.584303 4.873196 4.889777 5.108834 4.269748 28 H 3.353693 4.207220 5.482212 6.688124 6.302239 29 Br 5.821514 6.350281 7.690626 8.883321 8.461986 16 17 18 19 20 16 H 0.000000 17 H 1.748796 0.000000 18 H 1.771907 1.767662 0.000000 19 C 4.432197 3.582863 5.203982 0.000000 20 C 4.149583 3.424489 5.133921 1.485989 0.000000 21 H 3.114535 2.584755 4.211089 2.089354 1.093622 22 H 4.742485 4.324472 5.955916 2.145573 1.088313 23 H 4.712762 3.698885 5.455054 2.138806 1.090676 24 C 4.607513 3.345389 4.856292 1.483162 2.582168 25 H 5.062598 3.568688 5.141234 2.137089 2.767391 26 H 5.431991 4.248822 5.595721 2.143343 3.485575 27 H 3.789057 2.507953 3.849158 2.102877 2.976884 28 H 4.816770 4.271749 5.743330 1.071347 2.215417 29 Br 7.031226 6.063056 7.749152 2.638327 3.207275 21 22 23 24 25 21 H 0.000000 22 H 1.768767 0.000000 23 H 1.770465 1.780678 0.000000 24 C 2.934311 3.490568 2.786241 0.000000 25 H 3.195316 3.734440 2.526237 1.090542 0.000000 26 H 3.927763 4.253589 3.724903 1.088148 1.780826 27 H 2.918874 3.954709 3.283838 1.097159 1.766179 28 H 2.750494 2.450107 3.046701 2.212440 3.054694 29 Br 4.259467 3.241623 3.223292 3.207399 3.268588 26 27 28 29 26 H 0.000000 27 H 1.764998 0.000000 28 H 2.457039 2.742378 0.000000 29 Br 3.200814 4.266775 2.713216 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417008 2.487836 0.151174 2 6 0 -2.725844 1.025533 -0.042009 3 6 0 -3.842667 0.623929 -0.772316 4 6 0 -4.159580 -0.722467 -0.941050 5 6 0 -3.337201 -1.686618 -0.356262 6 6 0 -2.214353 -1.334234 0.385094 7 6 0 -1.877780 0.045940 0.567106 8 8 0 -0.837581 0.401632 1.265253 9 6 0 -1.341776 -2.386487 1.015531 10 1 0 -0.322594 -2.360735 0.617138 11 1 0 -1.250350 -2.235233 2.095467 12 1 0 -1.745410 -3.386173 0.841576 13 1 0 -3.576946 -2.739384 -0.479211 14 1 0 -5.030550 -1.016225 -1.515528 15 1 0 -4.478647 1.383222 -1.219345 16 1 0 -2.377923 2.750184 1.213293 17 1 0 -1.442968 2.760133 -0.264559 18 1 0 -3.173979 3.112617 -0.327679 19 6 0 1.289705 0.486075 0.180489 20 6 0 1.636824 1.764488 0.853787 21 1 0 0.696712 2.266581 1.098942 22 1 0 2.188667 1.601710 1.777583 23 1 0 2.211199 2.416140 0.194228 24 6 0 0.802870 0.472305 -1.220429 25 1 0 1.347910 1.187590 -1.837341 26 1 0 0.867921 -0.518667 -1.665185 27 1 0 -0.253200 0.769750 -1.219892 28 1 0 1.228328 -0.411044 0.762894 29 35 0 3.740952 -0.384324 -0.260603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0718864 0.2316341 0.2092891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6880740306 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000001 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15417867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1447 983. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-14 for 1930 1889. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45998180 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0017 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004966 -0.000002145 -0.000002040 2 6 -0.000002031 -0.000001551 -0.000002482 3 6 -0.000002834 -0.000005130 -0.000005558 4 6 -0.000000333 -0.000001106 -0.000000041 5 6 0.000005135 0.000002225 -0.000000953 6 6 0.000002374 -0.000001431 0.000001026 7 6 -0.000001530 -0.000010692 0.000000785 8 8 0.000000528 0.000007334 0.000011668 9 6 0.000004058 0.000005552 0.000004750 10 1 0.000004880 0.000003184 0.000001707 11 1 0.000000427 0.000004193 0.000003242 12 1 0.000004887 0.000002845 0.000001927 13 1 0.000004463 0.000001462 -0.000001067 14 1 0.000002587 -0.000001714 -0.000005141 15 1 -0.000001802 -0.000003901 -0.000004802 16 1 -0.000005744 -0.000003856 0.000000317 17 1 -0.000004464 -0.000003422 -0.000003115 18 1 -0.000005136 -0.000004911 -0.000003356 19 6 0.000009692 -0.000000423 -0.000012719 20 6 -0.000007607 0.000007496 0.000002697 21 1 -0.000003527 -0.000000835 0.000006974 22 1 -0.000001869 -0.000000677 0.000005738 23 1 -0.000002645 -0.000001004 0.000002018 24 6 -0.000001704 0.000000336 -0.000001114 25 1 0.000002734 -0.000001059 -0.000002692 26 1 0.000003060 0.000001764 -0.000001418 27 1 0.000001144 -0.000002368 -0.000000874 28 1 0.000006225 0.000006361 -0.000006077 29 35 -0.000005999 0.000003476 0.000010599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012719 RMS 0.000004408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009276 RMS 0.000002274 Search for a saddle point. Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00885 0.00125 0.00175 0.00225 0.00831 Eigenvalues --- 0.01063 0.01424 0.01568 0.01675 0.01836 Eigenvalues --- 0.02062 0.02159 0.02172 0.02175 0.02183 Eigenvalues --- 0.02249 0.02346 0.02401 0.03350 0.03805 Eigenvalues --- 0.04401 0.04881 0.05125 0.05308 0.06801 Eigenvalues --- 0.07034 0.07062 0.07096 0.07129 0.07926 Eigenvalues --- 0.08878 0.09466 0.10938 0.11328 0.12435 Eigenvalues --- 0.15889 0.15970 0.15973 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17461 0.22075 0.23433 Eigenvalues --- 0.24807 0.24874 0.24928 0.24985 0.30143 Eigenvalues --- 0.31187 0.31656 0.31826 0.32354 0.33992 Eigenvalues --- 0.34186 0.34250 0.34264 0.34305 0.34396 Eigenvalues --- 0.34566 0.34573 0.34731 0.34750 0.35008 Eigenvalues --- 0.35027 0.35197 0.35201 0.35523 0.38688 Eigenvalues --- 0.39611 0.43868 0.45022 0.46548 0.46962 Eigenvalues --- 0.66414 Eigenvectors required to have negative eigenvalues: R25 R16 D74 D72 D73 1 -0.53154 0.42822 -0.24460 -0.24238 -0.22952 D60 D61 D62 D39 D42 1 0.21106 0.20773 0.20432 0.12802 0.12018 RFO step: Lambda0=1.338516156D-10 Lambda=-1.22487236D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024084 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84781 0.00000 0.00000 0.00001 0.00001 2.84781 R2 2.06875 0.00000 0.00000 0.00000 0.00000 2.06876 R3 2.06641 0.00000 0.00000 0.00000 0.00000 2.06641 R4 2.06375 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R5 2.63339 -0.00000 0.00000 -0.00001 -0.00001 2.63338 R6 2.70557 -0.00000 0.00000 -0.00001 -0.00001 2.70556 R7 2.63323 0.00000 0.00000 0.00001 0.00001 2.63324 R8 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63742 -0.00000 0.00000 -0.00001 -0.00001 2.63741 R10 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R11 2.62840 0.00000 0.00000 0.00001 0.00001 2.62840 R12 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R13 2.70653 0.00000 0.00000 0.00000 0.00000 2.70653 R14 2.84470 -0.00000 0.00000 -0.00001 -0.00001 2.84469 R15 2.46096 -0.00000 0.00000 -0.00000 -0.00000 2.46095 R16 4.51529 0.00000 0.00000 0.00012 0.00012 4.51541 R17 4.57444 0.00000 0.00000 0.00033 0.00033 4.57477 R18 4.30127 -0.00000 0.00000 -0.00016 -0.00016 4.30111 R19 2.06846 -0.00000 0.00000 -0.00001 -0.00001 2.06845 R20 2.06793 0.00000 0.00000 0.00001 0.00001 2.06794 R21 2.06366 -0.00000 0.00000 0.00000 0.00000 2.06366 R22 2.80811 -0.00001 0.00000 -0.00003 -0.00003 2.80809 R23 2.80277 -0.00000 0.00000 -0.00002 -0.00002 2.80275 R24 2.02455 -0.00000 0.00000 -0.00001 -0.00001 2.02455 R25 4.98572 0.00001 0.00000 0.00016 0.00016 4.98587 R26 2.06665 -0.00000 0.00000 0.00000 0.00000 2.06665 R27 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 R28 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 R29 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.07333 0.00000 0.00000 0.00001 0.00001 2.07333 R32 5.12724 -0.00000 0.00000 0.00003 0.00003 5.12727 A1 1.94360 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A2 1.95567 0.00000 0.00000 0.00001 0.00001 1.95568 A3 1.93572 0.00000 0.00000 0.00000 0.00000 1.93572 A4 1.85186 -0.00000 0.00000 -0.00000 -0.00000 1.85186 A5 1.88921 0.00000 0.00000 -0.00001 -0.00001 1.88920 A6 1.88416 -0.00000 0.00000 -0.00000 -0.00000 1.88416 A7 2.10722 0.00000 0.00000 0.00002 0.00002 2.10724 A8 2.08058 -0.00000 0.00000 -0.00001 -0.00001 2.08057 A9 2.09497 -0.00000 0.00000 -0.00001 -0.00001 2.09496 A10 2.12256 0.00000 0.00000 0.00001 0.00001 2.12257 A11 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A12 2.08544 -0.00000 0.00000 -0.00001 -0.00001 2.08544 A13 2.07458 0.00000 0.00000 -0.00000 -0.00000 2.07458 A14 2.10457 -0.00000 0.00000 -0.00000 -0.00000 2.10457 A15 2.10403 -0.00000 0.00000 0.00000 0.00000 2.10403 A16 2.12234 -0.00000 0.00000 -0.00001 -0.00001 2.12233 A17 2.08501 0.00000 0.00000 0.00001 0.00001 2.08501 A18 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A19 2.09623 0.00000 0.00000 0.00001 0.00001 2.09624 A20 2.11072 -0.00000 0.00000 -0.00001 -0.00001 2.11071 A21 2.07620 0.00000 0.00000 0.00001 0.00001 2.07621 A22 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 A23 2.11102 -0.00001 0.00000 -0.00003 -0.00003 2.11099 A24 2.11652 0.00001 0.00000 0.00003 0.00003 2.11655 A25 2.06849 0.00001 0.00000 0.00014 0.00014 2.06863 A26 2.31837 0.00000 0.00000 -0.00017 -0.00017 2.31820 A27 2.10498 0.00001 0.00000 0.00026 0.00026 2.10524 A28 0.89859 -0.00000 0.00000 -0.00008 -0.00008 0.89851 A29 1.24994 -0.00000 0.00000 -0.00008 -0.00008 1.24986 A30 1.95072 -0.00000 0.00000 -0.00001 -0.00001 1.95070 A31 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A32 1.93792 0.00000 0.00000 0.00000 0.00000 1.93792 A33 1.85266 -0.00000 0.00000 -0.00001 -0.00001 1.85265 A34 1.88358 0.00000 0.00000 0.00003 0.00003 1.88361 A35 1.89084 0.00000 0.00000 -0.00002 -0.00002 1.89082 A36 1.60347 0.00000 0.00000 0.00011 0.00011 1.60358 A37 1.70748 -0.00000 0.00000 -0.00002 -0.00002 1.70746 A38 2.67126 -0.00001 0.00000 -0.00017 -0.00017 2.67109 A39 2.10905 0.00000 0.00000 0.00000 0.00000 2.10905 A40 2.07999 -0.00000 0.00000 -0.00002 -0.00002 2.07997 A41 1.71383 0.00000 0.00000 0.00006 0.00006 1.71388 A42 2.07933 0.00000 0.00000 0.00001 0.00001 2.07934 A43 1.71529 0.00000 0.00000 0.00003 0.00003 1.71532 A44 1.87103 -0.00000 0.00000 -0.00008 -0.00008 1.87095 A45 1.95452 0.00000 0.00000 0.00001 0.00001 1.95453 A46 1.94232 0.00000 0.00000 0.00003 0.00003 1.94235 A47 1.89049 -0.00000 0.00000 -0.00001 -0.00001 1.89048 A48 1.89015 0.00000 0.00000 0.00001 0.00001 1.89016 A49 1.91308 0.00000 0.00000 0.00004 0.00004 1.91312 A50 1.77884 0.00000 0.00000 0.00002 0.00002 1.77887 A51 1.94355 0.00000 0.00000 0.00001 0.00001 1.94356 A52 1.95508 -0.00000 0.00000 0.00001 0.00001 1.95509 A53 1.88911 -0.00000 0.00000 -0.00002 -0.00002 1.88909 A54 1.91371 0.00000 0.00000 0.00001 0.00001 1.91372 A55 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A56 1.88035 0.00000 0.00000 0.00001 0.00001 1.88036 A57 2.73958 0.00001 0.00000 0.00021 0.00021 2.73980 D1 2.12311 -0.00000 0.00000 -0.00009 -0.00009 2.12302 D2 -0.98756 -0.00000 0.00000 -0.00012 -0.00012 -0.98768 D3 -2.08889 -0.00000 0.00000 -0.00008 -0.00008 -2.08897 D4 1.08363 -0.00000 0.00000 -0.00012 -0.00012 1.08350 D5 0.01800 0.00000 0.00000 -0.00008 -0.00008 0.01792 D6 -3.09267 -0.00000 0.00000 -0.00012 -0.00012 -3.09278 D7 -3.12010 -0.00000 0.00000 -0.00008 -0.00008 -3.12018 D8 0.02174 0.00000 0.00000 -0.00002 -0.00002 0.02172 D9 -0.00969 -0.00000 0.00000 -0.00004 -0.00004 -0.00973 D10 3.13216 0.00000 0.00000 0.00002 0.00002 3.13217 D11 3.12098 0.00000 0.00000 0.00008 0.00008 3.12106 D12 -0.01794 0.00000 0.00000 0.00008 0.00008 -0.01786 D13 0.01009 0.00000 0.00000 0.00004 0.00004 0.01013 D14 -3.12883 -0.00000 0.00000 0.00004 0.00004 -3.12879 D15 0.00522 0.00000 0.00000 0.00001 0.00001 0.00523 D16 -3.13773 0.00000 0.00000 0.00004 0.00004 -3.13769 D17 -3.13663 -0.00000 0.00000 -0.00004 -0.00004 -3.13667 D18 0.00361 -0.00000 0.00000 -0.00002 -0.00002 0.00359 D19 -0.00147 -0.00000 0.00000 0.00001 0.00001 -0.00146 D20 3.13846 -0.00000 0.00000 0.00002 0.00002 3.13848 D21 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D22 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D23 0.00228 -0.00000 0.00000 -0.00001 -0.00001 0.00227 D24 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D25 -3.13766 -0.00000 0.00000 -0.00002 -0.00002 -3.13768 D26 -0.00410 0.00000 0.00000 -0.00001 -0.00001 -0.00411 D27 -0.00648 0.00000 0.00000 -0.00002 -0.00002 -0.00650 D28 3.13243 0.00000 0.00000 -0.00001 -0.00001 3.13241 D29 -3.14020 -0.00000 0.00000 -0.00002 -0.00002 -3.14022 D30 -0.00129 -0.00000 0.00000 -0.00002 -0.00002 -0.00131 D31 2.05810 -0.00000 0.00000 0.00045 0.00045 2.05855 D32 -2.15555 -0.00000 0.00000 0.00044 0.00044 -2.15510 D33 -0.04620 -0.00000 0.00000 0.00043 0.00043 -0.04578 D34 -1.09143 -0.00000 0.00000 0.00046 0.00046 -1.09097 D35 0.97811 -0.00000 0.00000 0.00045 0.00045 0.97856 D36 3.08745 -0.00000 0.00000 0.00043 0.00043 3.08788 D37 -1.65648 0.00000 0.00000 0.00013 0.00013 -1.65635 D38 -0.56672 0.00000 0.00000 0.00011 0.00011 -0.56661 D39 -2.18628 0.00000 0.00000 0.00009 0.00009 -2.18619 D40 1.48788 0.00000 0.00000 0.00013 0.00013 1.48801 D41 2.57764 0.00000 0.00000 0.00010 0.00010 2.57774 D42 0.95808 0.00000 0.00000 0.00009 0.00009 0.95816 D43 2.40215 0.00000 0.00000 -0.00027 -0.00027 2.40188 D44 0.28189 0.00000 0.00000 -0.00030 -0.00030 0.28159 D45 -1.92152 0.00000 0.00000 -0.00005 -0.00005 -1.92157 D46 0.24125 0.00000 0.00000 0.00003 0.00003 0.24128 D47 -1.87902 -0.00000 0.00000 0.00001 0.00001 -1.87901 D48 2.20076 0.00000 0.00000 0.00026 0.00026 2.20102 D49 -2.00312 -0.00001 0.00000 -0.00030 -0.00030 -2.00343 D50 -0.33801 -0.00000 0.00000 -0.00004 -0.00004 -0.33805 D51 0.00499 -0.00000 0.00000 -0.00003 -0.00003 0.00496 D52 1.78508 0.00000 0.00000 -0.00037 -0.00037 1.78470 D53 -0.47475 0.00000 0.00000 -0.00016 -0.00016 -0.47491 D54 -0.44799 -0.00000 0.00000 -0.00005 -0.00005 -0.44804 D55 1.62322 -0.00000 0.00000 -0.00011 -0.00011 1.62310 D56 -2.51187 -0.00000 0.00000 -0.00003 -0.00003 -2.51190 D57 1.30206 0.00000 0.00000 -0.00001 -0.00001 1.30205 D58 -2.90992 -0.00000 0.00000 -0.00007 -0.00007 -2.90999 D59 -0.76182 -0.00000 0.00000 0.00001 0.00001 -0.76181 D60 -1.65382 0.00000 0.00000 0.00003 0.00003 -1.65379 D61 0.41738 -0.00000 0.00000 -0.00003 -0.00003 0.41735 D62 2.56549 -0.00000 0.00000 0.00005 0.00005 2.56553 D63 3.13113 0.00001 0.00000 0.00007 0.00007 3.13120 D64 -1.08085 0.00000 0.00000 0.00001 0.00001 -1.08084 D65 1.06726 0.00000 0.00000 0.00008 0.00008 1.06734 D66 2.39200 0.00000 0.00000 0.00034 0.00034 2.39234 D67 -1.74095 0.00000 0.00000 0.00037 0.00037 -1.74058 D68 0.32964 0.00000 0.00000 0.00037 0.00037 0.33000 D69 0.70038 -0.00000 0.00000 0.00022 0.00022 0.70061 D70 2.85062 -0.00000 0.00000 0.00025 0.00025 2.85087 D71 -1.36198 -0.00000 0.00000 0.00025 0.00025 -1.36173 D72 -2.62685 -0.00000 0.00000 0.00018 0.00018 -2.62667 D73 -0.47661 -0.00000 0.00000 0.00021 0.00021 -0.47641 D74 1.59397 -0.00000 0.00000 0.00021 0.00021 1.59418 D75 -1.12789 -0.00000 0.00000 0.00014 0.00014 -1.12775 D76 1.02235 -0.00000 0.00000 0.00016 0.00016 1.02251 D77 3.09294 -0.00000 0.00000 0.00016 0.00016 3.09309 D78 3.07753 0.00000 0.00000 0.00010 0.00010 3.07763 D79 0.45198 0.00000 0.00000 0.00003 0.00003 0.45201 D80 -1.66019 0.00000 0.00000 0.00008 0.00008 -1.66012 D81 2.54943 0.00000 0.00000 0.00003 0.00003 2.54946 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-6.057448D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4317 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3934 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0867 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4322 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5053 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3023 -DE/DX = 0.0 ! ! R16 R(8,19) 2.3894 -DE/DX = 0.0 ! ! R17 R(8,21) 2.4207 -DE/DX = 0.0 ! ! R18 R(8,28) 2.2761 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R21 R(9,12) 1.092 -DE/DX = 0.0 ! ! R22 R(19,20) 1.486 -DE/DX = 0.0 ! ! R23 R(19,24) 1.4832 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0713 -DE/DX = 0.0 ! ! R25 R(19,29) 2.6383 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0936 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0883 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0907 -DE/DX = 0.0 ! ! R29 R(24,25) 1.0905 -DE/DX = 0.0 ! ! R30 R(24,26) 1.0881 -DE/DX = 0.0 ! ! R31 R(24,27) 1.0972 -DE/DX = 0.0 ! ! R32 R(28,29) 2.7132 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.3599 -DE/DX = 0.0 ! ! A2 A(2,1,17) 112.0515 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9084 -DE/DX = 0.0 ! ! A4 A(16,1,17) 106.104 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.2436 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.9543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.735 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.2083 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.033 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6139 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.8991 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.487 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8649 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.583 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.552 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6009 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.4621 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.937 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1053 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.9356 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.9575 -DE/DX = 0.0 ! ! A22 A(2,7,6) 117.7795 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.9527 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.2677 -DE/DX = 0.0 ! ! A25 A(7,8,19) 118.5158 -DE/DX = 0.0 ! ! A26 A(7,8,21) 132.8327 -DE/DX = 0.0 ! ! A27 A(7,8,28) 120.6064 -DE/DX = 0.0 ! ! A28 A(19,8,21) 51.4853 -DE/DX = 0.0 ! ! A29 A(21,8,28) 71.6166 -DE/DX = 0.0 ! ! A30 A(6,9,10) 111.7679 -DE/DX = 0.0 ! ! A31 A(6,9,11) 111.4144 -DE/DX = 0.0 ! ! A32 A(6,9,12) 111.0348 -DE/DX = 0.0 ! ! A33 A(10,9,11) 106.1495 -DE/DX = 0.0 ! ! A34 A(10,9,12) 107.9215 -DE/DX = 0.0 ! ! A35 A(11,9,12) 108.3374 -DE/DX = 0.0 ! ! A36 A(8,19,20) 91.8723 -DE/DX = 0.0 ! ! A37 A(8,19,24) 97.8312 -DE/DX = 0.0 ! ! A38 A(8,19,29) 153.0518 -DE/DX = 0.0 ! ! A39 A(20,19,24) 120.8395 -DE/DX = 0.0 ! ! A40 A(20,19,28) 119.1746 -DE/DX = 0.0 ! ! A41 A(20,19,29) 98.195 -DE/DX = 0.0 ! ! A42 A(24,19,28) 119.1367 -DE/DX = 0.0 ! ! A43 A(24,19,29) 98.2787 -DE/DX = 0.0 ! ! A44 A(19,20,21) 107.202 -DE/DX = 0.0 ! ! A45 A(19,20,22) 111.9857 -DE/DX = 0.0 ! ! A46 A(19,20,23) 111.2865 -DE/DX = 0.0 ! ! A47 A(21,20,22) 108.317 -DE/DX = 0.0 ! ! A48 A(21,20,23) 108.2978 -DE/DX = 0.0 ! ! A49 A(22,20,23) 109.6117 -DE/DX = 0.0 ! ! A50 A(8,21,20) 101.9202 -DE/DX = 0.0 ! ! A51 A(19,24,25) 111.3573 -DE/DX = 0.0 ! ! A52 A(19,24,26) 112.0178 -DE/DX = 0.0 ! ! A53 A(19,24,27) 108.2382 -DE/DX = 0.0 ! ! A54 A(25,24,26) 109.6475 -DE/DX = 0.0 ! ! A55 A(25,24,27) 107.6698 -DE/DX = 0.0 ! ! A56 A(26,24,27) 107.7364 -DE/DX = 0.0 ! ! A57 A(8,28,29) 156.9666 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 121.6451 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -56.583 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -119.6847 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 62.0872 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 1.0312 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -177.1969 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.7686 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 1.2458 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.5551 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 179.4594 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.8191 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.0277 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.5783 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.2685 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.2991 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.7787 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) -179.7154 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) 0.2068 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0839 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 179.8207 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 179.9938 -DE/DX = 0.0 ! ! D22 D(14,4,5,13) -0.1016 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1304 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.6703 -DE/DX = 0.0 ! ! D25 D(13,5,6,7) -179.7747 -DE/DX = 0.0 ! ! D26 D(13,5,6,9) -0.2348 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.3713 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.475 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.9202 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -0.074 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 117.9206 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -123.5037 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -2.6473 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -62.5344 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.0413 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 176.8978 -DE/DX = 0.0 ! ! D37 D(2,7,8,19) -94.9096 -DE/DX = 0.0 ! ! D38 D(2,7,8,21) -32.4706 -DE/DX = 0.0 ! ! D39 D(2,7,8,28) -125.2647 -DE/DX = 0.0 ! ! D40 D(6,7,8,19) 85.249 -DE/DX = 0.0 ! ! D41 D(6,7,8,21) 147.688 -DE/DX = 0.0 ! ! D42 D(6,7,8,28) 54.8939 -DE/DX = 0.0 ! ! D43 D(7,8,19,20) 137.6332 -DE/DX = 0.0 ! ! D44 D(7,8,19,24) 16.151 -DE/DX = 0.0 ! ! D45 D(7,8,19,29) -110.0949 -DE/DX = 0.0 ! ! D46 D(21,8,19,20) 13.8224 -DE/DX = 0.0 ! ! D47 D(21,8,19,24) -107.6598 -DE/DX = 0.0 ! ! D48 D(21,8,19,29) 126.0943 -DE/DX = 0.0 ! ! D49 D(7,8,21,20) -114.7706 -DE/DX = 0.0 ! ! D50 D(19,8,21,20) -19.3664 -DE/DX = 0.0 ! ! D51 D(28,8,21,20) 0.2857 -DE/DX = 0.0 ! ! D52 D(7,8,28,29) 102.2775 -DE/DX = 0.0 ! ! D53 D(21,8,28,29) -27.2013 -DE/DX = 0.0 ! ! D54 D(8,19,20,21) -25.668 -DE/DX = 0.0 ! ! D55 D(8,19,20,22) 93.0035 -DE/DX = 0.0 ! ! D56 D(8,19,20,23) -143.9193 -DE/DX = 0.0 ! ! D57 D(24,19,20,21) 74.6025 -DE/DX = 0.0 ! ! D58 D(24,19,20,22) -166.7261 -DE/DX = 0.0 ! ! D59 D(24,19,20,23) -43.6489 -DE/DX = 0.0 ! ! D60 D(28,19,20,21) -94.757 -DE/DX = 0.0 ! ! D61 D(28,19,20,22) 23.9144 -DE/DX = 0.0 ! ! D62 D(28,19,20,23) 146.9916 -DE/DX = 0.0 ! ! D63 D(29,19,20,21) 179.4006 -DE/DX = 0.0 ! ! D64 D(29,19,20,22) -61.928 -DE/DX = 0.0 ! ! D65 D(29,19,20,23) 61.1492 -DE/DX = 0.0 ! ! D66 D(8,19,24,25) 137.0515 -DE/DX = 0.0 ! ! D67 D(8,19,24,26) -99.7489 -DE/DX = 0.0 ! ! D68 D(8,19,24,27) 18.8869 -DE/DX = 0.0 ! ! D69 D(20,19,24,25) 40.1289 -DE/DX = 0.0 ! ! D70 D(20,19,24,26) 163.3286 -DE/DX = 0.0 ! ! D71 D(20,19,24,27) -78.0357 -DE/DX = 0.0 ! ! D72 D(28,19,24,25) -150.5076 -DE/DX = 0.0 ! ! D73 D(28,19,24,26) -27.308 -DE/DX = 0.0 ! ! D74 D(28,19,24,27) 91.3278 -DE/DX = 0.0 ! ! D75 D(29,19,24,25) -64.6232 -DE/DX = 0.0 ! ! D76 D(29,19,24,26) 58.5764 -DE/DX = 0.0 ! ! D77 D(29,19,24,27) 177.2122 -DE/DX = 0.0 ! ! D78 D(29,19,28,8) 176.3292 -DE/DX = 0.0 ! ! D79 D(19,20,21,8) 25.8963 -DE/DX = 0.0 ! ! D80 D(22,20,21,8) -95.122 -DE/DX = 0.0 ! ! D81 D(23,20,21,8) 146.0713 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007900 0.000523 0.000355 2 6 0 -0.004932 0.001400 1.507346 3 6 0 1.194265 0.002763 2.217172 4 6 0 1.218544 -0.021912 3.610186 5 6 0 0.008380 -0.054947 4.304652 6 6 0 -1.213395 -0.061966 3.639982 7 6 0 -1.252607 -0.037824 2.208490 8 8 0 -2.383495 -0.054000 1.562912 9 6 0 -2.509748 -0.105174 4.403973 10 1 0 -3.118149 0.786340 4.221869 11 1 0 -3.123354 -0.959363 4.101734 12 1 0 -2.329195 -0.175005 5.478719 13 1 0 0.016039 -0.077344 5.391091 14 1 0 2.161047 -0.016830 4.145509 15 1 0 2.130635 0.023870 1.666178 16 1 0 -0.542905 -0.868081 -0.396819 17 1 0 -0.511320 0.880382 -0.409709 18 1 0 1.011355 -0.017256 -0.391382 19 6 0 -3.511036 2.018461 1.185092 20 6 0 -3.845095 1.637994 -0.211981 21 1 0 -3.092608 0.914929 -0.539011 22 1 0 -4.824333 1.168499 -0.283342 23 1 0 -3.803301 2.500651 -0.878052 24 6 0 -2.372530 2.923725 1.475040 25 1 0 -2.314412 3.734265 0.747765 26 1 0 -2.425814 3.337164 2.480174 27 1 0 -1.444622 2.342946 1.401281 28 1 0 -3.986792 1.502834 1.994765 29 35 0 -5.473490 3.735498 1.586746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506994 0.000000 3 C 2.521802 1.393530 0.000000 4 C 3.812552 2.432977 1.393445 0.000000 5 C 4.304685 2.797905 2.401505 1.395661 0.000000 6 C 3.834581 2.452048 2.797393 2.432452 1.390888 7 C 2.535079 1.431725 2.447224 2.841055 2.446278 8 O 2.843943 2.379858 3.637533 4.143314 3.638434 9 C 5.065794 3.830915 4.302727 3.812767 2.520586 10 H 5.302107 4.204390 4.819722 4.453575 3.238796 11 H 5.239155 4.168750 4.808232 4.469062 3.266022 12 H 5.952452 4.604902 4.804587 4.012643 2.618607 13 H 5.391351 3.884600 3.386502 2.149584 1.086697 14 H 4.678348 3.413459 2.157206 1.083932 2.158879 15 H 2.710875 2.141583 1.086660 2.147831 3.386994 16 H 1.094738 2.161308 3.257157 4.458115 4.803012 17 H 1.093497 2.168902 3.252651 4.468347 4.834265 18 H 1.092087 2.153683 2.615035 4.006931 4.802094 19 C 4.212794 4.057727 5.221885 5.693253 5.139743 20 C 4.177375 4.514574 5.828371 6.557796 6.173757 21 H 3.262280 3.815214 5.177438 6.056364 5.832483 22 H 4.964139 5.272126 6.620803 7.286494 6.775073 23 H 4.628963 5.134587 6.387137 7.192116 6.922456 24 C 4.038722 3.761190 4.669561 5.111892 4.748465 25 H 4.451904 4.454767 5.328609 5.897804 5.692533 26 H 4.809260 4.234902 4.928730 5.083470 4.556362 27 H 3.084430 2.750781 3.620202 4.190975 4.036170 28 H 4.697466 4.283351 5.398428 5.659501 4.870693 29 Br 6.807301 6.622305 7.667444 7.936986 7.197595 6 7 8 9 10 6 C 0.000000 7 C 1.432233 0.000000 8 O 2.383992 1.302283 0.000000 9 C 1.505350 2.530827 2.844325 0.000000 10 H 2.164787 2.865866 2.883737 1.094583 0.000000 11 H 2.160203 2.816612 2.795119 1.094303 1.749840 12 H 2.153773 3.445614 3.918052 1.092041 1.768136 13 H 2.139655 3.426364 4.518103 2.711969 3.454876 14 H 3.412398 3.924987 5.227242 4.678775 5.340490 15 H 3.884046 3.426987 4.515983 5.389372 5.887500 16 H 4.170748 2.825002 2.809101 5.243863 5.540873 17 H 4.216744 2.871859 2.875646 5.304391 5.315629 18 H 4.604716 3.447504 3.917349 5.949901 6.243449 19 C 3.953962 3.221203 2.389391 3.984168 3.300681 20 C 4.965211 3.922759 2.854709 5.111635 4.573050 21 H 4.685056 3.441236 2.420691 5.080692 4.762685 22 H 5.472238 4.519034 3.295580 5.380564 4.832601 23 H 5.804072 4.740953 3.807938 6.030207 5.423789 24 C 3.865866 3.250069 2.979042 4.215651 3.559415 25 H 4.897809 4.182082 3.875589 5.305404 4.626625 26 H 3.790673 3.583403 3.513283 3.944331 3.165365 27 H 3.293760 2.521215 2.579333 4.017953 3.630349 28 H 3.584281 3.145643 2.276134 3.251405 2.495575 29 Br 6.065057 5.695645 4.889676 5.609929 4.603155 11 12 13 14 15 11 H 0.000000 12 H 1.772566 0.000000 13 H 3.506591 2.348902 0.000000 14 H 5.367977 4.686656 2.481168 0.000000 15 H 5.873933 5.870699 4.284476 2.479852 0.000000 16 H 5.186909 6.180059 5.868354 5.354318 3.492756 17 H 5.528155 6.252366 5.902933 5.356916 3.467398 18 H 6.178307 6.755904 5.867815 4.680296 2.342655 19 C 4.186232 4.964198 5.875634 6.714090 6.003190 20 C 5.086778 6.161897 7.017488 7.602625 6.468557 21 H 5.005041 6.163102 6.768633 7.100268 5.739261 22 H 5.162366 6.421219 7.561779 8.355553 7.313165 23 H 6.101827 7.052705 7.780460 8.194347 6.915139 24 C 4.747804 5.062949 5.481526 6.027569 5.359495 25 H 5.825260 6.137144 6.443589 6.756117 5.862504 26 H 4.645016 4.619084 5.108322 5.921311 5.692253 27 H 4.584303 4.873196 4.889777 5.108834 4.269748 28 H 3.353693 4.207220 5.482212 6.688124 6.302239 29 Br 5.821514 6.350281 7.690626 8.883321 8.461986 16 17 18 19 20 16 H 0.000000 17 H 1.748796 0.000000 18 H 1.771907 1.767662 0.000000 19 C 4.432197 3.582863 5.203982 0.000000 20 C 4.149583 3.424489 5.133921 1.485989 0.000000 21 H 3.114535 2.584755 4.211089 2.089354 1.093622 22 H 4.742485 4.324472 5.955916 2.145573 1.088313 23 H 4.712762 3.698885 5.455054 2.138806 1.090676 24 C 4.607513 3.345389 4.856292 1.483162 2.582168 25 H 5.062598 3.568688 5.141234 2.137089 2.767391 26 H 5.431991 4.248822 5.595721 2.143343 3.485575 27 H 3.789057 2.507953 3.849158 2.102877 2.976884 28 H 4.816770 4.271749 5.743330 1.071347 2.215417 29 Br 7.031226 6.063056 7.749152 2.638327 3.207275 21 22 23 24 25 21 H 0.000000 22 H 1.768767 0.000000 23 H 1.770465 1.780678 0.000000 24 C 2.934311 3.490568 2.786241 0.000000 25 H 3.195316 3.734440 2.526237 1.090542 0.000000 26 H 3.927763 4.253589 3.724903 1.088148 1.780826 27 H 2.918874 3.954709 3.283838 1.097159 1.766179 28 H 2.750494 2.450107 3.046701 2.212440 3.054694 29 Br 4.259467 3.241623 3.223292 3.207399 3.268588 26 27 28 29 26 H 0.000000 27 H 1.764998 0.000000 28 H 2.457039 2.742378 0.000000 29 Br 3.200814 4.266775 2.713216 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417008 2.487836 0.151174 2 6 0 -2.725844 1.025533 -0.042009 3 6 0 -3.842667 0.623929 -0.772316 4 6 0 -4.159580 -0.722467 -0.941050 5 6 0 -3.337201 -1.686618 -0.356262 6 6 0 -2.214353 -1.334234 0.385094 7 6 0 -1.877780 0.045940 0.567106 8 8 0 -0.837581 0.401632 1.265253 9 6 0 -1.341776 -2.386487 1.015531 10 1 0 -0.322594 -2.360735 0.617138 11 1 0 -1.250350 -2.235233 2.095467 12 1 0 -1.745410 -3.386173 0.841576 13 1 0 -3.576946 -2.739384 -0.479211 14 1 0 -5.030550 -1.016225 -1.515528 15 1 0 -4.478647 1.383222 -1.219345 16 1 0 -2.377923 2.750184 1.213293 17 1 0 -1.442968 2.760133 -0.264559 18 1 0 -3.173979 3.112617 -0.327679 19 6 0 1.289705 0.486075 0.180489 20 6 0 1.636824 1.764488 0.853787 21 1 0 0.696712 2.266581 1.098942 22 1 0 2.188667 1.601710 1.777583 23 1 0 2.211199 2.416140 0.194228 24 6 0 0.802870 0.472305 -1.220429 25 1 0 1.347910 1.187590 -1.837341 26 1 0 0.867921 -0.518667 -1.665185 27 1 0 -0.253200 0.769750 -1.219892 28 1 0 1.228328 -0.411044 0.762894 29 35 0 3.740952 -0.384324 -0.260603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0718864 0.2316341 0.2092891 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74364 -62.39837 -56.21631 -56.21516 -56.21512 Alpha occ. eigenvalues -- -19.04968 -10.24883 -10.19336 -10.16924 -10.16687 Alpha occ. eigenvalues -- -10.15382 -10.15341 -10.15305 -10.15283 -10.15176 Alpha occ. eigenvalues -- -10.15169 -10.14788 -8.61670 -6.44190 -6.43826 Alpha occ. eigenvalues -- -6.43813 -2.55315 -2.55217 -2.55208 -2.54918 Alpha occ. eigenvalues -- -2.54917 -0.95932 -0.82794 -0.80697 -0.76635 Alpha occ. eigenvalues -- -0.72818 -0.70638 -0.69204 -0.66565 -0.66046 Alpha occ. eigenvalues -- -0.58491 -0.56052 -0.55711 -0.47745 -0.47300 Alpha occ. eigenvalues -- -0.46347 -0.44851 -0.42605 -0.42125 -0.41336 Alpha occ. eigenvalues -- -0.40095 -0.39662 -0.39117 -0.38985 -0.38152 Alpha occ. eigenvalues -- -0.37353 -0.36491 -0.36107 -0.34274 -0.33132 Alpha occ. eigenvalues -- -0.32878 -0.30185 -0.26151 -0.24962 -0.24889 Alpha occ. eigenvalues -- -0.22970 -0.21971 -0.17934 Alpha virt. eigenvalues -- -0.07117 0.00071 0.00576 0.01215 0.01671 Alpha virt. eigenvalues -- 0.02128 0.02762 0.03039 0.03575 0.04340 Alpha virt. eigenvalues -- 0.04353 0.05112 0.05761 0.06049 0.06535 Alpha virt. eigenvalues -- 0.06717 0.07152 0.07482 0.07781 0.08658 Alpha virt. eigenvalues -- 0.09001 0.09401 0.09927 0.10102 0.10501 Alpha virt. eigenvalues -- 0.11280 0.11645 0.12380 0.12670 0.13359 Alpha virt. eigenvalues -- 0.13841 0.14357 0.15006 0.15344 0.15578 Alpha virt. eigenvalues -- 0.16042 0.16241 0.16752 0.17348 0.17823 Alpha virt. eigenvalues -- 0.18112 0.18983 0.19782 0.20384 0.20628 Alpha virt. eigenvalues -- 0.20793 0.20866 0.21559 0.21818 0.22212 Alpha virt. eigenvalues -- 0.22628 0.22716 0.23056 0.23920 0.24395 Alpha virt. eigenvalues -- 0.24647 0.24839 0.25318 0.25769 0.26357 Alpha virt. eigenvalues -- 0.26819 0.27312 0.27824 0.28466 0.28894 Alpha virt. eigenvalues -- 0.29758 0.30355 0.30838 0.31042 0.31928 Alpha virt. eigenvalues -- 0.32582 0.33277 0.33496 0.35287 0.35983 Alpha virt. eigenvalues -- 0.36428 0.37678 0.37853 0.38388 0.39085 Alpha virt. eigenvalues -- 0.39654 0.40455 0.40876 0.41439 0.42212 Alpha virt. eigenvalues -- 0.43070 0.43460 0.43967 0.45003 0.45129 Alpha virt. eigenvalues -- 0.47638 0.48314 0.49208 0.50571 0.51570 Alpha virt. eigenvalues -- 0.52156 0.52625 0.53012 0.53301 0.53989 Alpha virt. eigenvalues -- 0.54453 0.54735 0.54903 0.56084 0.56821 Alpha virt. eigenvalues -- 0.57823 0.57997 0.58514 0.59132 0.60008 Alpha virt. eigenvalues -- 0.60505 0.61590 0.62266 0.62753 0.63454 Alpha virt. eigenvalues -- 0.64376 0.64648 0.65622 0.66558 0.66902 Alpha virt. eigenvalues -- 0.67692 0.67990 0.68065 0.68943 0.69246 Alpha virt. eigenvalues -- 0.69856 0.70725 0.71048 0.71633 0.72486 Alpha virt. eigenvalues -- 0.72919 0.73368 0.74975 0.75035 0.75210 Alpha virt. eigenvalues -- 0.76794 0.77561 0.78058 0.79549 0.80797 Alpha virt. eigenvalues -- 0.81630 0.82278 0.83096 0.84093 0.84872 Alpha virt. eigenvalues -- 0.86108 0.86434 0.87813 0.88863 0.89882 Alpha virt. eigenvalues -- 0.91262 0.93493 0.94256 0.95271 0.95923 Alpha virt. eigenvalues -- 0.97766 1.00377 1.01009 1.02052 1.03441 Alpha virt. eigenvalues -- 1.04197 1.05318 1.07190 1.08137 1.09214 Alpha virt. eigenvalues -- 1.10447 1.11228 1.11772 1.14860 1.15173 Alpha virt. eigenvalues -- 1.16613 1.18192 1.19925 1.20862 1.21051 Alpha virt. eigenvalues -- 1.22171 1.22564 1.23885 1.26051 1.26417 Alpha virt. eigenvalues -- 1.29068 1.30145 1.30437 1.31124 1.31512 Alpha virt. eigenvalues -- 1.33511 1.33807 1.34974 1.35304 1.35880 Alpha virt. eigenvalues -- 1.36704 1.38144 1.38813 1.39700 1.39968 Alpha virt. eigenvalues -- 1.43657 1.44882 1.45478 1.46228 1.48572 Alpha virt. eigenvalues -- 1.49419 1.50495 1.53692 1.55443 1.55851 Alpha virt. eigenvalues -- 1.57625 1.61859 1.62263 1.66149 1.72313 Alpha virt. eigenvalues -- 1.73121 1.74603 1.75959 1.76827 1.77815 Alpha virt. eigenvalues -- 1.79088 1.81095 1.82114 1.82969 1.84801 Alpha virt. eigenvalues -- 1.87178 1.87987 1.89160 1.90667 1.91058 Alpha virt. eigenvalues -- 1.92882 1.94218 1.95080 1.98316 1.98636 Alpha virt. eigenvalues -- 1.99712 2.01184 2.01967 2.03143 2.06422 Alpha virt. eigenvalues -- 2.07987 2.08472 2.09614 2.10462 2.13429 Alpha virt. eigenvalues -- 2.16451 2.18638 2.22194 2.23244 2.23447 Alpha virt. eigenvalues -- 2.24197 2.24960 2.25898 2.26985 2.27519 Alpha virt. eigenvalues -- 2.30029 2.34007 2.34424 2.35032 2.36008 Alpha virt. eigenvalues -- 2.37452 2.38375 2.39045 2.40242 2.42564 Alpha virt. eigenvalues -- 2.43772 2.45458 2.46358 2.49951 2.53399 Alpha virt. eigenvalues -- 2.56333 2.57543 2.58547 2.66963 2.67374 Alpha virt. eigenvalues -- 2.68453 2.69437 2.70362 2.71694 2.72425 Alpha virt. eigenvalues -- 2.73284 2.73912 2.75152 2.78495 2.78979 Alpha virt. eigenvalues -- 2.79579 2.80186 2.83210 2.83925 2.86238 Alpha virt. eigenvalues -- 2.87978 2.89082 2.92749 2.95044 2.95382 Alpha virt. eigenvalues -- 2.96276 3.00521 3.05662 3.10391 3.11419 Alpha virt. eigenvalues -- 3.12303 3.14308 3.16780 3.17899 3.19133 Alpha virt. eigenvalues -- 3.20271 3.20543 3.21190 3.22536 3.23961 Alpha virt. eigenvalues -- 3.26605 3.27099 3.29661 3.30967 3.31646 Alpha virt. eigenvalues -- 3.32273 3.33934 3.36624 3.38768 3.39913 Alpha virt. eigenvalues -- 3.40725 3.43400 3.43761 3.46169 3.47800 Alpha virt. eigenvalues -- 3.48918 3.50752 3.51292 3.51992 3.53064 Alpha virt. eigenvalues -- 3.53776 3.54556 3.54859 3.56750 3.58549 Alpha virt. eigenvalues -- 3.60196 3.61157 3.62042 3.62541 3.63028 Alpha virt. eigenvalues -- 3.64396 3.65029 3.67056 3.68781 3.69796 Alpha virt. eigenvalues -- 3.70264 3.72598 3.74507 3.77287 3.77711 Alpha virt. eigenvalues -- 3.80490 3.83922 3.85210 3.87541 3.88359 Alpha virt. eigenvalues -- 3.92023 3.96193 3.96731 4.00632 4.07970 Alpha virt. eigenvalues -- 4.08546 4.14057 4.15230 4.20825 4.21601 Alpha virt. eigenvalues -- 4.22882 4.23355 4.24275 4.24497 4.28097 Alpha virt. eigenvalues -- 4.30898 4.37327 4.39343 4.42112 4.50939 Alpha virt. eigenvalues -- 4.62099 4.64707 4.68269 4.86793 4.88525 Alpha virt. eigenvalues -- 5.23238 5.29672 5.49231 6.05230 6.26628 Alpha virt. eigenvalues -- 6.27786 6.32336 6.34799 6.37832 6.81807 Alpha virt. eigenvalues -- 6.92642 7.05231 7.16268 7.35466 7.41507 Alpha virt. eigenvalues -- 7.62876 7.64220 7.73927 23.69219 23.80183 Alpha virt. eigenvalues -- 23.95228 23.97159 24.01303 24.06019 24.10117 Alpha virt. eigenvalues -- 24.13024 24.19822 24.20185 24.29148 48.06646 Alpha virt. eigenvalues -- 50.15942 289.84453 289.85753 289.952201020.87650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.946291 0.199656 -0.299325 -0.054796 0.204725 -0.687780 2 C 0.199656 8.572641 -1.007974 0.730040 -0.551865 0.782853 3 C -0.299325 -1.007974 7.750980 -0.301092 0.224797 -0.776867 4 C -0.054796 0.730040 -0.301092 6.090260 -0.385068 0.979596 5 C 0.204725 -0.551865 0.224797 -0.385068 7.621178 -1.425760 6 C -0.687780 0.782853 -0.776867 0.979596 -1.425760 9.955884 7 C 0.164134 -2.796266 0.433428 -1.228379 0.863445 -4.054669 8 O -0.125583 -0.087526 -0.025259 0.005915 -0.002198 -0.044170 9 C -0.136742 -0.465922 0.142665 -0.002280 -0.303927 0.547060 10 H -0.001640 0.035518 0.010919 -0.002776 -0.020840 -0.024667 11 H 0.002379 0.015220 -0.002046 -0.002012 -0.006023 -0.024268 12 H 0.000428 -0.006683 -0.004915 0.012776 -0.012971 -0.088886 13 H -0.002806 -0.031624 0.052318 -0.062388 0.401134 -0.066641 14 H 0.001104 0.017217 -0.073628 0.448949 -0.075238 0.021420 15 H 0.012000 -0.065991 0.393552 -0.062725 0.052133 -0.034632 16 H 0.427707 -0.061276 -0.039966 -0.002383 0.001141 0.020734 17 H 0.377528 0.020635 0.025781 0.000101 0.004367 0.026842 18 H 0.425575 -0.083660 -0.013013 0.012023 -0.005321 -0.005225 19 C -0.066690 0.098359 -0.008341 0.035140 -0.093099 0.398461 20 C 0.035837 0.005949 0.017210 -0.009481 0.011648 -0.155982 21 H 0.003723 -0.034973 -0.005868 -0.000195 0.001887 0.020098 22 H 0.000218 -0.003254 0.000162 -0.000074 0.000502 0.001927 23 H -0.001430 0.004375 0.000373 0.000123 -0.000418 -0.001820 24 C 0.012036 -0.073059 -0.007822 -0.009617 0.066781 -0.080519 25 H 0.000745 -0.005913 -0.004949 0.000698 0.000060 0.006302 26 H 0.000991 -0.004454 0.000375 -0.000338 0.001753 -0.002530 27 H -0.005806 0.062235 0.011263 0.000923 -0.003747 0.008273 28 H 0.002225 0.009510 -0.000636 0.000167 0.001628 0.007486 29 Br -0.000840 0.008058 0.001208 0.000420 0.001710 -0.004355 7 8 9 10 11 12 1 C 0.164134 -0.125583 -0.136742 -0.001640 0.002379 0.000428 2 C -2.796266 -0.087526 -0.465922 0.035518 0.015220 -0.006683 3 C 0.433428 -0.025259 0.142665 0.010919 -0.002046 -0.004915 4 C -1.228379 0.005915 -0.002280 -0.002776 -0.002012 0.012776 5 C 0.863445 -0.002198 -0.303927 -0.020840 -0.006023 -0.012971 6 C -4.054669 -0.044170 0.547060 -0.024667 -0.024268 -0.088886 7 C 13.247969 0.324111 -0.431446 -0.053297 -0.022834 0.039919 8 O 0.324111 8.828001 -0.089610 0.003165 -0.000275 0.000625 9 C -0.431446 -0.089610 5.949725 0.406381 0.402806 0.428409 10 H -0.053297 0.003165 0.406381 0.594740 -0.041384 -0.028717 11 H -0.022834 -0.000275 0.402806 -0.041384 0.582618 -0.028629 12 H 0.039919 0.000625 0.428409 -0.028717 -0.028629 0.570888 13 H 0.019348 -0.001338 0.012296 0.000311 0.000327 0.004285 14 H -0.001393 0.000161 0.001308 0.000019 0.000018 -0.000085 15 H 0.030422 -0.001307 -0.002746 -0.000002 -0.000003 0.000001 16 H 0.018188 -0.000241 0.000776 -0.000005 -0.000006 0.000001 17 H -0.104500 0.002186 0.000009 -0.000005 -0.000001 -0.000000 18 H 0.036018 0.000623 0.000483 0.000000 0.000001 -0.000001 19 C -0.599761 0.153664 0.084153 0.003562 0.000748 -0.001182 20 C 0.145593 -0.091246 -0.023193 0.001109 0.000596 0.000022 21 H 0.027299 -0.018733 0.000574 -0.000051 0.000012 0.000000 22 H -0.002438 0.001672 -0.000020 0.000008 -0.000009 -0.000000 23 H -0.004234 0.002766 -0.000036 0.000009 -0.000001 0.000000 24 C 0.191195 -0.056267 -0.041838 -0.004120 -0.001840 0.001125 25 H 0.002823 0.001517 -0.000145 0.000019 -0.000003 0.000000 26 H -0.000567 0.002979 -0.001741 0.000631 -0.000018 -0.000009 27 H -0.043520 -0.022258 0.000302 -0.000454 0.000104 -0.000007 28 H -0.009816 -0.029702 -0.006858 0.000763 0.000231 0.000005 29 Br -0.019496 0.017031 0.005087 0.002232 -0.000370 -0.000022 13 14 15 16 17 18 1 C -0.002806 0.001104 0.012000 0.427707 0.377528 0.425575 2 C -0.031624 0.017217 -0.065991 -0.061276 0.020635 -0.083660 3 C 0.052318 -0.073628 0.393552 -0.039966 0.025781 -0.013013 4 C -0.062388 0.448949 -0.062725 -0.002383 0.000101 0.012023 5 C 0.401134 -0.075238 0.052133 0.001141 0.004367 -0.005321 6 C -0.066641 0.021420 -0.034632 0.020734 0.026842 -0.005225 7 C 0.019348 -0.001393 0.030422 0.018188 -0.104500 0.036018 8 O -0.001338 0.000161 -0.001307 -0.000241 0.002186 0.000623 9 C 0.012296 0.001308 -0.002746 0.000776 0.000009 0.000483 10 H 0.000311 0.000019 -0.000002 -0.000005 -0.000005 0.000000 11 H 0.000327 0.000018 -0.000003 -0.000006 -0.000001 0.000001 12 H 0.004285 -0.000085 0.000001 0.000001 -0.000000 -0.000001 13 H 0.598994 -0.005258 -0.000677 -0.000003 -0.000003 0.000001 14 H -0.005258 0.587453 -0.005403 0.000017 0.000019 -0.000085 15 H -0.000677 -0.005403 0.599032 0.000372 0.000361 0.004298 16 H -0.000003 0.000017 0.000372 0.584068 -0.043262 -0.028845 17 H -0.000003 0.000019 0.000361 -0.043262 0.596855 -0.028024 18 H 0.000001 -0.000085 0.004298 -0.028845 -0.028024 0.571799 19 C 0.000852 -0.000013 -0.000484 -0.005121 0.018202 -0.001379 20 C -0.000068 0.000008 0.000147 0.001155 -0.007404 0.000707 21 H -0.000000 0.000000 -0.000002 0.001034 -0.000863 0.000052 22 H -0.000000 0.000000 0.000000 -0.000031 0.000084 -0.000002 23 H 0.000000 -0.000000 0.000000 -0.000033 0.000081 0.000003 24 C -0.000656 0.000015 0.000100 0.002644 -0.005455 0.000650 25 H -0.000000 0.000000 0.000000 -0.000003 -0.000011 0.000002 26 H 0.000004 0.000000 0.000003 -0.000017 0.000139 -0.000004 27 H -0.000007 -0.000003 0.000027 0.000471 -0.002530 0.000109 28 H -0.000007 0.000000 0.000000 0.000043 -0.000178 0.000002 29 Br -0.000008 -0.000000 0.000005 -0.000142 0.000617 -0.000005 19 20 21 22 23 24 1 C -0.066690 0.035837 0.003723 0.000218 -0.001430 0.012036 2 C 0.098359 0.005949 -0.034973 -0.003254 0.004375 -0.073059 3 C -0.008341 0.017210 -0.005868 0.000162 0.000373 -0.007822 4 C 0.035140 -0.009481 -0.000195 -0.000074 0.000123 -0.009617 5 C -0.093099 0.011648 0.001887 0.000502 -0.000418 0.066781 6 C 0.398461 -0.155982 0.020098 0.001927 -0.001820 -0.080519 7 C -0.599761 0.145593 0.027299 -0.002438 -0.004234 0.191195 8 O 0.153664 -0.091246 -0.018733 0.001672 0.002766 -0.056267 9 C 0.084153 -0.023193 0.000574 -0.000020 -0.000036 -0.041838 10 H 0.003562 0.001109 -0.000051 0.000008 0.000009 -0.004120 11 H 0.000748 0.000596 0.000012 -0.000009 -0.000001 -0.001840 12 H -0.001182 0.000022 0.000000 -0.000000 0.000000 0.001125 13 H 0.000852 -0.000068 -0.000000 -0.000000 0.000000 -0.000656 14 H -0.000013 0.000008 0.000000 0.000000 -0.000000 0.000015 15 H -0.000484 0.000147 -0.000002 0.000000 0.000000 0.000100 16 H -0.005121 0.001155 0.001034 -0.000031 -0.000033 0.002644 17 H 0.018202 -0.007404 -0.000863 0.000084 0.000081 -0.005455 18 H -0.001379 0.000707 0.000052 -0.000002 0.000003 0.000650 19 C 5.381411 -0.005720 -0.045566 0.002498 -0.023255 -0.033558 20 C -0.005720 5.435844 0.414660 0.379467 0.412647 -0.045457 21 H -0.045566 0.414660 0.510989 -0.026090 -0.027733 -0.003787 22 H 0.002498 0.379467 -0.026090 0.539804 -0.028541 0.006406 23 H -0.023255 0.412647 -0.027733 -0.028541 0.536656 -0.019595 24 C -0.033558 -0.045457 -0.003787 0.006406 -0.019595 5.470444 25 H -0.024591 -0.016980 0.000323 -0.000171 0.003528 0.412944 26 H 0.002051 0.005391 -0.000267 -0.000272 -0.000137 0.387734 27 H -0.042183 0.001764 0.001193 -0.000264 0.000209 0.395977 28 H 0.474980 -0.052770 0.001090 -0.008484 0.005594 -0.049597 29 Br 0.086282 -0.044488 0.005400 -0.004226 -0.005657 -0.051583 25 26 27 28 29 1 C 0.000745 0.000991 -0.005806 0.002225 -0.000840 2 C -0.005913 -0.004454 0.062235 0.009510 0.008058 3 C -0.004949 0.000375 0.011263 -0.000636 0.001208 4 C 0.000698 -0.000338 0.000923 0.000167 0.000420 5 C 0.000060 0.001753 -0.003747 0.001628 0.001710 6 C 0.006302 -0.002530 0.008273 0.007486 -0.004355 7 C 0.002823 -0.000567 -0.043520 -0.009816 -0.019496 8 O 0.001517 0.002979 -0.022258 -0.029702 0.017031 9 C -0.000145 -0.001741 0.000302 -0.006858 0.005087 10 H 0.000019 0.000631 -0.000454 0.000763 0.002232 11 H -0.000003 -0.000018 0.000104 0.000231 -0.000370 12 H 0.000000 -0.000009 -0.000007 0.000005 -0.000022 13 H -0.000000 0.000004 -0.000007 -0.000007 -0.000008 14 H 0.000000 0.000000 -0.000003 0.000000 -0.000000 15 H 0.000000 0.000003 0.000027 0.000000 0.000005 16 H -0.000003 -0.000017 0.000471 0.000043 -0.000142 17 H -0.000011 0.000139 -0.002530 -0.000178 0.000617 18 H 0.000002 -0.000004 0.000109 0.000002 -0.000005 19 C -0.024591 0.002051 -0.042183 0.474980 0.086282 20 C -0.016980 0.005391 0.001764 -0.052770 -0.044488 21 H 0.000323 -0.000267 0.001193 0.001090 0.005400 22 H -0.000171 -0.000272 -0.000264 -0.008484 -0.004226 23 H 0.003528 -0.000137 0.000209 0.005594 -0.005657 24 C 0.412944 0.387734 0.395977 -0.049597 -0.051583 25 H 0.531569 -0.028758 -0.027500 0.005596 -0.005511 26 H -0.028758 0.527962 -0.027647 -0.009276 -0.003185 27 H -0.027500 -0.027647 0.519028 0.001498 0.004755 28 H 0.005596 -0.009276 0.001498 0.525772 -0.033294 29 Br -0.005511 -0.003185 0.004755 -0.033294 35.752980 Mulliken charges: 1 1 C -0.433865 2 C 0.718176 3 C -0.493329 4 C -0.193526 5 C -0.572417 6 C 0.701839 7 C -0.171277 8 O -0.748704 9 C -0.475530 10 H 0.118571 11 H 0.124665 12 H 0.113623 13 H 0.081616 14 H 0.083397 15 H 0.081520 16 H 0.122984 17 H 0.118427 18 H 0.113217 19 C 0.210581 20 C -0.416965 21 H 0.175793 22 H 0.141129 23 H 0.146522 24 C -0.463279 25 H 0.148407 26 H 0.149210 27 H 0.167796 28 H 0.164023 29 Br -0.712602 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079237 2 C 0.718176 3 C -0.411809 4 C -0.110129 5 C -0.490801 6 C 0.701839 7 C -0.171277 8 O -0.748704 9 C -0.118670 19 C 0.374604 20 C 0.046478 24 C 0.002133 29 Br -0.712602 Electronic spatial extent (au): = 4925.3442 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2094 Y= 2.3453 Z= -1.8607 Tot= 6.0084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.6061 YY= -96.3378 ZZ= -104.7621 XY= 6.3409 XZ= 6.6941 YZ= -2.0681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0374 YY= 24.2308 ZZ= 15.8066 XY= 6.3409 XZ= 6.6941 YZ= -2.0681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9394 YYY= -4.1776 ZZZ= -6.7055 XYY= 32.1938 XXY= 28.5620 XXZ= 3.1404 XZZ= 45.9903 YZZ= -0.4498 YYZ= -2.9541 XYZ= 0.8624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5644.1850 YYYY= -1182.9077 ZZZZ= -494.8267 XXXY= 10.7169 XXXZ= 87.0522 YYYX= -12.3894 YYYZ= 4.7052 ZZZX= -31.0942 ZZZY= -0.8314 XXYY= -973.3444 XXZZ= -885.2118 YYZZ= -280.6509 XXYZ= -2.2989 YYXZ= -1.0419 ZZXY= -11.2604 N-N= 1.037688074031D+03 E-N=-9.420941587536D+03 KE= 3.073322591244D+03 B after Tr= -0.001656 0.007281 -0.001738 Rot= 0.999999 -0.000953 -0.000512 -0.000224 Ang= -0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 O,7,B7,2,A6,3,D5,0 C,6,B8,7,A7,2,D6,0 H,9,B9,6,A8,7,D7,0 H,9,B10,6,A9,7,D8,0 H,9,B11,6,A10,7,D9,0 H,5,B12,6,A11,7,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,4,A13,5,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 C,8,B18,2,A17,3,D16,0 C,19,B19,1,A18,2,D17,0 H,20,B20,19,A19,1,D18,0 H,20,B21,19,A20,21,D19,0 H,20,B22,19,A21,21,D20,0 C,19,B23,20,A22,21,D21,0 H,24,B24,19,A23,20,D22,0 H,24,B25,19,A24,20,D23,0 H,24,B26,19,A25,20,D24,0 H,19,B27,20,A26,21,D25,0 Br,19,B28,2,A27,3,D26,0 Variables: B1=1.50699403 B2=1.39353033 B3=1.39344459 B4=1.39566133 B5=1.39088801 B6=1.43172512 B7=1.30228253 B8=1.50534975 B9=1.09458319 B10=1.09430314 B11=1.09204097 B12=1.08669671 B13=1.08393211 B14=1.08666009 B15=1.09473751 B16=1.09349654 B17=1.09208741 B18=2.38939117 B19=1.4859889 B20=1.09362205 B21=1.08831313 B22=1.09067619 B23=1.48316205 B24=1.09054202 B25=1.0881476 B26=1.09715858 B27=1.0713475 B28=2.63832684 A1=120.73495594 A2=121.61387789 A3=118.86491014 A4=121.60086094 A5=120.03299576 A6=120.95266508 A7=118.9575454 A8=111.76788284 A9=111.41438612 A10=111.03475918 A11=118.9370091 A12=120.58300928 A13=119.48701553 A14=111.35993139 A15=112.05153546 A16=110.9083829 A17=116.59973342 A18=78.45710097 A19=107.20202935 A20=111.98570786 A21=111.28645475 A22=120.83954905 A23=111.3573389 A24=112.01783647 A25=108.2382374 A26=119.17460994 A27=162.57814282 D1=-178.76861854 D2=0.29908073 D3=-0.08394131 D4=-0.55505771 D5=-179.26851404 D6=-179.92023737 D7=-62.53435474 D8=56.04133318 D9=176.89776955 D10=-179.77472057 D11=-179.77866593 D12=-179.71544389 D13=121.64512281 D14=-119.68469322 D15=1.03124395 D16=102.93242996 D17=-160.15295158 D18=12.4954302 D19=118.67140812 D20=-118.25134436 D21=74.6024752 D22=40.12893245 D23=163.3285529 D24=-78.03568867 D25=-94.75703008 D26=-3.60268505 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FTS\RB3LYP\6-311+G(2d,p)\C11H16Br1O1(1-)\ESSELMAN \08-Jan-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) SCRF=(PCM,Solvent=Water) freq\\C11H16OBr(-1) TS 2 search (H2O)\\-1,1\C ,-0.0079002696,0.0005233402,0.0003547666\C,-0.0049315202,0.0013995413, 1.5073456142\C,1.1942647166,0.0027627533,2.2171718709\C,1.2185439467,- 0.0219115127,3.6101864126\C,0.0083797971,-0.0549465229,4.3046516492\C, -1.2133954839,-0.0619664003,3.6399823072\C,-1.2526073788,-0.0378243399 ,2.2084898612\O,-2.3834954521,-0.0540001755,1.5629123641\C,-2.50974775 86,-0.1051744872,4.4039729544\H,-3.118149317,0.7863399979,4.2218690667 \H,-3.1233537849,-0.9593634313,4.1017342228\H,-2.3291953769,-0.1750050 661,5.4787185143\H,0.0160388718,-0.0773442973,5.3910905152\H,2.1610472 897,-0.0168302595,4.1455091608\H,2.1306353795,0.0238703591,1.666177680 2\H,-0.542904536,-0.8680813159,-0.396818502\H,-0.5113204804,0.88038167 89,-0.4097087277\H,1.0113549147,-0.0172557502,-0.3913819775\C,-3.51103 5732,2.01846094,1.1850922782\C,-3.8450948421,1.6379939306,-0.211980513 2\H,-3.0926079082,0.9149285969,-0.5390112688\H,-4.8243330099,1.1684988 237,-0.2833417597\H,-3.8033007933,2.5006506772,-0.8780519407\C,-2.3725 29549,2.9237253573,1.4750399925\H,-2.3144116826,3.7342652688,0.7477647 653\H,-2.4258140902,3.337164333,2.4801738962\H,-1.4446223297,2.3429459 192,1.4012810199\H,-3.986791974,1.5028335759,1.9947649745\Br,-5.473489 7601,3.7354981694,1.5867461888\\Version=ES64L-G16RevC.01\State=1-A\HF= -3078.4599818\RMSD=5.799e-09\RMSF=4.408e-06\Dipole=2.2744278,-0.515886 5,-0.3856736\Quadrupole=-12.3576702,-5.317902,17.6755722,21.3178097,-4 .5324582,1.4186716\PG=C01 [X(C11H16Br1O1)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 6 hours 18 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 23 minutes 58.3 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 8 14:35:37 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" ------------------------------- C11H16OBr(-1) TS 2 search (H2O) ------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0079002696,0.0005233402,0.0003547666 C,0,-0.0049315202,0.0013995413,1.5073456142 C,0,1.1942647166,0.0027627533,2.2171718709 C,0,1.2185439467,-0.0219115127,3.6101864126 C,0,0.0083797971,-0.0549465229,4.3046516492 C,0,-1.2133954839,-0.0619664003,3.6399823072 C,0,-1.2526073788,-0.0378243399,2.2084898612 O,0,-2.3834954521,-0.0540001755,1.5629123641 C,0,-2.5097477586,-0.1051744872,4.4039729544 H,0,-3.118149317,0.7863399979,4.2218690667 H,0,-3.1233537849,-0.9593634313,4.1017342228 H,0,-2.3291953769,-0.1750050661,5.4787185143 H,0,0.0160388718,-0.0773442973,5.3910905152 H,0,2.1610472897,-0.0168302595,4.1455091608 H,0,2.1306353795,0.0238703591,1.6661776802 H,0,-0.542904536,-0.8680813159,-0.396818502 H,0,-0.5113204804,0.8803816789,-0.4097087277 H,0,1.0113549147,-0.0172557502,-0.3913819775 C,0,-3.511035732,2.01846094,1.1850922782 C,0,-3.8450948421,1.6379939306,-0.2119805132 H,0,-3.0926079082,0.9149285969,-0.5390112688 H,0,-4.8243330099,1.1684988237,-0.2833417597 H,0,-3.8033007933,2.5006506772,-0.8780519407 C,0,-2.372529549,2.9237253573,1.4750399925 H,0,-2.3144116826,3.7342652688,0.7477647653 H,0,-2.4258140902,3.337164333,2.4801738962 H,0,-1.4446223297,2.3429459192,1.4012810199 H,0,-3.986791974,1.5028335759,1.9947649745 Br,0,-5.4734897601,3.7354981694,1.5867461888 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0921 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3935 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4317 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3934 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3909 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4322 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.5053 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3023 calculate D2E/DX2 analytically ! ! R16 R(8,19) 2.3894 calculate D2E/DX2 analytically ! ! R17 R(8,21) 2.4207 calculate D2E/DX2 analytically ! ! R18 R(8,28) 2.2761 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0946 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.092 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.486 calculate D2E/DX2 analytically ! ! R23 R(19,24) 1.4832 calculate D2E/DX2 analytically ! ! R24 R(19,28) 1.0713 calculate D2E/DX2 analytically ! ! R25 R(19,29) 2.6383 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.0883 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.0907 calculate D2E/DX2 analytically ! ! R29 R(24,25) 1.0905 calculate D2E/DX2 analytically ! ! R30 R(24,26) 1.0881 calculate D2E/DX2 analytically ! ! R31 R(24,27) 1.0972 calculate D2E/DX2 analytically ! ! R32 R(28,29) 2.7132 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.3599 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 112.0515 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.9084 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 106.104 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.2436 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.9543 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.735 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.2083 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.033 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.6139 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 118.8991 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.487 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.8649 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 120.583 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 120.552 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.6009 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 119.4621 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 118.937 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1053 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.9356 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 118.9575 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 117.7795 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.9527 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 121.2677 calculate D2E/DX2 analytically ! ! A25 A(7,8,19) 118.5158 calculate D2E/DX2 analytically ! ! A26 A(7,8,21) 132.8327 calculate D2E/DX2 analytically ! ! A27 A(7,8,28) 120.6064 calculate D2E/DX2 analytically ! ! A28 A(19,8,21) 51.4853 calculate D2E/DX2 analytically ! ! A29 A(21,8,28) 71.6166 calculate D2E/DX2 analytically ! ! A30 A(6,9,10) 111.7679 calculate D2E/DX2 analytically ! ! A31 A(6,9,11) 111.4144 calculate D2E/DX2 analytically ! ! A32 A(6,9,12) 111.0348 calculate D2E/DX2 analytically ! ! A33 A(10,9,11) 106.1495 calculate D2E/DX2 analytically ! ! A34 A(10,9,12) 107.9215 calculate D2E/DX2 analytically ! ! A35 A(11,9,12) 108.3374 calculate D2E/DX2 analytically ! ! A36 A(8,19,20) 91.8723 calculate D2E/DX2 analytically ! ! A37 A(8,19,24) 97.8312 calculate D2E/DX2 analytically ! ! A38 A(8,19,29) 153.0518 calculate D2E/DX2 analytically ! ! A39 A(20,19,24) 120.8395 calculate D2E/DX2 analytically ! ! A40 A(20,19,28) 119.1746 calculate D2E/DX2 analytically ! ! A41 A(20,19,29) 98.195 calculate D2E/DX2 analytically ! ! A42 A(24,19,28) 119.1367 calculate D2E/DX2 analytically ! ! A43 A(24,19,29) 98.2787 calculate D2E/DX2 analytically ! ! A44 A(19,20,21) 107.202 calculate D2E/DX2 analytically ! ! A45 A(19,20,22) 111.9857 calculate D2E/DX2 analytically ! ! A46 A(19,20,23) 111.2865 calculate D2E/DX2 analytically ! ! A47 A(21,20,22) 108.317 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 108.2978 calculate D2E/DX2 analytically ! ! A49 A(22,20,23) 109.6117 calculate D2E/DX2 analytically ! ! A50 A(8,21,20) 101.9202 calculate D2E/DX2 analytically ! ! A51 A(19,24,25) 111.3573 calculate D2E/DX2 analytically ! ! A52 A(19,24,26) 112.0178 calculate D2E/DX2 analytically ! ! A53 A(19,24,27) 108.2382 calculate D2E/DX2 analytically ! ! A54 A(25,24,26) 109.6475 calculate D2E/DX2 analytically ! ! A55 A(25,24,27) 107.6698 calculate D2E/DX2 analytically ! ! A56 A(26,24,27) 107.7364 calculate D2E/DX2 analytically ! ! A57 A(8,28,29) 156.9666 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 121.6451 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -56.583 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -119.6847 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 62.0872 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 1.0312 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -177.1969 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.7686 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 1.2458 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.5551 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) 179.4594 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.8191 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.0277 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.5783 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.2685 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.2991 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.7787 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) -179.7154 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,14) 0.2068 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0839 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) 179.8207 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) 179.9938 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,13) -0.1016 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.1304 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.6703 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,7) -179.7747 calculate D2E/DX2 analytically ! ! D26 D(13,5,6,9) -0.2348 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.3713 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.475 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.9202 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) -0.074 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 117.9206 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -123.5037 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -2.6473 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -62.5344 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 56.0413 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) 176.8978 calculate D2E/DX2 analytically ! ! D37 D(2,7,8,19) -94.9096 calculate D2E/DX2 analytically ! ! D38 D(2,7,8,21) -32.4706 calculate D2E/DX2 analytically ! ! D39 D(2,7,8,28) -125.2647 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,19) 85.249 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,21) 147.688 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,28) 54.8939 calculate D2E/DX2 analytically ! ! D43 D(7,8,19,20) 137.6332 calculate D2E/DX2 analytically ! ! D44 D(7,8,19,24) 16.151 calculate D2E/DX2 analytically ! ! D45 D(7,8,19,29) -110.0949 calculate D2E/DX2 analytically ! ! D46 D(21,8,19,20) 13.8224 calculate D2E/DX2 analytically ! ! D47 D(21,8,19,24) -107.6598 calculate D2E/DX2 analytically ! ! D48 D(21,8,19,29) 126.0943 calculate D2E/DX2 analytically ! ! D49 D(7,8,21,20) -114.7706 calculate D2E/DX2 analytically ! ! D50 D(19,8,21,20) -19.3664 calculate D2E/DX2 analytically ! ! D51 D(28,8,21,20) 0.2857 calculate D2E/DX2 analytically ! ! D52 D(7,8,28,29) 102.2775 calculate D2E/DX2 analytically ! ! D53 D(21,8,28,29) -27.2013 calculate D2E/DX2 analytically ! ! D54 D(8,19,20,21) -25.668 calculate D2E/DX2 analytically ! ! D55 D(8,19,20,22) 93.0035 calculate D2E/DX2 analytically ! ! D56 D(8,19,20,23) -143.9193 calculate D2E/DX2 analytically ! ! D57 D(24,19,20,21) 74.6025 calculate D2E/DX2 analytically ! ! D58 D(24,19,20,22) -166.7261 calculate D2E/DX2 analytically ! ! D59 D(24,19,20,23) -43.6489 calculate D2E/DX2 analytically ! ! D60 D(28,19,20,21) -94.757 calculate D2E/DX2 analytically ! ! D61 D(28,19,20,22) 23.9144 calculate D2E/DX2 analytically ! ! D62 D(28,19,20,23) 146.9916 calculate D2E/DX2 analytically ! ! D63 D(29,19,20,21) 179.4006 calculate D2E/DX2 analytically ! ! D64 D(29,19,20,22) -61.928 calculate D2E/DX2 analytically ! ! D65 D(29,19,20,23) 61.1492 calculate D2E/DX2 analytically ! ! D66 D(8,19,24,25) 137.0515 calculate D2E/DX2 analytically ! ! D67 D(8,19,24,26) -99.7489 calculate D2E/DX2 analytically ! ! D68 D(8,19,24,27) 18.8869 calculate D2E/DX2 analytically ! ! D69 D(20,19,24,25) 40.1289 calculate D2E/DX2 analytically ! ! D70 D(20,19,24,26) 163.3286 calculate D2E/DX2 analytically ! ! D71 D(20,19,24,27) -78.0357 calculate D2E/DX2 analytically ! ! D72 D(28,19,24,25) -150.5076 calculate D2E/DX2 analytically ! ! D73 D(28,19,24,26) -27.308 calculate D2E/DX2 analytically ! ! D74 D(28,19,24,27) 91.3278 calculate D2E/DX2 analytically ! ! D75 D(29,19,24,25) -64.6232 calculate D2E/DX2 analytically ! ! D76 D(29,19,24,26) 58.5764 calculate D2E/DX2 analytically ! ! D77 D(29,19,24,27) 177.2122 calculate D2E/DX2 analytically ! ! D78 D(29,19,28,8) 176.3292 calculate D2E/DX2 analytically ! ! D79 D(19,20,21,8) 25.8963 calculate D2E/DX2 analytically ! ! D80 D(22,20,21,8) -95.122 calculate D2E/DX2 analytically ! ! D81 D(23,20,21,8) 146.0713 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007900 0.000523 0.000355 2 6 0 -0.004932 0.001400 1.507346 3 6 0 1.194265 0.002763 2.217172 4 6 0 1.218544 -0.021912 3.610186 5 6 0 0.008380 -0.054947 4.304652 6 6 0 -1.213395 -0.061966 3.639982 7 6 0 -1.252607 -0.037824 2.208490 8 8 0 -2.383495 -0.054000 1.562912 9 6 0 -2.509748 -0.105174 4.403973 10 1 0 -3.118149 0.786340 4.221869 11 1 0 -3.123354 -0.959363 4.101734 12 1 0 -2.329195 -0.175005 5.478719 13 1 0 0.016039 -0.077344 5.391091 14 1 0 2.161047 -0.016830 4.145509 15 1 0 2.130635 0.023870 1.666178 16 1 0 -0.542905 -0.868081 -0.396819 17 1 0 -0.511320 0.880382 -0.409709 18 1 0 1.011355 -0.017256 -0.391382 19 6 0 -3.511036 2.018461 1.185092 20 6 0 -3.845095 1.637994 -0.211981 21 1 0 -3.092608 0.914929 -0.539011 22 1 0 -4.824333 1.168499 -0.283342 23 1 0 -3.803301 2.500651 -0.878052 24 6 0 -2.372530 2.923725 1.475040 25 1 0 -2.314412 3.734265 0.747765 26 1 0 -2.425814 3.337164 2.480174 27 1 0 -1.444622 2.342946 1.401281 28 1 0 -3.986792 1.502834 1.994765 29 35 0 -5.473490 3.735498 1.586746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506994 0.000000 3 C 2.521802 1.393530 0.000000 4 C 3.812552 2.432977 1.393445 0.000000 5 C 4.304685 2.797905 2.401505 1.395661 0.000000 6 C 3.834581 2.452048 2.797393 2.432452 1.390888 7 C 2.535079 1.431725 2.447224 2.841055 2.446278 8 O 2.843943 2.379858 3.637533 4.143314 3.638434 9 C 5.065794 3.830915 4.302727 3.812767 2.520586 10 H 5.302107 4.204390 4.819722 4.453575 3.238796 11 H 5.239155 4.168750 4.808232 4.469062 3.266022 12 H 5.952452 4.604902 4.804587 4.012643 2.618607 13 H 5.391351 3.884600 3.386502 2.149584 1.086697 14 H 4.678348 3.413459 2.157206 1.083932 2.158879 15 H 2.710875 2.141583 1.086660 2.147831 3.386994 16 H 1.094738 2.161308 3.257157 4.458115 4.803012 17 H 1.093497 2.168902 3.252651 4.468347 4.834265 18 H 1.092087 2.153683 2.615035 4.006931 4.802094 19 C 4.212794 4.057727 5.221885 5.693253 5.139743 20 C 4.177375 4.514574 5.828371 6.557796 6.173757 21 H 3.262280 3.815214 5.177438 6.056364 5.832483 22 H 4.964139 5.272126 6.620803 7.286494 6.775073 23 H 4.628963 5.134587 6.387137 7.192116 6.922456 24 C 4.038722 3.761190 4.669561 5.111892 4.748465 25 H 4.451904 4.454767 5.328609 5.897804 5.692533 26 H 4.809260 4.234902 4.928730 5.083470 4.556362 27 H 3.084430 2.750781 3.620202 4.190975 4.036170 28 H 4.697466 4.283351 5.398428 5.659501 4.870693 29 Br 6.807301 6.622305 7.667444 7.936986 7.197595 6 7 8 9 10 6 C 0.000000 7 C 1.432233 0.000000 8 O 2.383992 1.302283 0.000000 9 C 1.505350 2.530827 2.844325 0.000000 10 H 2.164787 2.865866 2.883737 1.094583 0.000000 11 H 2.160203 2.816612 2.795119 1.094303 1.749840 12 H 2.153773 3.445614 3.918052 1.092041 1.768136 13 H 2.139655 3.426364 4.518103 2.711969 3.454876 14 H 3.412398 3.924987 5.227242 4.678775 5.340490 15 H 3.884046 3.426987 4.515983 5.389372 5.887500 16 H 4.170748 2.825002 2.809101 5.243863 5.540873 17 H 4.216744 2.871859 2.875646 5.304391 5.315629 18 H 4.604716 3.447504 3.917349 5.949901 6.243449 19 C 3.953962 3.221203 2.389391 3.984168 3.300681 20 C 4.965211 3.922759 2.854709 5.111635 4.573050 21 H 4.685056 3.441236 2.420691 5.080692 4.762685 22 H 5.472238 4.519034 3.295580 5.380564 4.832601 23 H 5.804072 4.740953 3.807938 6.030207 5.423789 24 C 3.865866 3.250069 2.979042 4.215651 3.559415 25 H 4.897809 4.182082 3.875589 5.305404 4.626625 26 H 3.790673 3.583403 3.513283 3.944331 3.165365 27 H 3.293760 2.521215 2.579333 4.017953 3.630349 28 H 3.584281 3.145643 2.276134 3.251405 2.495575 29 Br 6.065057 5.695645 4.889676 5.609929 4.603155 11 12 13 14 15 11 H 0.000000 12 H 1.772566 0.000000 13 H 3.506591 2.348902 0.000000 14 H 5.367977 4.686656 2.481168 0.000000 15 H 5.873933 5.870699 4.284476 2.479852 0.000000 16 H 5.186909 6.180059 5.868354 5.354318 3.492756 17 H 5.528155 6.252366 5.902933 5.356916 3.467398 18 H 6.178307 6.755904 5.867815 4.680296 2.342655 19 C 4.186232 4.964198 5.875634 6.714090 6.003190 20 C 5.086778 6.161897 7.017488 7.602625 6.468557 21 H 5.005041 6.163102 6.768633 7.100268 5.739261 22 H 5.162366 6.421219 7.561779 8.355553 7.313165 23 H 6.101827 7.052705 7.780460 8.194347 6.915139 24 C 4.747804 5.062949 5.481526 6.027569 5.359495 25 H 5.825260 6.137144 6.443589 6.756117 5.862504 26 H 4.645016 4.619084 5.108322 5.921311 5.692253 27 H 4.584303 4.873196 4.889777 5.108834 4.269748 28 H 3.353693 4.207220 5.482212 6.688124 6.302239 29 Br 5.821514 6.350281 7.690626 8.883321 8.461986 16 17 18 19 20 16 H 0.000000 17 H 1.748796 0.000000 18 H 1.771907 1.767662 0.000000 19 C 4.432197 3.582863 5.203982 0.000000 20 C 4.149583 3.424489 5.133921 1.485989 0.000000 21 H 3.114535 2.584755 4.211089 2.089354 1.093622 22 H 4.742485 4.324472 5.955916 2.145573 1.088313 23 H 4.712762 3.698885 5.455054 2.138806 1.090676 24 C 4.607513 3.345389 4.856292 1.483162 2.582168 25 H 5.062598 3.568688 5.141234 2.137089 2.767391 26 H 5.431991 4.248822 5.595721 2.143343 3.485575 27 H 3.789057 2.507953 3.849158 2.102877 2.976884 28 H 4.816770 4.271749 5.743330 1.071347 2.215417 29 Br 7.031226 6.063056 7.749152 2.638327 3.207275 21 22 23 24 25 21 H 0.000000 22 H 1.768767 0.000000 23 H 1.770465 1.780678 0.000000 24 C 2.934311 3.490568 2.786241 0.000000 25 H 3.195316 3.734440 2.526237 1.090542 0.000000 26 H 3.927763 4.253589 3.724903 1.088148 1.780826 27 H 2.918874 3.954709 3.283838 1.097159 1.766179 28 H 2.750494 2.450107 3.046701 2.212440 3.054694 29 Br 4.259467 3.241623 3.223292 3.207399 3.268588 26 27 28 29 26 H 0.000000 27 H 1.764998 0.000000 28 H 2.457039 2.742378 0.000000 29 Br 3.200814 4.266775 2.713216 0.000000 Stoichiometry C11H16BrO(1-) Framework group C1[X(C11H16BrO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417008 2.487836 0.151174 2 6 0 -2.725844 1.025533 -0.042009 3 6 0 -3.842667 0.623929 -0.772316 4 6 0 -4.159580 -0.722467 -0.941050 5 6 0 -3.337201 -1.686618 -0.356262 6 6 0 -2.214353 -1.334234 0.385094 7 6 0 -1.877780 0.045940 0.567106 8 8 0 -0.837581 0.401632 1.265253 9 6 0 -1.341776 -2.386487 1.015531 10 1 0 -0.322594 -2.360735 0.617138 11 1 0 -1.250350 -2.235233 2.095467 12 1 0 -1.745410 -3.386173 0.841576 13 1 0 -3.576946 -2.739384 -0.479211 14 1 0 -5.030550 -1.016225 -1.515528 15 1 0 -4.478647 1.383222 -1.219345 16 1 0 -2.377923 2.750184 1.213293 17 1 0 -1.442968 2.760133 -0.264559 18 1 0 -3.173979 3.112617 -0.327679 19 6 0 1.289705 0.486075 0.180489 20 6 0 1.636824 1.764488 0.853787 21 1 0 0.696712 2.266581 1.098942 22 1 0 2.188667 1.601710 1.777583 23 1 0 2.211199 2.416140 0.194228 24 6 0 0.802870 0.472305 -1.220429 25 1 0 1.347910 1.187590 -1.837341 26 1 0 0.867921 -0.518667 -1.665185 27 1 0 -0.253200 0.769750 -1.219892 28 1 0 1.228328 -0.411044 0.762894 29 35 0 3.740952 -0.384324 -0.260603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0718864 0.2316341 0.2092891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 501 symmetry adapted cartesian basis functions of A symmetry. There are 473 symmetry adapted basis functions of A symmetry. 473 basis functions, 732 primitive gaussians, 501 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1037.6880740306 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.13D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316710/Gau-28251.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 15417867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1237 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 5.51D-14 for 1930 1889. Error on total polarization charges = 0.03040 SCF Done: E(RB3LYP) = -3078.45998180 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 473 NBasis= 473 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 473 NOA= 63 NOB= 63 NVA= 410 NVB= 410 **** Warning!!: The largest alpha MO coefficient is 0.19364638D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.87D-14 1.11D-09 XBig12= 6.23D+02 2.00D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.87D-14 1.11D-09 XBig12= 5.47D+01 1.38D+00. 87 vectors produced by pass 2 Test12= 2.87D-14 1.11D-09 XBig12= 1.59D+00 1.69D-01. 87 vectors produced by pass 3 Test12= 2.87D-14 1.11D-09 XBig12= 1.10D-02 9.64D-03. 87 vectors produced by pass 4 Test12= 2.87D-14 1.11D-09 XBig12= 2.61D-05 3.87D-04. 82 vectors produced by pass 5 Test12= 2.87D-14 1.11D-09 XBig12= 4.57D-08 1.90D-05. 32 vectors produced by pass 6 Test12= 2.87D-14 1.11D-09 XBig12= 7.38D-11 6.24D-07. 3 vectors produced by pass 7 Test12= 2.87D-14 1.11D-09 XBig12= 1.06D-13 2.45D-08. 1 vectors produced by pass 8 Test12= 2.87D-14 1.11D-09 XBig12= 2.04D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 553 with 90 vectors. Isotropic polarizability for W= 0.000000 314.80 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74364 -62.39837 -56.21631 -56.21516 -56.21512 Alpha occ. eigenvalues -- -19.04968 -10.24883 -10.19336 -10.16924 -10.16687 Alpha occ. eigenvalues -- -10.15382 -10.15341 -10.15305 -10.15283 -10.15176 Alpha occ. eigenvalues -- -10.15169 -10.14788 -8.61670 -6.44190 -6.43826 Alpha occ. eigenvalues -- -6.43813 -2.55315 -2.55217 -2.55208 -2.54918 Alpha occ. eigenvalues -- -2.54917 -0.95932 -0.82794 -0.80697 -0.76635 Alpha occ. eigenvalues -- -0.72818 -0.70638 -0.69204 -0.66565 -0.66046 Alpha occ. eigenvalues -- -0.58491 -0.56052 -0.55711 -0.47745 -0.47300 Alpha occ. eigenvalues -- -0.46347 -0.44851 -0.42605 -0.42125 -0.41336 Alpha occ. eigenvalues -- -0.40095 -0.39662 -0.39117 -0.38985 -0.38152 Alpha occ. eigenvalues -- -0.37353 -0.36491 -0.36107 -0.34274 -0.33132 Alpha occ. eigenvalues -- -0.32878 -0.30185 -0.26151 -0.24962 -0.24889 Alpha occ. eigenvalues -- -0.22970 -0.21971 -0.17934 Alpha virt. eigenvalues -- -0.07117 0.00071 0.00576 0.01215 0.01671 Alpha virt. eigenvalues -- 0.02128 0.02762 0.03039 0.03575 0.04340 Alpha virt. eigenvalues -- 0.04353 0.05112 0.05761 0.06049 0.06535 Alpha virt. eigenvalues -- 0.06717 0.07152 0.07482 0.07781 0.08658 Alpha virt. eigenvalues -- 0.09001 0.09401 0.09927 0.10102 0.10501 Alpha virt. eigenvalues -- 0.11280 0.11645 0.12380 0.12670 0.13359 Alpha virt. eigenvalues -- 0.13841 0.14357 0.15006 0.15344 0.15578 Alpha virt. eigenvalues -- 0.16042 0.16241 0.16752 0.17348 0.17823 Alpha virt. eigenvalues -- 0.18112 0.18983 0.19782 0.20384 0.20628 Alpha virt. eigenvalues -- 0.20793 0.20866 0.21559 0.21818 0.22212 Alpha virt. eigenvalues -- 0.22628 0.22716 0.23056 0.23920 0.24395 Alpha virt. eigenvalues -- 0.24647 0.24839 0.25318 0.25769 0.26357 Alpha virt. eigenvalues -- 0.26819 0.27312 0.27824 0.28466 0.28894 Alpha virt. eigenvalues -- 0.29758 0.30355 0.30838 0.31042 0.31928 Alpha virt. eigenvalues -- 0.32582 0.33277 0.33496 0.35287 0.35983 Alpha virt. eigenvalues -- 0.36428 0.37678 0.37853 0.38388 0.39085 Alpha virt. eigenvalues -- 0.39654 0.40455 0.40876 0.41439 0.42212 Alpha virt. eigenvalues -- 0.43070 0.43460 0.43967 0.45003 0.45129 Alpha virt. eigenvalues -- 0.47638 0.48314 0.49208 0.50571 0.51570 Alpha virt. eigenvalues -- 0.52156 0.52625 0.53012 0.53301 0.53989 Alpha virt. eigenvalues -- 0.54453 0.54735 0.54903 0.56084 0.56821 Alpha virt. eigenvalues -- 0.57823 0.57997 0.58514 0.59132 0.60008 Alpha virt. eigenvalues -- 0.60505 0.61590 0.62266 0.62753 0.63454 Alpha virt. eigenvalues -- 0.64376 0.64648 0.65622 0.66558 0.66902 Alpha virt. eigenvalues -- 0.67692 0.67990 0.68065 0.68943 0.69246 Alpha virt. eigenvalues -- 0.69856 0.70725 0.71048 0.71633 0.72486 Alpha virt. eigenvalues -- 0.72919 0.73368 0.74975 0.75035 0.75210 Alpha virt. eigenvalues -- 0.76794 0.77561 0.78058 0.79549 0.80797 Alpha virt. eigenvalues -- 0.81630 0.82278 0.83096 0.84093 0.84872 Alpha virt. eigenvalues -- 0.86108 0.86434 0.87813 0.88863 0.89882 Alpha virt. eigenvalues -- 0.91262 0.93493 0.94256 0.95271 0.95923 Alpha virt. eigenvalues -- 0.97766 1.00377 1.01009 1.02052 1.03441 Alpha virt. eigenvalues -- 1.04197 1.05318 1.07190 1.08137 1.09214 Alpha virt. eigenvalues -- 1.10447 1.11228 1.11772 1.14860 1.15173 Alpha virt. eigenvalues -- 1.16613 1.18192 1.19925 1.20862 1.21051 Alpha virt. eigenvalues -- 1.22171 1.22564 1.23885 1.26051 1.26417 Alpha virt. eigenvalues -- 1.29068 1.30145 1.30437 1.31124 1.31512 Alpha virt. eigenvalues -- 1.33511 1.33807 1.34974 1.35304 1.35880 Alpha virt. eigenvalues -- 1.36704 1.38144 1.38813 1.39700 1.39968 Alpha virt. eigenvalues -- 1.43657 1.44882 1.45478 1.46228 1.48572 Alpha virt. eigenvalues -- 1.49419 1.50495 1.53692 1.55443 1.55851 Alpha virt. eigenvalues -- 1.57625 1.61859 1.62263 1.66149 1.72313 Alpha virt. eigenvalues -- 1.73121 1.74603 1.75959 1.76827 1.77815 Alpha virt. eigenvalues -- 1.79088 1.81095 1.82114 1.82969 1.84801 Alpha virt. eigenvalues -- 1.87178 1.87987 1.89160 1.90667 1.91058 Alpha virt. eigenvalues -- 1.92882 1.94218 1.95080 1.98316 1.98636 Alpha virt. eigenvalues -- 1.99712 2.01184 2.01967 2.03143 2.06422 Alpha virt. eigenvalues -- 2.07987 2.08472 2.09614 2.10462 2.13429 Alpha virt. eigenvalues -- 2.16451 2.18638 2.22194 2.23244 2.23447 Alpha virt. eigenvalues -- 2.24197 2.24960 2.25898 2.26985 2.27519 Alpha virt. eigenvalues -- 2.30029 2.34007 2.34424 2.35032 2.36008 Alpha virt. eigenvalues -- 2.37452 2.38375 2.39045 2.40242 2.42564 Alpha virt. eigenvalues -- 2.43772 2.45458 2.46358 2.49951 2.53399 Alpha virt. eigenvalues -- 2.56333 2.57543 2.58547 2.66963 2.67374 Alpha virt. eigenvalues -- 2.68453 2.69437 2.70362 2.71694 2.72425 Alpha virt. eigenvalues -- 2.73284 2.73912 2.75152 2.78495 2.78979 Alpha virt. eigenvalues -- 2.79579 2.80186 2.83210 2.83925 2.86238 Alpha virt. eigenvalues -- 2.87978 2.89082 2.92749 2.95044 2.95382 Alpha virt. eigenvalues -- 2.96276 3.00521 3.05662 3.10391 3.11419 Alpha virt. eigenvalues -- 3.12303 3.14308 3.16780 3.17899 3.19133 Alpha virt. eigenvalues -- 3.20271 3.20543 3.21190 3.22536 3.23961 Alpha virt. eigenvalues -- 3.26605 3.27099 3.29661 3.30967 3.31646 Alpha virt. eigenvalues -- 3.32273 3.33934 3.36624 3.38768 3.39913 Alpha virt. eigenvalues -- 3.40725 3.43400 3.43761 3.46169 3.47800 Alpha virt. eigenvalues -- 3.48918 3.50752 3.51292 3.51992 3.53064 Alpha virt. eigenvalues -- 3.53776 3.54556 3.54859 3.56750 3.58549 Alpha virt. eigenvalues -- 3.60196 3.61157 3.62042 3.62541 3.63028 Alpha virt. eigenvalues -- 3.64396 3.65029 3.67056 3.68781 3.69796 Alpha virt. eigenvalues -- 3.70264 3.72598 3.74507 3.77287 3.77711 Alpha virt. eigenvalues -- 3.80490 3.83922 3.85210 3.87541 3.88359 Alpha virt. eigenvalues -- 3.92023 3.96193 3.96731 4.00632 4.07970 Alpha virt. eigenvalues -- 4.08546 4.14057 4.15230 4.20825 4.21601 Alpha virt. eigenvalues -- 4.22882 4.23355 4.24275 4.24497 4.28097 Alpha virt. eigenvalues -- 4.30898 4.37327 4.39343 4.42112 4.50939 Alpha virt. eigenvalues -- 4.62099 4.64707 4.68269 4.86793 4.88525 Alpha virt. eigenvalues -- 5.23238 5.29672 5.49231 6.05230 6.26628 Alpha virt. eigenvalues -- 6.27786 6.32336 6.34799 6.37832 6.81807 Alpha virt. eigenvalues -- 6.92642 7.05231 7.16268 7.35466 7.41507 Alpha virt. eigenvalues -- 7.62876 7.64220 7.73927 23.69219 23.80183 Alpha virt. eigenvalues -- 23.95228 23.97159 24.01303 24.06019 24.10117 Alpha virt. eigenvalues -- 24.13024 24.19822 24.20185 24.29148 48.06646 Alpha virt. eigenvalues -- 50.15942 289.84453 289.85753 289.952191020.87650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.946292 0.199655 -0.299325 -0.054796 0.204725 -0.687781 2 C 0.199655 8.572641 -1.007974 0.730040 -0.551865 0.782853 3 C -0.299325 -1.007974 7.750981 -0.301093 0.224797 -0.776867 4 C -0.054796 0.730040 -0.301093 6.090260 -0.385068 0.979596 5 C 0.204725 -0.551865 0.224797 -0.385068 7.621178 -1.425761 6 C -0.687781 0.782853 -0.776867 0.979596 -1.425761 9.955884 7 C 0.164135 -2.796266 0.433428 -1.228379 0.863446 -4.054670 8 O -0.125583 -0.087526 -0.025259 0.005915 -0.002198 -0.044170 9 C -0.136742 -0.465922 0.142665 -0.002280 -0.303927 0.547060 10 H -0.001640 0.035518 0.010919 -0.002776 -0.020840 -0.024667 11 H 0.002379 0.015220 -0.002046 -0.002012 -0.006023 -0.024268 12 H 0.000428 -0.006683 -0.004915 0.012776 -0.012971 -0.088886 13 H -0.002806 -0.031624 0.052318 -0.062388 0.401134 -0.066641 14 H 0.001104 0.017217 -0.073628 0.448949 -0.075238 0.021420 15 H 0.012000 -0.065991 0.393552 -0.062725 0.052133 -0.034632 16 H 0.427707 -0.061276 -0.039966 -0.002383 0.001141 0.020734 17 H 0.377528 0.020635 0.025781 0.000101 0.004367 0.026842 18 H 0.425575 -0.083660 -0.013013 0.012023 -0.005321 -0.005225 19 C -0.066690 0.098359 -0.008341 0.035140 -0.093099 0.398461 20 C 0.035837 0.005949 0.017210 -0.009481 0.011648 -0.155982 21 H 0.003723 -0.034973 -0.005868 -0.000195 0.001887 0.020098 22 H 0.000218 -0.003254 0.000162 -0.000074 0.000502 0.001927 23 H -0.001430 0.004375 0.000373 0.000123 -0.000418 -0.001820 24 C 0.012036 -0.073059 -0.007822 -0.009617 0.066781 -0.080519 25 H 0.000745 -0.005913 -0.004949 0.000698 0.000060 0.006302 26 H 0.000991 -0.004454 0.000375 -0.000338 0.001753 -0.002530 27 H -0.005806 0.062235 0.011263 0.000923 -0.003747 0.008273 28 H 0.002225 0.009510 -0.000636 0.000167 0.001628 0.007486 29 Br -0.000840 0.008058 0.001208 0.000420 0.001710 -0.004355 7 8 9 10 11 12 1 C 0.164135 -0.125583 -0.136742 -0.001640 0.002379 0.000428 2 C -2.796266 -0.087526 -0.465922 0.035518 0.015220 -0.006683 3 C 0.433428 -0.025259 0.142665 0.010919 -0.002046 -0.004915 4 C -1.228379 0.005915 -0.002280 -0.002776 -0.002012 0.012776 5 C 0.863446 -0.002198 -0.303927 -0.020840 -0.006023 -0.012971 6 C -4.054670 -0.044170 0.547060 -0.024667 -0.024268 -0.088886 7 C 13.247969 0.324111 -0.431446 -0.053297 -0.022834 0.039919 8 O 0.324111 8.828001 -0.089610 0.003165 -0.000275 0.000625 9 C -0.431446 -0.089610 5.949725 0.406381 0.402806 0.428409 10 H -0.053297 0.003165 0.406381 0.594740 -0.041384 -0.028717 11 H -0.022834 -0.000275 0.402806 -0.041384 0.582618 -0.028629 12 H 0.039919 0.000625 0.428409 -0.028717 -0.028629 0.570888 13 H 0.019348 -0.001338 0.012296 0.000311 0.000327 0.004285 14 H -0.001393 0.000161 0.001308 0.000019 0.000018 -0.000085 15 H 0.030422 -0.001307 -0.002746 -0.000002 -0.000003 0.000001 16 H 0.018188 -0.000241 0.000776 -0.000005 -0.000006 0.000001 17 H -0.104500 0.002186 0.000009 -0.000005 -0.000001 -0.000000 18 H 0.036018 0.000623 0.000483 0.000000 0.000001 -0.000001 19 C -0.599761 0.153664 0.084153 0.003562 0.000748 -0.001182 20 C 0.145593 -0.091246 -0.023193 0.001109 0.000596 0.000022 21 H 0.027299 -0.018733 0.000574 -0.000051 0.000012 0.000000 22 H -0.002438 0.001672 -0.000020 0.000008 -0.000009 -0.000000 23 H -0.004234 0.002766 -0.000036 0.000009 -0.000001 0.000000 24 C 0.191195 -0.056267 -0.041838 -0.004120 -0.001840 0.001125 25 H 0.002823 0.001517 -0.000145 0.000019 -0.000003 0.000000 26 H -0.000567 0.002979 -0.001741 0.000631 -0.000018 -0.000009 27 H -0.043520 -0.022258 0.000302 -0.000454 0.000104 -0.000007 28 H -0.009816 -0.029702 -0.006858 0.000763 0.000231 0.000005 29 Br -0.019496 0.017031 0.005087 0.002232 -0.000370 -0.000022 13 14 15 16 17 18 1 C -0.002806 0.001104 0.012000 0.427707 0.377528 0.425575 2 C -0.031624 0.017217 -0.065991 -0.061276 0.020635 -0.083660 3 C 0.052318 -0.073628 0.393552 -0.039966 0.025781 -0.013013 4 C -0.062388 0.448949 -0.062725 -0.002383 0.000101 0.012023 5 C 0.401134 -0.075238 0.052133 0.001141 0.004367 -0.005321 6 C -0.066641 0.021420 -0.034632 0.020734 0.026842 -0.005225 7 C 0.019348 -0.001393 0.030422 0.018188 -0.104500 0.036018 8 O -0.001338 0.000161 -0.001307 -0.000241 0.002186 0.000623 9 C 0.012296 0.001308 -0.002746 0.000776 0.000009 0.000483 10 H 0.000311 0.000019 -0.000002 -0.000005 -0.000005 0.000000 11 H 0.000327 0.000018 -0.000003 -0.000006 -0.000001 0.000001 12 H 0.004285 -0.000085 0.000001 0.000001 -0.000000 -0.000001 13 H 0.598994 -0.005258 -0.000677 -0.000003 -0.000003 0.000001 14 H -0.005258 0.587453 -0.005403 0.000017 0.000019 -0.000085 15 H -0.000677 -0.005403 0.599032 0.000372 0.000361 0.004298 16 H -0.000003 0.000017 0.000372 0.584068 -0.043262 -0.028845 17 H -0.000003 0.000019 0.000361 -0.043262 0.596854 -0.028024 18 H 0.000001 -0.000085 0.004298 -0.028845 -0.028024 0.571799 19 C 0.000852 -0.000013 -0.000484 -0.005121 0.018202 -0.001379 20 C -0.000068 0.000008 0.000147 0.001155 -0.007404 0.000707 21 H -0.000000 0.000000 -0.000002 0.001034 -0.000863 0.000052 22 H -0.000000 0.000000 0.000000 -0.000031 0.000084 -0.000002 23 H 0.000000 -0.000000 0.000000 -0.000033 0.000081 0.000003 24 C -0.000656 0.000015 0.000100 0.002644 -0.005455 0.000650 25 H -0.000000 0.000000 0.000000 -0.000003 -0.000011 0.000002 26 H 0.000004 0.000000 0.000003 -0.000017 0.000139 -0.000004 27 H -0.000007 -0.000003 0.000027 0.000471 -0.002530 0.000109 28 H -0.000007 0.000000 0.000000 0.000043 -0.000178 0.000002 29 Br -0.000008 -0.000000 0.000005 -0.000142 0.000617 -0.000005 19 20 21 22 23 24 1 C -0.066690 0.035837 0.003723 0.000218 -0.001430 0.012036 2 C 0.098359 0.005949 -0.034973 -0.003254 0.004375 -0.073059 3 C -0.008341 0.017210 -0.005868 0.000162 0.000373 -0.007822 4 C 0.035140 -0.009481 -0.000195 -0.000074 0.000123 -0.009617 5 C -0.093099 0.011648 0.001887 0.000502 -0.000418 0.066781 6 C 0.398461 -0.155982 0.020098 0.001927 -0.001820 -0.080519 7 C -0.599761 0.145593 0.027299 -0.002438 -0.004234 0.191195 8 O 0.153664 -0.091246 -0.018733 0.001672 0.002766 -0.056267 9 C 0.084153 -0.023193 0.000574 -0.000020 -0.000036 -0.041838 10 H 0.003562 0.001109 -0.000051 0.000008 0.000009 -0.004120 11 H 0.000748 0.000596 0.000012 -0.000009 -0.000001 -0.001840 12 H -0.001182 0.000022 0.000000 -0.000000 0.000000 0.001125 13 H 0.000852 -0.000068 -0.000000 -0.000000 0.000000 -0.000656 14 H -0.000013 0.000008 0.000000 0.000000 -0.000000 0.000015 15 H -0.000484 0.000147 -0.000002 0.000000 0.000000 0.000100 16 H -0.005121 0.001155 0.001034 -0.000031 -0.000033 0.002644 17 H 0.018202 -0.007404 -0.000863 0.000084 0.000081 -0.005455 18 H -0.001379 0.000707 0.000052 -0.000002 0.000003 0.000650 19 C 5.381410 -0.005720 -0.045566 0.002498 -0.023255 -0.033558 20 C -0.005720 5.435844 0.414660 0.379467 0.412647 -0.045457 21 H -0.045566 0.414660 0.510989 -0.026090 -0.027733 -0.003787 22 H 0.002498 0.379467 -0.026090 0.539804 -0.028541 0.006406 23 H -0.023255 0.412647 -0.027733 -0.028541 0.536656 -0.019595 24 C -0.033558 -0.045457 -0.003787 0.006406 -0.019595 5.470444 25 H -0.024591 -0.016980 0.000323 -0.000171 0.003528 0.412944 26 H 0.002051 0.005391 -0.000267 -0.000272 -0.000137 0.387734 27 H -0.042183 0.001764 0.001193 -0.000264 0.000209 0.395977 28 H 0.474980 -0.052770 0.001090 -0.008484 0.005594 -0.049597 29 Br 0.086282 -0.044488 0.005400 -0.004226 -0.005657 -0.051583 25 26 27 28 29 1 C 0.000745 0.000991 -0.005806 0.002225 -0.000840 2 C -0.005913 -0.004454 0.062235 0.009510 0.008058 3 C -0.004949 0.000375 0.011263 -0.000636 0.001208 4 C 0.000698 -0.000338 0.000923 0.000167 0.000420 5 C 0.000060 0.001753 -0.003747 0.001628 0.001710 6 C 0.006302 -0.002530 0.008273 0.007486 -0.004355 7 C 0.002823 -0.000567 -0.043520 -0.009816 -0.019496 8 O 0.001517 0.002979 -0.022258 -0.029702 0.017031 9 C -0.000145 -0.001741 0.000302 -0.006858 0.005087 10 H 0.000019 0.000631 -0.000454 0.000763 0.002232 11 H -0.000003 -0.000018 0.000104 0.000231 -0.000370 12 H 0.000000 -0.000009 -0.000007 0.000005 -0.000022 13 H -0.000000 0.000004 -0.000007 -0.000007 -0.000008 14 H 0.000000 0.000000 -0.000003 0.000000 -0.000000 15 H 0.000000 0.000003 0.000027 0.000000 0.000005 16 H -0.000003 -0.000017 0.000471 0.000043 -0.000142 17 H -0.000011 0.000139 -0.002530 -0.000178 0.000617 18 H 0.000002 -0.000004 0.000109 0.000002 -0.000005 19 C -0.024591 0.002051 -0.042183 0.474980 0.086282 20 C -0.016980 0.005391 0.001764 -0.052770 -0.044488 21 H 0.000323 -0.000267 0.001193 0.001090 0.005400 22 H -0.000171 -0.000272 -0.000264 -0.008484 -0.004226 23 H 0.003528 -0.000137 0.000209 0.005594 -0.005657 24 C 0.412944 0.387734 0.395977 -0.049597 -0.051583 25 H 0.531569 -0.028758 -0.027500 0.005596 -0.005511 26 H -0.028758 0.527962 -0.027647 -0.009276 -0.003185 27 H -0.027500 -0.027647 0.519027 0.001498 0.004755 28 H 0.005596 -0.009276 0.001498 0.525772 -0.033294 29 Br -0.005511 -0.003185 0.004755 -0.033294 35.752980 Mulliken charges: 1 1 C -0.433865 2 C 0.718175 3 C -0.493329 4 C -0.193526 5 C -0.572416 6 C 0.701839 7 C -0.171277 8 O -0.748704 9 C -0.475530 10 H 0.118571 11 H 0.124665 12 H 0.113624 13 H 0.081616 14 H 0.083397 15 H 0.081520 16 H 0.122984 17 H 0.118427 18 H 0.113217 19 C 0.210581 20 C -0.416965 21 H 0.175793 22 H 0.141129 23 H 0.146522 24 C -0.463279 25 H 0.148407 26 H 0.149210 27 H 0.167796 28 H 0.164023 29 Br -0.712602 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079237 2 C 0.718175 3 C -0.411809 4 C -0.110129 5 C -0.490801 6 C 0.701839 7 C -0.171277 8 O -0.748704 9 C -0.118670 19 C 0.374604 20 C 0.046478 24 C 0.002133 29 Br -0.712602 APT charges: 1 1 C 0.139434 2 C -0.230185 3 C 0.116974 4 C -0.384835 5 C 0.063814 6 C -0.137766 7 C 0.819805 8 O -1.616548 9 C 0.154280 10 H -0.047134 11 H -0.041667 12 H -0.039891 13 H 0.001381 14 H 0.009267 15 H -0.002672 16 H -0.043613 17 H -0.020924 18 H -0.043740 19 C 1.949400 20 C -0.125822 21 H 0.039017 22 H -0.007868 23 H -0.008658 24 C -0.221989 25 H 0.018824 26 H 0.013032 27 H 0.148095 28 H -0.108590 29 Br -1.391419 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031157 2 C -0.230185 3 C 0.114302 4 C -0.375569 5 C 0.065195 6 C -0.137766 7 C 0.819805 8 O -1.616548 9 C 0.025588 19 C 1.840809 20 C -0.103331 24 C -0.042038 29 Br -1.391419 Electronic spatial extent (au): = 4925.3442 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2094 Y= 2.3453 Z= -1.8607 Tot= 6.0084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.6061 YY= -96.3378 ZZ= -104.7621 XY= 6.3409 XZ= 6.6941 YZ= -2.0681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0374 YY= 24.2308 ZZ= 15.8066 XY= 6.3409 XZ= 6.6941 YZ= -2.0681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9395 YYY= -4.1776 ZZZ= -6.7055 XYY= 32.1938 XXY= 28.5620 XXZ= 3.1404 XZZ= 45.9903 YZZ= -0.4498 YYZ= -2.9541 XYZ= 0.8624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5644.1852 YYYY= -1182.9077 ZZZZ= -494.8267 XXXY= 10.7170 XXXZ= 87.0523 YYYX= -12.3894 YYYZ= 4.7052 ZZZX= -31.0942 ZZZY= -0.8314 XXYY= -973.3444 XXZZ= -885.2118 YYZZ= -280.6509 XXYZ= -2.2989 YYXZ= -1.0419 ZZXY= -11.2604 N-N= 1.037688074031D+03 E-N=-9.420941593181D+03 KE= 3.073322593431D+03 Exact polarizability: 474.788 0.932 262.028 19.231 3.155 207.593 Approx polarizability: 461.002 -0.135 283.065 23.402 4.765 231.626 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -296.3042 -11.4636 -0.0125 -0.0123 -0.0096 5.1802 Low frequencies --- 9.7760 29.0502 30.6631 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 643.4164891 63.8161136 82.2944785 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 -- -296.3035 28.9939 30.6060 Red. masses -- 7.5222 4.0310 4.4834 Frc consts -- 0.3891 0.0020 0.0025 IR Inten -- 1605.0271 1.5409 1.9003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.16 0.03 0.08 -0.08 0.01 -0.03 2 6 -0.04 -0.00 0.01 -0.09 0.02 0.05 0.00 -0.01 -0.04 3 6 -0.01 -0.01 -0.02 -0.11 -0.02 0.11 0.05 -0.07 -0.08 4 6 -0.02 -0.01 -0.03 -0.03 -0.04 0.07 0.13 -0.09 -0.07 5 6 -0.01 -0.01 -0.02 0.07 -0.00 -0.02 0.14 -0.04 -0.01 6 6 -0.04 -0.01 0.01 0.09 0.04 -0.08 0.09 0.02 0.03 7 6 -0.06 -0.00 0.08 0.00 0.05 -0.03 0.02 0.04 0.01 8 8 -0.15 -0.02 0.14 0.01 0.10 -0.07 -0.01 0.10 0.03 9 6 -0.02 -0.00 0.00 0.21 0.07 -0.19 0.10 0.07 0.10 10 1 -0.02 0.02 0.02 0.16 0.10 -0.33 0.10 0.06 0.10 11 1 -0.03 -0.02 0.01 0.35 0.08 -0.21 0.10 0.14 0.09 12 1 0.00 -0.01 -0.01 0.23 0.06 -0.14 0.11 0.06 0.16 13 1 -0.00 -0.01 -0.04 0.14 -0.02 -0.06 0.19 -0.06 -0.00 14 1 -0.01 -0.01 -0.04 -0.05 -0.07 0.12 0.17 -0.14 -0.11 15 1 0.00 -0.00 -0.04 -0.19 -0.05 0.18 0.04 -0.11 -0.12 16 1 -0.03 0.01 0.00 -0.11 0.00 0.09 -0.13 0.01 -0.03 17 1 -0.00 -0.02 0.02 -0.20 0.10 0.03 -0.08 0.06 0.01 18 1 0.00 0.01 -0.01 -0.23 0.01 0.15 -0.09 -0.03 -0.06 19 6 0.59 -0.08 -0.18 0.02 0.02 -0.04 -0.01 0.06 0.04 20 6 0.17 -0.02 -0.07 0.02 0.06 -0.11 0.07 -0.03 0.18 21 1 -0.04 -0.41 -0.09 0.02 0.09 -0.16 0.10 0.03 0.18 22 1 0.15 0.08 -0.03 -0.00 0.11 -0.09 0.01 -0.16 0.19 23 1 -0.01 0.22 0.03 0.04 0.01 -0.14 0.15 -0.02 0.27 24 6 0.19 -0.01 -0.05 0.03 -0.04 -0.04 -0.01 0.25 0.04 25 1 -0.01 0.02 -0.18 0.08 -0.12 -0.08 0.02 0.30 0.13 26 1 0.05 0.01 -0.11 -0.04 -0.07 0.02 -0.03 0.30 -0.08 27 1 0.19 -0.03 0.33 0.05 0.04 -0.07 0.00 0.27 0.07 28 1 -0.08 0.07 0.00 -0.01 0.06 0.01 -0.07 0.01 -0.05 29 35 -0.08 0.03 0.01 -0.01 -0.06 0.05 -0.08 -0.06 -0.04 4 5 6 A A A Frequencies -- 50.1937 80.6283 96.3824 Red. masses -- 3.8464 5.3808 3.8152 Frc consts -- 0.0057 0.0206 0.0209 IR Inten -- 1.0724 2.3611 12.9923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.24 0.05 0.06 -0.09 -0.02 0.15 2 6 -0.06 -0.02 -0.05 -0.14 0.03 0.01 -0.03 -0.02 0.04 3 6 -0.12 -0.03 0.05 -0.08 -0.01 -0.06 -0.01 -0.01 -0.01 4 6 -0.16 -0.03 0.13 0.01 -0.03 -0.11 0.02 -0.01 -0.06 5 6 -0.13 -0.02 0.10 0.01 0.01 -0.06 -0.01 -0.02 -0.03 6 6 -0.06 -0.01 -0.00 -0.05 0.06 0.01 -0.05 -0.03 0.02 7 6 -0.03 -0.01 -0.07 -0.11 0.07 0.02 -0.02 -0.03 0.02 8 8 0.00 0.01 -0.13 -0.13 0.10 0.04 -0.01 -0.04 0.01 9 6 -0.03 0.00 -0.03 -0.05 0.10 0.08 -0.13 -0.04 0.11 10 1 -0.06 -0.03 -0.12 -0.04 0.09 0.11 -0.04 0.04 0.33 11 1 0.06 0.04 -0.05 -0.09 0.16 0.08 -0.37 -0.13 0.15 12 1 -0.06 0.00 0.04 -0.03 0.08 0.12 -0.05 -0.04 -0.05 13 1 -0.15 -0.02 0.16 0.07 -0.00 -0.08 -0.02 -0.01 -0.05 14 1 -0.21 -0.03 0.22 0.06 -0.07 -0.17 0.04 0.00 -0.11 15 1 -0.14 -0.03 0.08 -0.09 -0.04 -0.08 -0.00 -0.00 0.00 16 1 -0.01 0.04 -0.13 -0.29 0.02 0.07 -0.08 -0.11 0.17 17 1 -0.02 -0.05 -0.14 -0.24 0.12 0.10 -0.12 0.06 0.15 18 1 -0.02 -0.02 -0.14 -0.26 0.02 0.05 -0.13 -0.02 0.22 19 6 0.05 -0.00 -0.03 0.03 -0.10 0.10 -0.00 0.16 -0.13 20 6 0.05 -0.10 0.15 0.03 -0.09 0.08 0.01 0.15 -0.13 21 1 0.05 -0.07 0.11 0.01 -0.21 0.26 0.00 0.16 -0.15 22 1 -0.05 -0.23 0.19 0.20 -0.07 -0.02 -0.02 0.15 -0.11 23 1 0.15 -0.06 0.28 -0.16 -0.00 0.01 0.02 0.15 -0.12 24 6 0.12 0.18 -0.05 0.01 -0.15 0.11 0.00 0.18 -0.12 25 1 0.13 0.29 0.07 0.02 -0.20 0.07 -0.03 0.23 -0.10 26 1 0.17 0.25 -0.19 -0.03 -0.17 0.16 0.02 0.20 -0.15 27 1 0.11 0.15 -0.06 0.02 -0.11 0.12 -0.01 0.15 -0.09 28 1 -0.01 -0.07 -0.14 0.05 -0.09 0.13 -0.01 0.15 -0.14 29 35 0.06 0.00 0.01 0.13 -0.00 -0.06 0.06 -0.05 0.02 7 8 9 A A A Frequencies -- 114.0350 131.6180 146.5365 Red. masses -- 2.0112 1.0831 2.1476 Frc consts -- 0.0154 0.0111 0.0272 IR Inten -- 6.5433 1.0941 8.9127 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.07 -0.00 -0.01 0.03 0.05 0.00 -0.09 2 6 0.00 -0.02 -0.03 0.00 -0.01 -0.00 -0.01 0.00 0.01 3 6 -0.02 -0.01 -0.00 0.02 0.00 -0.02 0.00 0.00 -0.01 4 6 -0.05 -0.01 0.03 0.01 0.00 -0.02 -0.00 0.00 0.01 5 6 -0.04 -0.01 0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.02 -0.02 -0.02 -0.01 0.01 -0.01 0.00 0.02 7 6 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.05 0.01 0.09 8 8 -0.03 -0.02 0.01 -0.00 -0.02 -0.00 -0.10 0.01 0.15 9 6 0.01 -0.03 -0.06 -0.01 -0.01 0.00 0.06 -0.00 -0.09 10 1 0.04 0.11 0.04 -0.16 -0.37 -0.40 0.02 0.02 -0.22 11 1 -0.11 -0.17 -0.03 0.44 0.32 -0.09 0.19 -0.02 -0.10 12 1 0.10 -0.04 -0.23 -0.30 0.02 0.46 0.06 -0.00 -0.07 13 1 -0.04 -0.01 0.01 -0.04 -0.00 0.02 0.03 -0.00 -0.03 14 1 -0.07 -0.01 0.06 0.01 0.01 -0.03 0.00 -0.00 -0.00 15 1 -0.01 -0.01 -0.00 0.03 0.00 -0.04 0.03 -0.00 -0.05 16 1 -0.05 0.03 -0.08 -0.03 -0.03 0.03 -0.08 0.12 -0.11 17 1 0.08 -0.07 0.00 0.01 -0.00 0.06 0.12 -0.11 0.02 18 1 0.09 -0.02 -0.16 0.01 -0.00 0.01 0.15 0.00 -0.26 19 6 0.03 0.11 0.10 0.00 0.03 0.00 -0.03 0.04 -0.03 20 6 0.05 0.15 0.02 0.01 0.03 -0.01 -0.05 0.03 -0.01 21 1 0.04 -0.01 0.32 0.00 -0.02 0.08 -0.06 0.03 -0.05 22 1 0.35 0.21 -0.14 0.09 0.05 -0.06 -0.09 0.02 0.01 23 1 -0.25 0.26 -0.13 -0.08 0.07 -0.05 -0.02 0.03 0.01 24 6 -0.00 0.02 0.12 -0.00 0.02 0.01 -0.06 0.04 -0.01 25 1 0.14 -0.17 0.02 0.04 -0.04 -0.02 -0.39 0.35 0.06 26 1 -0.21 -0.05 0.25 -0.08 0.00 0.03 0.32 0.12 -0.15 27 1 0.06 0.25 0.09 0.02 0.10 0.00 -0.20 -0.42 0.08 28 1 0.06 0.15 0.17 0.00 0.03 0.01 -0.04 0.03 -0.04 29 35 0.00 -0.02 -0.02 0.00 -0.00 0.00 0.04 -0.02 -0.00 10 11 12 A A A Frequencies -- 163.0968 176.5331 202.1509 Red. masses -- 1.1633 1.2109 1.6150 Frc consts -- 0.0182 0.0222 0.0389 IR Inten -- 3.0372 4.4304 18.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.02 0.01 -0.02 -0.00 -0.01 0.04 2 6 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 3 6 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 4 6 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 5 6 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.02 6 6 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 -0.03 7 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.03 -0.00 -0.05 8 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.04 0.01 -0.07 9 6 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 0.04 10 1 -0.03 -0.05 -0.05 0.02 0.04 0.02 -0.00 -0.03 0.08 11 1 0.03 0.02 -0.02 -0.00 -0.00 0.01 -0.05 0.08 0.04 12 1 -0.05 -0.00 0.03 0.04 0.01 -0.02 -0.04 0.01 0.09 13 1 0.00 -0.00 -0.02 0.03 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.02 15 1 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.04 0.00 0.06 16 1 0.52 -0.08 -0.04 0.30 -0.03 -0.02 -0.08 -0.03 0.05 17 1 -0.23 0.11 -0.52 -0.10 0.05 -0.27 0.04 -0.02 0.13 18 1 -0.28 -0.01 0.38 -0.12 0.01 0.20 0.04 0.01 0.00 19 6 0.02 0.03 0.05 -0.03 -0.02 -0.06 0.02 0.03 0.04 20 6 -0.01 0.05 0.02 -0.01 -0.06 -0.00 -0.07 0.06 0.04 21 1 -0.02 0.12 -0.17 -0.02 -0.30 0.45 -0.12 -0.10 0.19 22 1 -0.17 0.09 0.12 0.38 -0.10 -0.24 0.08 0.11 -0.04 23 1 0.13 -0.03 0.06 -0.40 0.16 -0.12 -0.26 0.18 -0.01 24 6 0.03 -0.01 0.05 -0.05 0.03 -0.05 0.13 -0.05 0.01 25 1 -0.02 0.03 0.04 -0.08 0.07 -0.03 -0.13 0.23 0.10 26 1 0.10 -0.00 0.05 -0.04 0.05 -0.09 0.59 0.01 -0.06 27 1 0.01 -0.08 0.04 -0.06 0.00 -0.02 -0.01 -0.52 -0.05 28 1 0.02 0.04 0.06 -0.03 -0.04 -0.09 0.04 0.04 0.06 29 35 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 225.9968 236.3427 281.2110 Red. masses -- 2.0744 2.8285 2.7410 Frc consts -- 0.0624 0.0931 0.1277 IR Inten -- 21.3086 0.9641 22.7743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.08 0.00 0.11 0.11 -0.06 0.10 2 6 0.00 -0.01 -0.03 0.06 0.00 -0.09 0.03 -0.01 -0.10 3 6 -0.02 -0.01 -0.00 0.13 -0.01 -0.20 -0.03 0.01 -0.03 4 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.04 5 6 -0.01 -0.00 -0.01 -0.13 0.01 0.20 -0.04 -0.03 -0.03 6 6 0.01 -0.01 -0.04 -0.05 0.01 0.08 0.01 -0.01 -0.11 7 6 0.02 -0.00 -0.04 0.01 0.00 -0.01 -0.02 -0.03 -0.10 8 8 0.02 0.01 -0.04 0.01 0.00 -0.02 -0.08 -0.08 0.00 9 6 -0.04 -0.03 0.00 0.06 -0.00 -0.10 0.10 0.19 0.08 10 1 -0.04 -0.09 0.02 0.04 0.19 -0.15 0.13 0.30 0.16 11 1 -0.06 -0.01 -0.00 0.11 -0.20 -0.07 0.00 0.43 0.06 12 1 -0.09 -0.01 0.02 0.17 -0.02 -0.26 0.27 0.09 0.24 13 1 -0.02 -0.00 0.01 -0.23 0.01 0.35 -0.08 -0.03 0.02 14 1 -0.04 -0.01 0.03 -0.00 -0.00 0.00 -0.14 0.01 0.14 15 1 -0.03 -0.01 0.03 0.22 -0.01 -0.34 -0.06 0.01 0.02 16 1 -0.03 -0.04 0.02 -0.06 -0.20 0.16 0.15 -0.26 0.14 17 1 -0.04 0.03 0.01 -0.14 0.21 0.11 0.12 -0.05 0.13 18 1 -0.06 -0.02 0.04 -0.19 -0.00 0.27 0.14 0.08 0.23 19 6 -0.01 0.01 0.03 0.00 -0.00 0.00 0.04 -0.01 -0.01 20 6 0.25 -0.01 -0.05 -0.01 0.00 0.01 -0.03 0.01 -0.00 21 1 0.37 0.18 0.02 -0.01 -0.03 0.03 -0.06 -0.01 -0.10 22 1 0.32 -0.07 -0.10 0.02 0.01 -0.01 -0.11 0.03 0.05 23 1 0.30 -0.15 -0.13 -0.04 0.02 -0.00 0.02 0.01 0.04 24 6 -0.11 -0.01 0.06 0.02 -0.01 0.00 -0.09 0.02 0.04 25 1 -0.39 0.22 0.08 -0.05 0.05 0.02 -0.16 0.02 -0.01 26 1 0.17 0.05 -0.02 0.11 0.00 -0.02 -0.16 0.02 0.02 27 1 -0.22 -0.37 0.16 -0.02 -0.12 0.00 -0.09 0.02 0.16 28 1 -0.00 0.02 0.04 0.01 -0.00 0.01 0.02 0.00 0.00 29 35 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 293.2507 318.0650 335.6524 Red. masses -- 2.8693 3.9996 2.9993 Frc consts -- 0.1454 0.2384 0.1991 IR Inten -- 3.4368 11.5285 74.7939 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.09 0.06 0.12 -0.09 0.10 -0.06 0.03 -0.02 2 6 -0.12 -0.02 0.09 0.02 -0.03 -0.13 0.06 0.00 -0.05 3 6 -0.05 -0.01 -0.02 -0.03 -0.01 -0.04 0.03 0.00 -0.01 4 6 0.03 -0.02 -0.10 -0.03 -0.03 0.08 -0.04 0.01 0.06 5 6 -0.03 -0.02 -0.00 0.06 0.02 0.02 -0.01 -0.01 -0.02 6 6 -0.10 -0.01 0.11 0.11 0.00 -0.05 0.03 -0.01 -0.08 7 6 -0.12 -0.01 0.06 0.02 0.03 -0.05 0.00 -0.01 -0.01 8 8 -0.03 0.05 -0.08 -0.14 0.30 0.06 -0.09 -0.10 0.19 9 6 0.06 0.06 -0.01 -0.08 -0.16 -0.02 0.01 0.04 0.02 10 1 0.02 0.25 -0.09 -0.05 -0.39 0.03 0.03 0.02 0.07 11 1 0.13 0.00 -0.00 -0.12 -0.23 -0.01 -0.05 0.15 0.01 12 1 0.19 0.01 -0.05 -0.29 -0.07 -0.07 0.03 0.02 0.08 13 1 0.02 -0.02 -0.08 0.04 0.01 0.08 -0.04 -0.00 0.01 14 1 0.13 -0.04 -0.25 -0.10 -0.09 0.21 -0.11 0.04 0.15 15 1 0.00 -0.01 -0.10 -0.08 -0.03 0.01 0.01 0.01 0.03 16 1 0.31 -0.10 0.06 0.20 -0.35 0.16 -0.09 -0.00 -0.01 17 1 0.20 -0.33 -0.01 0.13 -0.09 0.13 -0.09 0.14 -0.01 18 1 0.27 0.09 0.12 0.15 0.08 0.28 -0.12 -0.04 0.01 19 6 -0.08 0.03 0.02 -0.03 -0.00 -0.01 -0.16 0.02 0.02 20 6 0.10 -0.00 -0.01 -0.02 -0.01 0.01 0.10 -0.02 -0.03 21 1 0.19 0.14 0.05 -0.03 -0.02 0.01 0.24 0.16 0.14 22 1 0.14 -0.07 -0.04 -0.03 -0.04 0.01 0.22 -0.13 -0.12 23 1 0.15 -0.09 -0.05 -0.02 -0.00 0.02 0.11 -0.13 -0.12 24 6 0.10 -0.02 -0.04 0.02 -0.01 -0.03 0.18 -0.03 -0.10 25 1 0.19 -0.05 0.01 0.08 -0.07 -0.03 0.40 -0.10 0.01 26 1 0.17 -0.04 0.02 -0.05 -0.03 0.01 0.24 -0.06 -0.01 27 1 0.09 -0.03 -0.21 0.04 0.07 -0.06 0.19 0.04 -0.41 28 1 -0.09 0.03 0.03 -0.11 0.01 0.00 -0.21 0.03 0.02 29 35 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 19 20 21 A A A Frequencies -- 405.0532 495.4162 497.4170 Red. masses -- 2.1148 5.6931 3.7841 Frc consts -- 0.2044 0.8233 0.5516 IR Inten -- 1.4277 11.5619 3.4266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.02 0.25 0.01 -0.10 -0.19 -0.07 2 6 0.00 0.00 0.00 -0.02 0.17 -0.04 0.07 -0.15 -0.01 3 6 0.00 0.00 0.00 -0.01 0.14 0.01 0.00 0.13 0.02 4 6 0.00 0.00 0.00 0.14 0.08 0.08 -0.06 0.20 -0.04 5 6 0.00 -0.00 0.00 0.04 -0.09 0.02 -0.06 0.13 -0.07 6 6 0.00 -0.00 -0.00 0.03 -0.21 0.07 -0.01 -0.11 0.06 7 6 0.00 -0.00 0.00 -0.15 -0.07 -0.11 0.04 -0.12 0.04 8 8 0.00 -0.01 -0.00 -0.20 -0.05 -0.14 -0.00 0.12 -0.01 9 6 -0.00 -0.00 0.00 0.17 -0.23 0.12 0.14 -0.06 0.09 10 1 -0.00 -0.01 -0.00 0.15 -0.19 0.09 0.12 0.11 0.06 11 1 0.00 0.01 -0.00 0.19 -0.23 0.12 0.16 0.04 0.08 12 1 -0.01 -0.00 0.01 0.21 -0.25 0.13 0.31 -0.14 0.18 13 1 -0.00 0.00 0.00 -0.12 -0.04 -0.12 -0.16 0.17 -0.22 14 1 -0.00 0.00 0.00 0.14 0.08 0.06 -0.07 0.22 -0.04 15 1 0.00 0.00 0.00 -0.12 0.03 -0.03 0.10 0.28 0.14 16 1 -0.01 0.01 -0.00 0.00 0.26 0.01 -0.17 -0.12 -0.08 17 1 -0.01 0.01 -0.01 0.01 0.29 0.00 -0.15 -0.03 -0.07 18 1 -0.02 -0.00 -0.00 -0.00 0.23 0.02 -0.22 -0.37 -0.11 19 6 0.02 0.17 -0.11 -0.01 0.00 0.01 0.00 -0.00 -0.00 20 6 0.04 0.04 0.16 0.02 0.00 -0.01 -0.00 -0.00 0.00 21 1 0.06 0.05 0.23 0.03 0.03 -0.02 -0.01 -0.01 0.00 22 1 -0.07 -0.29 0.17 0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.17 0.19 0.43 0.04 -0.02 -0.01 -0.01 0.00 0.00 24 6 -0.06 -0.13 -0.10 0.00 -0.00 0.01 -0.00 -0.00 -0.00 25 1 -0.14 -0.30 -0.38 -0.00 0.00 0.01 0.00 -0.00 -0.00 26 1 -0.06 -0.27 0.22 0.01 -0.00 0.01 -0.00 0.00 -0.00 27 1 -0.08 -0.19 -0.11 -0.00 -0.02 0.01 0.00 0.00 0.00 28 1 0.01 0.17 -0.11 -0.12 0.03 0.04 0.00 0.00 0.00 29 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 23 24 A A A Frequencies -- 503.5247 567.6756 582.0815 Red. masses -- 3.1788 5.2958 3.3703 Frc consts -- 0.4748 1.0055 0.6728 IR Inten -- 2.7953 0.5537 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.02 0.11 0.02 -0.00 0.01 0.01 2 6 -0.16 -0.01 0.24 0.18 0.01 0.12 -0.03 0.01 0.03 3 6 0.06 0.02 -0.10 0.25 -0.11 0.15 0.10 -0.00 -0.18 4 6 -0.00 0.03 -0.01 0.00 -0.05 0.02 -0.16 0.01 0.23 5 6 -0.08 0.02 0.10 -0.16 -0.24 -0.11 0.11 -0.00 -0.16 6 6 0.17 -0.04 -0.23 -0.16 -0.11 -0.10 -0.01 -0.00 0.02 7 6 0.00 -0.02 -0.00 0.01 -0.05 0.02 -0.12 0.01 0.16 8 8 -0.01 0.02 -0.01 -0.05 0.23 -0.04 0.06 -0.01 -0.08 9 6 0.03 -0.02 0.02 -0.07 0.08 -0.05 -0.00 -0.01 0.01 10 1 0.12 -0.20 0.25 -0.07 0.23 -0.04 0.01 -0.05 0.05 11 1 -0.21 0.19 0.01 -0.09 0.25 -0.07 -0.03 0.03 0.01 12 1 -0.03 -0.02 0.13 0.14 -0.03 0.09 -0.03 -0.00 0.05 13 1 -0.28 0.04 0.33 -0.17 -0.24 -0.13 0.30 -0.01 -0.45 14 1 0.00 0.03 -0.02 -0.08 0.29 -0.03 -0.23 -0.00 0.34 15 1 0.25 0.03 -0.34 0.27 -0.09 0.15 0.29 -0.02 -0.47 16 1 0.12 0.27 -0.09 -0.04 0.26 -0.02 -0.01 -0.03 0.02 17 1 -0.00 -0.28 -0.17 -0.04 0.25 -0.03 -0.00 0.03 0.03 18 1 0.05 -0.03 -0.12 -0.11 -0.11 -0.07 -0.01 0.02 0.05 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 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.01 22 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 23 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 26 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 27 1 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 28 1 -0.01 -0.00 0.00 -0.02 0.01 0.01 0.03 -0.00 -0.00 29 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 679.9147 748.0430 787.3712 Red. masses -- 5.2126 1.2088 4.8324 Frc consts -- 1.4198 0.3985 1.7651 IR Inten -- 2.5355 93.6230 10.0511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.22 -0.03 -0.00 -0.00 0.01 0.03 -0.00 -0.04 2 6 0.03 -0.05 0.04 -0.02 0.00 0.02 0.11 -0.00 -0.16 3 6 0.14 0.07 0.08 0.03 -0.00 -0.05 -0.06 0.00 0.10 4 6 0.26 0.09 0.19 0.05 -0.00 -0.07 0.07 -0.00 -0.10 5 6 0.14 0.02 0.09 0.03 -0.00 -0.05 -0.07 0.01 0.10 6 6 0.01 0.07 0.01 -0.01 0.00 0.02 0.11 -0.00 -0.17 7 6 -0.12 -0.04 -0.08 -0.02 -0.00 0.03 -0.25 0.01 0.37 8 8 -0.18 -0.07 -0.13 0.01 -0.00 -0.01 0.06 -0.01 -0.10 9 6 -0.14 0.15 -0.10 -0.00 0.00 0.01 0.03 -0.00 -0.04 10 1 -0.14 0.06 -0.10 -0.02 0.04 -0.05 0.14 -0.24 0.24 11 1 -0.13 0.05 -0.09 0.05 -0.04 0.01 -0.26 0.23 -0.05 12 1 -0.28 0.22 -0.20 0.02 -0.00 -0.03 -0.09 0.02 0.10 13 1 0.13 0.04 0.04 -0.22 0.01 0.32 -0.06 0.01 0.11 14 1 0.28 0.09 0.17 -0.45 0.02 0.67 0.03 -0.00 -0.04 15 1 0.13 0.03 0.04 -0.22 0.01 0.33 -0.07 0.00 0.11 16 1 -0.09 -0.12 -0.06 0.02 0.06 -0.01 -0.13 -0.31 0.04 17 1 -0.10 -0.15 -0.08 -0.00 -0.06 -0.03 0.01 0.32 0.14 18 1 -0.14 -0.37 -0.09 0.02 -0.00 -0.03 -0.07 -0.01 0.11 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 20 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.06 -0.02 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 23 1 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 24 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.02 0.00 0.02 25 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 26 1 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.05 27 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.01 -0.01 0.08 28 1 -0.17 0.04 0.05 0.00 -0.00 -0.00 -0.26 0.07 0.06 29 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 802.0053 860.2541 879.4297 Red. masses -- 1.1588 3.8670 2.3587 Frc consts -- 0.4391 1.6861 1.0748 IR Inten -- 43.0379 51.7082 71.1527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.06 0.05 0.04 0.01 0.01 0.01 2 6 -0.01 0.01 -0.02 0.09 -0.05 0.06 0.01 -0.01 0.01 3 6 -0.02 0.03 -0.00 0.12 -0.16 0.09 0.01 -0.02 0.01 4 6 0.04 0.01 0.02 -0.19 -0.06 -0.13 -0.02 -0.01 -0.01 5 6 -0.01 -0.03 0.01 0.04 0.21 0.02 0.01 0.03 0.00 6 6 0.00 -0.02 -0.02 0.06 0.10 0.03 0.01 0.01 0.01 7 6 -0.03 -0.00 0.03 -0.06 -0.02 -0.02 -0.00 -0.01 -0.01 8 8 -0.00 0.01 0.02 -0.16 -0.05 -0.10 -0.03 -0.00 -0.01 9 6 -0.01 0.00 -0.01 0.07 -0.01 0.04 0.00 0.00 0.00 10 1 -0.00 0.02 0.01 0.07 -0.21 0.04 -0.00 0.00 -0.01 11 1 -0.03 0.05 -0.02 0.06 -0.20 0.07 0.01 -0.01 0.00 12 1 0.00 -0.01 0.02 -0.14 0.10 -0.09 -0.01 0.01 -0.01 13 1 -0.04 -0.02 -0.01 0.24 0.15 0.15 0.02 0.02 0.04 14 1 0.04 0.01 0.02 -0.19 -0.06 -0.12 -0.01 -0.03 -0.01 15 1 -0.04 -0.00 -0.02 0.27 0.02 0.17 0.03 0.00 0.00 16 1 -0.01 -0.06 0.00 -0.04 0.22 -0.00 -0.01 0.05 -0.00 17 1 0.00 -0.01 0.01 -0.02 0.22 -0.04 -0.01 0.04 -0.01 18 1 -0.00 0.01 0.02 -0.08 -0.17 -0.04 -0.01 -0.03 -0.01 19 6 0.02 -0.02 -0.00 0.02 -0.04 0.02 -0.04 0.16 -0.08 20 6 -0.01 0.03 0.03 -0.00 0.04 0.04 -0.03 -0.16 -0.13 21 1 0.09 0.20 0.05 0.07 0.17 0.03 -0.05 -0.22 -0.06 22 1 0.10 0.04 -0.04 0.09 0.10 -0.00 -0.13 -0.44 -0.13 23 1 0.03 -0.08 -0.06 0.02 -0.06 -0.05 -0.00 -0.02 0.03 24 6 -0.02 -0.01 -0.03 -0.04 -0.01 -0.04 0.08 0.05 0.18 25 1 0.07 0.00 0.06 0.05 0.01 0.06 -0.01 -0.06 -0.04 26 1 0.06 0.02 -0.08 0.03 0.03 -0.12 0.14 -0.09 0.52 27 1 -0.00 0.05 -0.17 -0.02 0.03 -0.15 0.04 -0.07 0.15 28 1 0.87 -0.22 -0.22 0.31 -0.11 -0.06 0.45 0.05 -0.23 29 35 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 902.1677 905.1849 916.7529 Red. masses -- 1.3168 1.2969 2.5784 Frc consts -- 0.6315 0.6261 1.2768 IR Inten -- 0.0954 4.0787 21.4793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 0.00 0.01 0.00 -0.08 -0.12 -0.05 2 6 0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.11 -0.01 3 6 -0.06 0.00 0.09 -0.00 0.00 -0.01 0.11 -0.03 0.07 4 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 5 6 0.07 -0.00 -0.10 0.00 0.01 0.01 -0.08 -0.10 -0.05 6 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.10 -0.02 7 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.17 -0.03 8 8 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.03 0.00 9 6 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.12 -0.05 0.08 10 1 -0.05 0.08 -0.09 -0.01 0.02 -0.00 0.12 -0.34 0.06 11 1 0.09 -0.08 0.02 -0.01 0.02 -0.01 0.11 -0.36 0.12 12 1 0.04 -0.01 -0.05 0.01 -0.00 0.01 -0.15 0.08 -0.10 13 1 -0.38 0.02 0.57 0.02 0.01 -0.02 -0.07 -0.10 -0.06 14 1 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.09 0.39 -0.07 15 1 0.36 -0.02 -0.55 -0.02 0.00 0.02 0.11 -0.03 0.08 16 1 -0.05 -0.11 0.01 0.00 0.03 -0.00 0.06 -0.38 0.01 17 1 0.01 0.11 0.05 -0.00 0.02 -0.01 0.03 -0.35 0.06 18 1 -0.03 -0.00 0.05 -0.00 -0.01 -0.01 0.09 0.15 0.06 19 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.00 0.00 -0.01 20 6 -0.00 0.00 0.00 -0.09 0.05 0.00 -0.02 -0.00 -0.01 21 1 0.01 0.02 0.01 0.21 0.43 0.29 0.03 0.05 0.04 22 1 0.01 -0.01 -0.01 0.11 -0.28 -0.17 0.01 -0.05 -0.03 23 1 0.01 -0.01 0.00 0.15 -0.15 0.00 0.02 -0.03 -0.00 24 6 0.00 -0.00 -0.00 0.10 -0.05 0.02 0.01 0.00 0.01 25 1 -0.01 0.01 -0.00 -0.19 0.13 -0.02 -0.02 0.01 -0.01 26 1 -0.01 0.00 -0.02 -0.25 0.03 -0.19 -0.03 -0.00 0.02 27 1 0.01 0.00 0.03 0.11 0.08 0.55 0.01 0.00 0.06 28 1 -0.01 0.00 0.00 -0.05 0.00 -0.02 0.03 -0.01 -0.03 29 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 945.5876 960.7573 994.9416 Red. masses -- 1.3064 1.1690 1.6455 Frc consts -- 0.6882 0.6358 0.9597 IR Inten -- 4.4852 1.2967 18.1133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.08 0.03 -0.06 2 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.01 3 6 -0.05 0.00 0.07 0.00 -0.00 -0.00 0.07 -0.09 0.05 4 6 0.06 -0.00 -0.08 -0.00 0.00 0.00 0.02 0.01 0.02 5 6 -0.04 0.00 0.07 0.00 0.00 -0.00 0.02 0.13 0.01 6 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.00 7 6 0.03 -0.00 -0.04 -0.00 0.00 0.00 0.01 0.00 0.00 8 8 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 9 6 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.05 -0.08 -0.04 10 1 0.02 -0.03 0.04 0.00 0.00 0.00 -0.04 0.30 0.02 11 1 -0.05 0.04 -0.01 0.00 -0.00 0.00 -0.04 0.33 -0.09 12 1 -0.02 0.00 0.03 -0.00 -0.00 0.00 0.33 -0.28 0.24 13 1 0.30 -0.01 -0.45 -0.00 0.00 0.01 -0.01 0.14 0.01 14 1 -0.33 0.02 0.49 0.01 0.00 -0.01 0.03 0.01 0.01 15 1 0.31 -0.02 -0.47 -0.01 -0.00 0.01 0.05 -0.12 0.05 16 1 -0.03 -0.06 0.01 0.00 -0.00 -0.00 0.12 -0.31 0.02 17 1 0.01 0.05 0.03 0.00 0.00 0.00 0.08 -0.27 0.11 18 1 -0.02 0.00 0.03 -0.00 -0.00 0.00 0.17 0.45 0.12 19 6 0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.03 0.04 -0.07 -0.01 -0.00 -0.00 21 1 -0.00 -0.01 0.00 -0.04 -0.16 0.11 0.01 0.02 0.01 22 1 -0.00 -0.01 -0.00 -0.17 -0.36 -0.02 0.01 -0.01 -0.01 23 1 0.00 0.01 0.01 0.13 0.35 0.33 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 -0.04 -0.07 0.03 -0.00 0.00 0.00 25 1 0.00 0.00 0.01 0.18 0.13 0.44 0.01 -0.01 0.01 26 1 -0.00 0.00 -0.01 0.02 0.11 -0.35 0.01 0.00 0.01 27 1 0.00 0.00 -0.00 0.03 0.16 -0.11 -0.01 -0.00 -0.03 28 1 -0.00 0.01 0.01 0.13 0.17 0.27 -0.02 0.01 0.01 29 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1036.5445 1050.2230 1052.4237 Red. masses -- 1.8849 1.4995 1.5325 Frc consts -- 1.1932 0.9745 1.0001 IR Inten -- 1.8839 473.0730 15.4505 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 0.06 0.02 0.00 -0.03 -0.03 0.00 0.05 2 6 0.03 0.07 0.00 -0.02 -0.00 0.02 0.03 -0.00 -0.05 3 6 -0.02 -0.02 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 0.01 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 5 6 0.03 -0.00 0.01 0.00 0.02 -0.01 -0.02 0.01 0.03 6 6 -0.05 0.05 -0.03 -0.01 0.00 0.02 0.07 -0.00 -0.11 7 6 -0.04 0.17 -0.03 -0.01 -0.01 -0.03 -0.03 0.00 0.03 8 8 0.00 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 9 6 -0.02 -0.13 -0.02 0.02 -0.00 -0.01 -0.08 0.00 0.11 10 1 0.01 0.21 0.07 0.04 -0.05 0.06 -0.27 0.35 -0.39 11 1 -0.00 0.26 -0.07 -0.07 0.05 -0.01 0.45 -0.32 0.10 12 1 0.35 -0.33 0.27 -0.03 0.01 0.03 0.18 -0.05 -0.20 13 1 0.11 -0.03 0.09 -0.03 0.02 0.01 0.09 0.01 -0.15 14 1 -0.01 0.02 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.02 15 1 -0.08 -0.09 -0.07 -0.02 -0.03 0.03 0.03 -0.02 -0.05 16 1 -0.11 0.26 -0.02 -0.06 -0.13 0.01 0.12 0.22 -0.01 17 1 -0.09 0.15 -0.14 0.02 0.13 0.06 -0.03 -0.23 -0.11 18 1 -0.16 -0.52 -0.14 -0.03 0.01 0.05 0.07 0.02 -0.09 19 6 -0.00 -0.00 0.00 -0.11 0.01 0.04 -0.03 0.00 0.01 20 6 0.00 0.00 0.00 0.11 0.00 0.01 0.03 0.00 0.00 21 1 -0.00 -0.01 -0.01 -0.15 -0.35 -0.19 -0.03 -0.08 -0.04 22 1 -0.00 0.01 0.01 -0.14 0.23 0.19 -0.03 0.05 0.04 23 1 -0.00 0.00 -0.00 -0.12 0.24 0.05 -0.03 0.06 0.01 24 6 0.00 -0.00 -0.00 0.09 -0.04 -0.06 0.02 -0.01 -0.01 25 1 -0.01 0.00 -0.00 -0.24 0.12 -0.16 -0.05 0.03 -0.03 26 1 -0.01 -0.00 -0.00 -0.29 -0.00 -0.19 -0.07 0.00 -0.04 27 1 0.00 0.00 0.01 0.10 0.03 0.45 0.02 0.01 0.10 28 1 0.00 -0.00 -0.00 0.29 -0.09 -0.08 0.06 -0.02 -0.02 29 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1056.1245 1104.0666 1144.0653 Red. masses -- 1.4921 1.7239 1.9165 Frc consts -- 0.9805 1.2381 1.4780 IR Inten -- 11.0212 62.6777 28.1570 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.11 -0.04 -0.00 -0.03 0.00 -0.00 0.00 2 6 -0.06 0.01 0.10 0.03 0.01 0.02 -0.00 0.00 -0.00 3 6 0.02 0.00 -0.03 0.01 0.14 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.10 -0.03 -0.07 0.00 -0.00 0.00 5 6 -0.01 -0.00 0.02 0.07 -0.12 0.05 -0.00 0.00 -0.00 6 6 0.03 0.00 -0.05 0.03 0.00 0.02 0.00 0.00 -0.00 7 6 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.00 0.00 9 6 -0.04 -0.01 0.05 -0.04 -0.02 -0.02 0.00 -0.00 0.00 10 1 -0.13 0.18 -0.18 -0.03 0.12 -0.00 0.00 0.01 0.00 11 1 0.21 -0.13 0.05 -0.01 0.12 -0.05 0.00 -0.00 0.00 12 1 0.11 -0.04 -0.08 0.10 -0.09 0.07 -0.01 0.00 0.00 13 1 0.07 -0.01 -0.06 0.48 -0.25 0.33 -0.01 0.00 -0.00 14 1 0.00 -0.01 -0.01 -0.11 -0.02 -0.07 0.00 -0.00 0.00 15 1 -0.10 0.01 0.14 0.31 0.51 0.19 -0.00 -0.01 -0.00 16 1 -0.27 -0.48 0.03 0.05 -0.12 -0.00 -0.00 0.00 0.00 17 1 0.07 0.54 0.23 0.02 -0.13 0.04 -0.00 0.00 -0.00 18 1 -0.17 -0.07 0.21 0.05 0.15 0.03 -0.00 -0.01 -0.00 19 6 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.07 0.12 0.16 20 6 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.12 -0.03 21 1 0.02 0.05 0.02 -0.01 -0.02 -0.02 0.02 0.02 -0.03 22 1 0.02 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.19 -0.08 23 1 0.01 -0.04 -0.01 -0.02 0.01 -0.00 -0.04 -0.28 -0.16 24 6 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.13 25 1 0.03 -0.02 0.02 -0.02 0.01 -0.01 -0.13 0.03 -0.21 26 1 0.05 -0.00 0.03 -0.03 0.00 -0.02 -0.11 0.04 -0.24 27 1 -0.01 -0.00 -0.06 0.01 0.01 0.03 -0.00 0.02 0.03 28 1 -0.04 0.01 0.01 0.03 -0.00 -0.00 0.25 0.41 0.63 29 35 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 -- 1170.4682 1184.4323 1248.3264 Red. masses -- 1.2212 1.7697 4.5048 Frc consts -- 0.9857 1.4628 4.1360 IR Inten -- 0.6344 35.6388 15.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.12 -0.01 2 6 -0.03 -0.04 -0.01 -0.00 -0.00 0.00 0.03 0.34 0.01 3 6 -0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.05 -0.00 0.03 4 6 -0.02 0.08 -0.01 0.00 -0.00 0.00 -0.14 -0.04 -0.09 5 6 0.04 -0.03 0.03 -0.00 -0.00 -0.00 0.05 0.02 0.04 6 6 0.04 -0.02 0.03 -0.00 0.00 -0.00 0.17 -0.29 0.13 7 6 0.01 -0.02 0.00 0.02 0.01 0.01 -0.00 0.02 -0.00 8 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 9 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.06 0.10 -0.04 10 1 -0.02 0.04 -0.01 0.00 -0.00 0.00 -0.09 0.13 -0.11 11 1 -0.02 0.04 -0.02 0.00 -0.00 0.00 -0.12 0.14 -0.05 12 1 -0.02 0.02 -0.02 -0.00 0.00 0.00 -0.24 0.20 -0.19 13 1 0.29 -0.10 0.20 -0.03 0.01 -0.02 -0.32 0.12 -0.22 14 1 -0.17 0.80 -0.14 0.01 -0.03 0.01 -0.15 -0.05 -0.10 15 1 -0.22 -0.29 -0.13 -0.00 0.00 -0.00 -0.18 -0.25 -0.11 16 1 -0.00 0.04 0.00 0.01 0.00 -0.00 -0.04 -0.17 0.01 17 1 0.00 0.05 0.00 -0.00 0.01 0.00 -0.02 -0.17 -0.05 18 1 0.01 0.02 0.01 0.01 0.01 -0.00 -0.10 -0.29 -0.08 19 6 0.00 0.00 -0.00 0.00 0.15 -0.11 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.01 -0.08 0.10 0.00 -0.00 -0.00 21 1 -0.00 0.00 -0.01 -0.02 0.05 -0.27 0.00 0.00 -0.00 22 1 0.01 0.01 0.00 0.15 0.34 0.07 -0.01 0.02 0.01 23 1 -0.01 -0.01 -0.01 -0.21 -0.27 -0.30 -0.01 0.01 0.00 24 6 -0.00 -0.00 0.00 -0.02 -0.13 0.05 0.00 0.00 0.00 25 1 0.01 0.00 0.01 0.10 0.16 0.47 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.02 0.06 -0.33 -0.02 0.00 -0.01 27 1 0.00 0.01 -0.00 0.09 0.26 0.03 -0.00 -0.01 -0.00 28 1 -0.00 0.01 0.00 -0.11 0.16 -0.13 0.00 0.00 0.01 29 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1256.6667 1312.8898 1325.8467 Red. masses -- 2.2012 3.2713 3.5477 Frc consts -- 2.0481 3.3222 3.6744 IR Inten -- 2.3448 17.4439 382.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.06 -0.00 -0.04 -0.03 -0.02 -0.02 2 6 -0.03 -0.15 -0.01 0.22 -0.05 0.15 0.08 -0.03 0.06 3 6 -0.04 -0.10 -0.02 -0.09 -0.04 -0.06 -0.05 0.07 -0.03 4 6 -0.01 0.08 -0.01 -0.03 0.15 -0.03 -0.01 -0.03 -0.01 5 6 0.07 -0.06 0.05 0.09 -0.00 0.06 -0.04 -0.09 -0.03 6 6 0.07 -0.09 0.05 -0.15 -0.14 -0.10 0.10 0.12 0.06 7 6 -0.04 0.19 -0.03 0.00 0.14 -0.00 0.26 0.06 0.17 8 8 0.00 -0.02 0.00 -0.02 -0.00 -0.02 -0.17 -0.06 -0.12 9 6 -0.03 0.01 -0.02 0.05 0.03 0.03 -0.05 -0.01 -0.03 10 1 -0.03 0.09 -0.03 -0.01 -0.17 -0.10 0.04 0.06 0.16 11 1 -0.03 0.09 -0.03 -0.10 -0.16 0.06 0.15 0.05 -0.04 12 1 -0.08 0.05 -0.06 -0.10 0.10 -0.06 0.13 -0.10 0.09 13 1 -0.51 0.11 -0.35 0.28 -0.06 0.19 -0.47 0.03 -0.32 14 1 -0.03 0.15 -0.02 0.10 -0.44 0.08 -0.04 0.05 -0.03 15 1 0.40 0.42 0.26 -0.31 -0.30 -0.19 -0.33 -0.25 -0.21 16 1 -0.01 0.11 -0.00 0.19 -0.11 -0.01 0.10 0.03 -0.03 17 1 -0.00 0.11 0.00 0.07 -0.11 0.18 0.02 0.02 0.10 18 1 0.05 0.11 0.04 0.06 0.20 0.05 0.05 0.13 0.05 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 21 1 -0.00 -0.00 0.00 0.01 0.01 0.00 0.09 0.12 0.02 22 1 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.07 0.08 0.06 23 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.09 0.15 0.06 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 25 1 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.06 0.02 -0.05 26 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.09 -0.00 0.02 27 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.04 -0.07 28 1 0.00 0.00 0.01 0.03 0.01 0.02 0.10 0.01 0.06 29 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 1355.6687 1384.4091 1400.2140 Red. masses -- 1.2085 1.2207 1.4349 Frc consts -- 1.3086 1.3784 1.6575 IR Inten -- 6.9109 22.2300 70.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.08 0.00 2 6 -0.01 0.00 -0.01 0.02 -0.00 0.01 0.05 -0.04 0.03 3 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 5 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 6 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.02 0.07 0.01 7 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.02 -0.03 8 8 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 9 6 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.06 -0.10 0.05 10 1 -0.00 0.01 -0.02 0.00 0.04 0.01 -0.09 0.37 -0.25 11 1 -0.02 -0.00 0.00 0.01 0.03 -0.01 -0.23 0.43 -0.02 12 1 -0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.35 0.14 -0.27 13 1 0.04 -0.00 0.02 -0.05 0.00 -0.03 -0.11 0.00 -0.07 14 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 15 1 0.04 0.03 0.02 -0.04 -0.04 -0.03 -0.10 -0.08 -0.06 16 1 -0.01 0.00 0.00 0.05 0.02 -0.01 0.01 -0.28 0.08 17 1 -0.00 -0.00 -0.01 -0.01 0.05 0.03 0.07 -0.27 -0.04 18 1 -0.01 -0.02 -0.00 0.05 0.05 -0.01 -0.15 -0.20 -0.11 19 6 -0.02 -0.04 -0.06 -0.02 -0.02 -0.03 -0.00 -0.01 -0.02 20 6 0.00 -0.09 -0.01 0.00 0.06 0.04 -0.00 0.00 0.01 21 1 0.29 0.44 0.03 -0.20 -0.26 -0.09 -0.02 -0.01 -0.03 22 1 -0.06 0.36 0.11 0.12 -0.14 -0.07 0.04 0.02 -0.01 23 1 -0.25 0.37 0.20 0.15 -0.24 -0.13 0.01 -0.01 0.00 24 6 -0.01 0.03 -0.03 -0.04 0.02 -0.09 0.01 0.01 0.02 25 1 0.20 -0.04 0.09 0.40 -0.05 0.24 -0.02 -0.00 -0.02 26 1 0.10 -0.06 0.19 0.26 -0.11 0.27 -0.07 0.02 -0.02 27 1 -0.04 -0.08 0.25 -0.05 -0.05 0.55 -0.01 -0.05 -0.07 28 1 0.12 0.19 0.31 0.08 0.09 0.15 0.01 0.05 0.06 29 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1404.1390 1407.9335 1432.9865 Red. masses -- 1.2712 1.4713 2.1668 Frc consts -- 1.4766 1.7184 2.6216 IR Inten -- 7.3689 30.4812 338.1271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.02 0.01 -0.02 0.00 0.05 0.03 0.04 2 6 -0.02 0.03 -0.01 -0.02 0.01 -0.01 -0.10 0.03 -0.06 3 6 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.04 -0.00 4 6 0.01 -0.01 0.00 0.01 0.00 0.01 0.04 0.01 0.03 5 6 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.04 -0.02 6 6 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.07 -0.09 -0.04 7 6 0.02 -0.01 0.01 0.02 0.01 0.01 0.18 0.06 0.12 8 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.02 -0.05 9 6 0.05 -0.05 0.04 0.00 0.01 -0.00 0.06 0.01 0.04 10 1 -0.08 0.19 -0.24 0.00 -0.02 -0.00 -0.12 -0.03 -0.38 11 1 -0.23 0.25 0.01 -0.01 -0.07 0.01 -0.39 0.02 0.06 12 1 -0.22 0.11 -0.19 -0.00 0.00 0.04 -0.07 0.07 -0.07 13 1 0.05 -0.01 0.03 0.06 -0.01 0.04 0.23 -0.04 0.16 14 1 0.01 -0.01 0.00 0.01 0.00 0.01 0.05 0.02 0.03 15 1 0.02 0.01 0.01 0.05 0.04 0.03 0.18 0.18 0.11 16 1 0.09 0.45 -0.14 -0.05 0.06 -0.01 -0.32 -0.20 0.09 17 1 -0.07 0.42 0.17 -0.02 0.05 -0.02 -0.08 -0.15 -0.36 18 1 0.22 0.36 0.19 0.02 0.04 0.04 -0.03 -0.14 -0.08 19 6 0.00 0.00 0.01 -0.05 -0.07 -0.12 -0.00 0.01 0.03 20 6 0.00 -0.00 -0.01 0.00 0.04 0.08 0.01 0.01 -0.01 21 1 0.02 0.02 0.02 -0.16 -0.09 -0.30 -0.01 -0.04 0.04 22 1 -0.02 0.01 0.01 0.27 -0.04 -0.10 -0.09 -0.08 0.03 23 1 -0.01 0.03 0.01 0.04 -0.10 -0.04 -0.03 -0.03 -0.08 24 6 -0.00 -0.01 0.00 0.06 0.05 0.07 -0.01 -0.00 -0.03 25 1 -0.05 0.00 -0.03 -0.08 0.03 -0.07 0.12 -0.01 0.08 26 1 0.03 0.01 -0.01 -0.40 0.03 0.02 -0.01 -0.02 0.02 27 1 0.02 0.05 -0.03 -0.06 -0.31 -0.32 -0.03 -0.05 0.11 28 1 -0.02 -0.03 -0.03 0.19 0.29 0.46 0.01 -0.07 -0.10 29 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1455.2925 1461.6079 1462.4378 Red. masses -- 1.0563 1.0518 1.0509 Frc consts -- 1.3181 1.3239 1.3242 IR Inten -- 7.5938 35.0253 8.8005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.00 0.02 2 6 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 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 -0.01 -0.00 -0.00 -0.01 -0.00 5 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 6 6 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 7 6 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.03 -0.00 -0.03 0.02 0.00 -0.02 10 1 -0.01 0.06 -0.04 -0.01 0.35 -0.06 -0.02 0.24 -0.07 11 1 -0.06 -0.08 0.01 -0.17 -0.38 0.05 -0.14 -0.27 0.04 12 1 -0.05 0.00 0.10 -0.25 0.02 0.50 -0.17 0.01 0.37 13 1 0.01 -0.00 0.01 -0.04 0.02 -0.03 -0.04 0.01 -0.02 14 1 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.01 0.03 -0.01 15 1 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.00 16 1 0.02 -0.05 0.01 -0.08 0.17 -0.05 0.16 -0.20 0.06 17 1 -0.01 0.00 -0.02 0.11 -0.16 0.13 -0.11 0.20 -0.09 18 1 0.01 -0.03 -0.06 -0.18 -0.02 0.26 0.20 0.00 -0.32 19 6 -0.02 -0.03 -0.04 0.00 0.01 -0.01 -0.00 -0.02 0.01 20 6 -0.01 -0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 0.03 21 1 -0.03 -0.18 0.28 0.03 -0.06 0.21 -0.02 0.13 -0.33 22 1 0.01 0.33 0.04 -0.15 0.09 0.10 0.12 -0.25 -0.10 23 1 0.29 -0.17 0.09 0.04 -0.10 -0.08 -0.19 0.17 0.01 24 6 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 25 1 -0.36 0.25 -0.03 0.13 -0.07 0.04 -0.11 -0.05 -0.14 26 1 0.22 -0.13 0.29 -0.12 0.04 -0.09 0.21 0.03 -0.02 27 1 0.13 0.44 -0.11 -0.05 -0.18 0.02 0.05 0.20 0.03 28 1 0.07 0.11 0.20 -0.00 -0.00 -0.04 -0.03 -0.03 0.00 29 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 1469.6698 1472.1352 1474.7755 Red. masses -- 1.0540 1.1673 1.2311 Frc consts -- 1.3414 1.4905 1.5776 IR Inten -- 5.1343 1.5948 4.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 0.00 -0.00 0.00 0.02 -0.00 0.02 2 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.03 -0.04 -0.02 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.03 4 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.07 -0.01 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.02 -0.03 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.03 0.02 7 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.03 -0.02 10 1 0.00 -0.01 0.00 -0.01 0.06 -0.03 0.13 0.32 0.36 11 1 0.00 0.02 -0.00 -0.05 -0.07 0.01 0.36 0.04 -0.05 12 1 0.00 0.00 -0.02 -0.04 -0.00 0.09 -0.34 0.12 -0.01 13 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.17 -0.09 0.12 14 1 0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.07 -0.29 0.05 15 1 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.08 -0.16 -0.05 16 1 -0.29 0.23 -0.06 -0.04 -0.00 0.00 -0.31 -0.04 0.03 17 1 0.14 -0.32 0.05 -0.02 0.00 -0.04 -0.14 0.03 -0.33 18 1 -0.27 0.01 0.44 0.02 0.03 0.01 0.15 0.17 0.02 19 6 -0.01 -0.02 0.01 0.02 0.04 0.06 -0.00 0.00 0.00 20 6 0.01 0.01 0.03 -0.05 -0.04 -0.02 0.00 -0.00 -0.00 21 1 -0.03 0.10 -0.33 -0.06 0.02 -0.22 0.01 -0.01 0.05 22 1 0.14 -0.23 -0.11 0.41 0.15 -0.26 -0.03 0.03 0.02 23 1 -0.16 0.15 0.01 0.24 0.15 0.40 0.02 -0.01 -0.00 24 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.06 -0.00 0.00 0.00 25 1 -0.18 0.07 -0.07 0.04 0.27 0.31 0.01 -0.02 -0.01 26 1 0.24 -0.04 0.11 -0.31 -0.15 0.21 0.00 0.01 -0.02 27 1 0.08 0.30 0.02 -0.03 -0.14 -0.05 -0.00 -0.01 0.00 28 1 -0.01 -0.01 0.03 -0.08 -0.12 -0.19 -0.01 -0.00 -0.01 29 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 1486.1719 1493.7204 1506.0223 Red. masses -- 1.0789 1.2108 1.8213 Frc consts -- 1.4040 1.5917 2.4339 IR Inten -- 12.2782 104.8426 10.3654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.03 0.01 2 6 -0.01 0.01 -0.00 -0.02 0.04 -0.02 0.09 0.08 0.06 3 6 -0.00 -0.01 -0.00 -0.03 -0.04 -0.02 -0.09 -0.02 -0.06 4 6 0.01 -0.00 0.00 0.03 -0.01 0.02 0.02 -0.09 0.02 5 6 -0.00 0.01 -0.00 -0.02 0.03 -0.01 0.09 0.03 0.06 6 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 -0.10 0.02 -0.07 7 6 -0.00 -0.00 -0.00 0.05 0.01 0.03 0.01 -0.06 0.01 8 8 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 9 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.01 -0.03 0.01 10 1 0.04 0.08 0.10 0.12 0.19 0.30 0.10 0.09 0.25 11 1 0.11 0.01 -0.01 0.33 0.07 -0.03 0.27 0.03 -0.02 12 1 -0.10 0.04 -0.02 -0.28 0.12 -0.11 -0.16 0.07 -0.08 13 1 0.03 -0.00 0.02 0.11 -0.01 0.08 -0.21 0.14 -0.14 14 1 0.00 0.01 0.00 0.02 0.09 0.01 -0.09 0.40 -0.07 15 1 0.03 0.03 0.02 0.14 0.16 0.09 0.11 0.24 0.07 16 1 0.16 -0.01 -0.00 0.38 0.04 -0.02 -0.39 -0.08 0.03 17 1 0.04 0.04 0.12 0.16 -0.01 0.37 -0.14 -0.08 -0.37 18 1 -0.03 -0.08 -0.07 -0.20 -0.27 -0.07 0.15 0.23 0.09 19 6 0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 20 6 0.03 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 21 1 0.07 0.10 0.02 -0.04 -0.03 -0.08 0.01 0.00 0.02 22 1 -0.28 -0.28 0.13 0.15 0.06 -0.08 -0.02 0.00 0.01 23 1 -0.29 -0.00 -0.29 0.10 0.03 0.13 -0.01 -0.01 -0.01 24 6 0.02 -0.01 -0.05 -0.01 0.00 0.01 -0.00 -0.00 -0.00 25 1 -0.10 0.38 0.31 0.03 -0.11 -0.09 -0.01 0.01 0.00 26 1 -0.26 -0.21 0.38 0.09 0.06 -0.10 0.00 -0.01 0.01 27 1 0.01 -0.01 -0.15 0.00 0.02 0.06 0.00 0.01 -0.01 28 1 -0.02 -0.02 -0.01 -0.00 -0.02 -0.03 -0.00 -0.00 -0.00 29 35 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1574.1060 1612.0834 3004.0280 Red. masses -- 6.1767 4.7641 1.0504 Frc consts -- 9.0172 7.2947 5.5851 IR Inten -- 2.9191 82.2519 74.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 0.02 0.01 -0.00 -0.01 -0.00 2 6 -0.08 0.20 -0.06 -0.18 -0.10 -0.12 0.00 0.00 -0.00 3 6 -0.03 -0.26 -0.02 0.20 0.19 0.13 -0.00 -0.00 -0.00 4 6 -0.08 0.39 -0.07 -0.12 -0.05 -0.08 -0.00 0.00 0.00 5 6 0.14 -0.20 0.10 0.25 -0.03 0.17 0.00 0.00 0.00 6 6 -0.03 0.21 -0.03 -0.21 -0.03 -0.14 -0.00 -0.00 -0.00 7 6 0.06 -0.27 0.05 0.07 0.02 0.04 0.00 0.00 0.00 8 8 -0.00 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 9 6 0.00 -0.03 0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 10 1 -0.01 -0.01 -0.02 0.07 0.00 0.13 0.04 0.00 -0.02 11 1 -0.03 0.02 -0.01 0.15 -0.02 0.01 0.00 0.01 0.05 12 1 0.09 -0.07 0.05 -0.12 0.06 -0.08 -0.01 -0.03 -0.01 13 1 -0.25 -0.08 -0.16 -0.39 0.17 -0.27 -0.00 -0.00 -0.00 14 1 0.12 -0.53 0.10 -0.14 -0.02 -0.09 0.00 0.00 0.00 15 1 0.25 0.07 0.16 -0.27 -0.38 -0.17 -0.00 0.00 -0.00 16 1 0.04 0.03 -0.00 0.13 0.07 -0.01 0.00 0.03 0.13 17 1 0.02 0.01 0.04 0.05 0.07 0.12 0.12 0.03 -0.05 18 1 -0.06 -0.13 -0.03 -0.07 -0.12 -0.05 -0.06 0.05 -0.04 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.04 0.02 0.01 22 1 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 23 1 0.00 -0.00 0.00 0.02 -0.00 0.01 0.01 0.01 -0.01 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 0.02 -0.02 25 1 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.16 -0.18 0.16 26 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 0.23 0.10 27 1 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.86 -0.25 -0.01 28 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 29 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 3008.2172 3011.7911 3036.1221 Red. masses -- 1.0366 1.0377 1.0387 Frc consts -- 5.5268 5.5460 5.6415 IR Inten -- 90.1104 72.8824 14.1637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.04 -0.02 -0.01 -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 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.04 0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 10 1 0.58 0.03 -0.24 0.09 0.00 -0.04 0.01 0.00 -0.00 11 1 0.04 0.09 0.61 0.01 0.01 0.09 -0.00 -0.00 -0.01 12 1 -0.17 -0.39 -0.07 -0.02 -0.06 -0.01 -0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 16 1 -0.00 -0.02 -0.11 0.02 0.15 0.67 -0.01 -0.02 -0.09 17 1 -0.08 -0.02 0.03 0.45 0.11 -0.20 0.09 0.02 -0.04 18 1 0.05 -0.04 0.03 -0.31 0.25 -0.20 -0.01 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 -0.01 0.05 0.02 21 1 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.64 -0.34 -0.17 22 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.21 0.07 -0.34 23 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.27 -0.30 0.31 24 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.01 0.01 -0.01 0.04 0.04 -0.04 -0.00 -0.00 0.00 26 1 0.00 -0.01 -0.01 0.01 -0.05 -0.02 -0.00 0.01 0.00 27 1 -0.04 0.01 0.00 -0.18 0.05 0.00 0.05 -0.01 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 29 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3045.0171 3050.8747 3081.8516 Red. masses -- 1.0993 1.0966 1.0995 Frc consts -- 6.0052 6.0138 6.1525 IR Inten -- 53.3474 41.7456 41.3386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.05 -0.01 0.08 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 0.05 -0.00 -0.08 0.00 -0.00 -0.00 -0.05 -0.07 -0.03 10 1 -0.66 -0.03 0.25 -0.00 -0.00 0.00 0.24 -0.01 -0.11 11 1 0.07 0.11 0.68 0.00 0.00 0.01 0.01 0.04 0.32 12 1 -0.00 -0.04 -0.02 0.00 -0.00 -0.00 0.33 0.80 0.14 13 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.04 -0.15 -0.60 0.00 -0.00 -0.01 17 1 -0.00 -0.00 0.00 0.68 0.18 -0.27 -0.02 -0.00 0.01 18 1 0.00 -0.00 0.00 -0.09 0.06 -0.03 -0.02 0.02 -0.02 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 -0.01 -0.00 0.00 0.00 -0.00 21 1 0.01 -0.01 -0.00 -0.07 0.03 0.02 -0.01 0.01 0.00 22 1 -0.01 0.00 -0.01 0.04 -0.01 0.06 -0.00 0.00 -0.01 23 1 -0.01 -0.01 0.01 0.05 0.06 -0.06 -0.01 -0.01 0.01 24 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 25 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.09 0.12 -0.10 26 1 -0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.09 -0.04 27 1 -0.00 0.00 -0.00 -0.03 0.01 0.00 0.08 -0.02 0.00 28 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3082.1275 3082.8000 3094.4817 Red. masses -- 1.0927 1.0904 1.0956 Frc consts -- 6.1160 6.1056 6.1813 IR Inten -- 19.5727 37.1568 15.5552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.05 -0.02 0.03 0.01 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.01 0.01 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 10 1 -0.03 0.00 0.02 -0.05 0.00 0.02 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.04 -0.00 -0.01 -0.06 0.00 0.00 0.00 12 1 -0.04 -0.09 -0.02 -0.07 -0.16 -0.03 -0.00 -0.01 -0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.02 0.03 -0.01 0.02 -0.02 0.01 0.00 -0.00 0.00 16 1 -0.01 0.06 0.22 0.01 -0.05 -0.18 0.00 0.00 0.01 17 1 0.23 0.07 -0.11 -0.21 -0.06 0.10 -0.04 -0.01 0.02 18 1 0.47 -0.38 0.30 -0.39 0.32 -0.25 -0.02 0.02 -0.01 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.08 -0.01 0.03 21 1 -0.04 0.02 0.01 -0.07 0.04 0.02 0.53 -0.30 -0.14 22 1 -0.00 0.00 -0.01 -0.01 0.01 -0.03 0.13 -0.04 0.25 23 1 -0.02 -0.03 0.03 -0.05 -0.06 0.06 0.36 0.42 -0.43 24 6 -0.04 -0.00 0.03 -0.05 -0.00 0.04 -0.01 0.00 0.01 25 1 0.26 0.34 -0.29 0.30 0.40 -0.33 0.05 0.07 -0.06 26 1 0.01 -0.27 -0.11 0.01 -0.30 -0.13 0.00 -0.07 -0.03 27 1 0.21 -0.06 0.00 0.25 -0.08 0.01 0.06 -0.02 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3128.1528 3129.6873 3130.9387 Red. masses -- 1.0858 1.1027 1.0895 Frc consts -- 6.2602 6.3637 6.2924 IR Inten -- 31.7049 17.4036 79.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.03 0.04 -0.02 0.00 -0.00 0.00 0.04 -0.04 0.03 4 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.01 -0.06 -0.01 0.00 0.00 0.00 -0.01 -0.06 -0.01 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 13 1 0.15 0.67 0.08 -0.01 -0.02 -0.00 0.15 0.65 0.08 14 1 -0.27 -0.09 -0.18 0.01 0.00 0.01 0.02 0.00 0.01 15 1 0.37 -0.44 0.26 -0.01 0.02 -0.01 -0.43 0.51 -0.30 16 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.01 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 -0.03 0.04 -0.08 0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 0.12 -0.06 -0.05 -0.00 0.00 0.00 22 1 0.01 -0.00 0.02 0.44 -0.13 0.73 0.00 -0.00 0.00 23 1 -0.01 -0.01 0.01 -0.25 -0.27 0.27 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.00 -0.00 0.00 26 1 -0.00 0.01 0.00 -0.01 0.11 0.05 0.00 -0.01 -0.00 27 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 0.00 -0.00 29 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3131.3481 3167.8682 3311.7337 Red. masses -- 1.1027 1.0939 1.0908 Frc consts -- 6.3702 6.4680 7.0488 IR Inten -- 16.0482 63.9126 5.0582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.07 -0.02 -0.04 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 0.05 0.23 0.02 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 0.75 0.25 0.50 -0.00 -0.00 -0.00 15 1 -0.01 0.01 -0.01 0.14 -0.17 0.10 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 0.00 0.01 -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 -0.07 0.05 20 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 21 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.05 0.02 -0.09 -0.00 0.00 -0.00 -0.01 0.00 -0.03 23 1 0.04 0.04 -0.04 -0.00 -0.00 0.00 0.01 0.02 -0.01 24 6 -0.01 -0.09 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.26 0.32 -0.29 -0.00 -0.00 0.00 0.01 0.02 -0.02 26 1 -0.06 0.77 0.35 -0.00 0.00 0.00 0.00 0.02 0.01 27 1 -0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.01 -0.04 0.02 -0.00 0.00 -0.00 0.05 0.83 -0.54 29 35 -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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 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 35 and mass 78.91834 Molecular mass: 243.03845 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1683.705655 7791.343714 8623.198309 X 0.999883 0.011651 0.009920 Y -0.011498 0.999816 -0.015376 Z -0.010098 0.015260 0.999833 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05144 0.01112 0.01004 Rotational constants (GHZ): 1.07189 0.23163 0.20929 1 imaginary frequencies ignored. Zero-point vibrational energy 625870.4 (Joules/Mol) 149.58662 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.72 44.04 72.22 116.01 138.67 (Kelvin) 164.07 189.37 210.83 234.66 253.99 290.85 325.16 340.04 404.60 421.92 457.62 482.93 582.78 712.79 715.67 724.46 816.76 837.49 978.25 1076.27 1132.85 1153.91 1237.71 1265.30 1298.02 1302.36 1319.00 1360.49 1382.32 1431.50 1491.36 1511.04 1514.20 1519.53 1588.51 1646.05 1684.04 1704.13 1796.06 1808.06 1888.96 1907.60 1950.50 1991.86 2014.60 2020.24 2025.70 2061.75 2093.84 2102.93 2104.12 2114.53 2118.07 2121.87 2138.27 2149.13 2166.83 2264.79 2319.43 4322.13 4328.15 4333.30 4368.30 4381.10 4389.53 4434.10 4434.49 4435.46 4452.27 4500.71 4502.92 4504.72 4505.31 4557.86 4764.85 Zero-point correction= 0.238381 (Hartree/Particle) Thermal correction to Energy= 0.254265 Thermal correction to Enthalpy= 0.255209 Thermal correction to Gibbs Free Energy= 0.192824 Sum of electronic and zero-point Energies= -3078.221600 Sum of electronic and thermal Energies= -3078.205717 Sum of electronic and thermal Enthalpies= -3078.204773 Sum of electronic and thermal Free Energies= -3078.267158 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 159.553 55.901 131.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.365 Rotational 0.889 2.981 33.092 Vibrational 157.776 49.940 55.843 Vibration 1 0.593 1.984 5.897 Vibration 2 0.594 1.984 5.790 Vibration 3 0.595 1.978 4.810 Vibration 4 0.600 1.962 3.876 Vibration 5 0.603 1.952 3.526 Vibration 6 0.607 1.938 3.199 Vibration 7 0.612 1.922 2.922 Vibration 8 0.617 1.906 2.717 Vibration 9 0.623 1.888 2.514 Vibration 10 0.628 1.871 2.365 Vibration 11 0.639 1.837 2.113 Vibration 12 0.650 1.801 1.911 Vibration 13 0.655 1.785 1.830 Vibration 14 0.681 1.708 1.526 Vibration 15 0.688 1.686 1.455 Vibration 16 0.704 1.639 1.320 Vibration 17 0.717 1.604 1.233 Vibration 18 0.770 1.459 0.944 Vibration 19 0.851 1.260 0.670 Vibration 20 0.853 1.256 0.665 Vibration 21 0.859 1.242 0.649 Vibration 22 0.924 1.101 0.509 Vibration 23 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.202874D-88 -88.692774 -204.222660 Total V=0 0.901541D+21 20.954985 48.250637 Vib (Bot) 0.357800-103 -103.446360 -238.194045 Vib (Bot) 1 0.714136D+01 0.853781 1.965904 Vib (Bot) 2 0.676456D+01 0.830240 1.911697 Vib (Bot) 3 0.411842D+01 0.614731 1.415470 Vib (Bot) 4 0.255398D+01 0.407218 0.937654 Vib (Bot) 5 0.213077D+01 0.328536 0.756482 Vib (Bot) 6 0.179447D+01 0.253937 0.584712 Vib (Bot) 7 0.154828D+01 0.189851 0.437147 Vib (Bot) 8 0.138511D+01 0.141484 0.325779 Vib (Bot) 9 0.123835D+01 0.092844 0.213781 Vib (Bot) 10 0.113910D+01 0.056561 0.130237 Vib (Bot) 11 0.985553D+00 -0.006320 -0.014553 Vib (Bot) 12 0.873023D+00 -0.058974 -0.135793 Vib (Bot) 13 0.831019D+00 -0.080389 -0.185103 Vib (Bot) 14 0.683254D+00 -0.165418 -0.380889 Vib (Bot) 15 0.650954D+00 -0.186450 -0.429317 Vib (Bot) 16 0.591700D+00 -0.227898 -0.524755 Vib (Bot) 17 0.554719D+00 -0.255927 -0.589294 Vib (Bot) 18 0.438398D+00 -0.358132 -0.824629 Vib (Bot) 19 0.333094D+00 -0.477433 -1.099330 Vib (Bot) 20 0.331169D+00 -0.479950 -1.105126 Vib (Bot) 21 0.325382D+00 -0.487606 -1.122755 Vib (Bot) 22 0.271737D+00 -0.565852 -1.302922 Vib (Bot) 23 0.261242D+00 -0.582957 -1.342309 Vib (V=0) 0.159001D+07 6.201400 14.279251 Vib (V=0) 1 0.765885D+01 0.884163 2.035861 Vib (V=0) 2 0.728301D+01 0.862311 1.985545 Vib (V=0) 3 0.464866D+01 0.667328 1.536579 Vib (V=0) 4 0.310247D+01 0.491707 1.132197 Vib (V=0) 5 0.268865D+01 0.429533 0.989037 Vib (V=0) 6 0.236283D+01 0.373433 0.859860 Vib (V=0) 7 0.212702D+01 0.327771 0.754720 Vib (V=0) 8 0.197259D+01 0.295037 0.679349 Vib (V=0) 9 0.183548D+01 0.263750 0.607308 Vib (V=0) 10 0.174400D+01 0.241547 0.556184 Vib (V=0) 11 0.160513D+01 0.205510 0.473205 Vib (V=0) 12 0.150607D+01 0.177844 0.409501 Vib (V=0) 13 0.146984D+01 0.167270 0.385154 Vib (V=0) 14 0.134666D+01 0.129258 0.297629 Vib (V=0) 15 0.132082D+01 0.120843 0.278251 Vib (V=0) 16 0.127467D+01 0.105397 0.242685 Vib (V=0) 17 0.124680D+01 0.095797 0.220582 Vib (V=0) 18 0.116498D+01 0.066317 0.152700 Vib (V=0) 19 0.110079D+01 0.041705 0.096030 Vib (V=0) 20 0.109973D+01 0.041285 0.095062 Vib (V=0) 21 0.109655D+01 0.040029 0.092170 Vib (V=0) 22 0.106907D+01 0.029006 0.066789 Vib (V=0) 23 0.106413D+01 0.026996 0.062161 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148925D+09 8.172966 18.818951 Rotational 0.380732D+07 6.580619 15.152435 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004969 -0.000002139 -0.000002056 2 6 -0.000002032 -0.000001551 -0.000002479 3 6 -0.000002820 -0.000005131 -0.000005526 4 6 -0.000000351 -0.000001106 -0.000000039 5 6 0.000005115 0.000002220 -0.000000964 6 6 0.000002429 -0.000001419 0.000001003 7 6 -0.000001566 -0.000010698 0.000000821 8 8 0.000000534 0.000007336 0.000011668 9 6 0.000004062 0.000005548 0.000004745 10 1 0.000004876 0.000003188 0.000001708 11 1 0.000000426 0.000004193 0.000003242 12 1 0.000004885 0.000002845 0.000001930 13 1 0.000004463 0.000001462 -0.000001074 14 1 0.000002586 -0.000001714 -0.000005144 15 1 -0.000001799 -0.000003902 -0.000004806 16 1 -0.000005749 -0.000003864 0.000000313 17 1 -0.000004466 -0.000003420 -0.000003116 18 1 -0.000005127 -0.000004911 -0.000003359 19 6 0.000009702 -0.000000448 -0.000012727 20 6 -0.000007610 0.000007501 0.000002706 21 1 -0.000003528 -0.000000835 0.000006975 22 1 -0.000001865 -0.000000675 0.000005739 23 1 -0.000002645 -0.000001004 0.000002019 24 6 -0.000001709 0.000000338 -0.000001116 25 1 0.000002735 -0.000001059 -0.000002692 26 1 0.000003060 0.000001766 -0.000001415 27 1 0.000001144 -0.000002368 -0.000000874 28 1 0.000006226 0.000006367 -0.000006081 29 35 -0.000006004 0.000003481 0.000010600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012727 RMS 0.000004409 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009279 RMS 0.000002274 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01223 0.00046 0.00088 0.00097 0.00174 Eigenvalues --- 0.00232 0.00360 0.00444 0.00586 0.00745 Eigenvalues --- 0.01006 0.01451 0.01467 0.01561 0.01666 Eigenvalues --- 0.01812 0.01888 0.01964 0.02271 0.02533 Eigenvalues --- 0.02561 0.02737 0.02930 0.03211 0.03320 Eigenvalues --- 0.03651 0.04729 0.05340 0.05575 0.05652 Eigenvalues --- 0.05671 0.05719 0.07306 0.07907 0.09200 Eigenvalues --- 0.10705 0.10891 0.11755 0.11787 0.12165 Eigenvalues --- 0.12181 0.12298 0.13814 0.13881 0.14099 Eigenvalues --- 0.14497 0.14663 0.15511 0.18343 0.19072 Eigenvalues --- 0.19204 0.19612 0.20155 0.22296 0.25817 Eigenvalues --- 0.27974 0.30093 0.30167 0.30790 0.31425 Eigenvalues --- 0.32007 0.32315 0.32412 0.32714 0.33033 Eigenvalues --- 0.33551 0.33745 0.33911 0.33956 0.34049 Eigenvalues --- 0.34308 0.34531 0.34731 0.34867 0.35029 Eigenvalues --- 0.35562 0.39520 0.43377 0.43813 0.47485 Eigenvalues --- 0.53292 Eigenvectors required to have negative eigenvalues: R25 R16 D60 D62 D61 1 -0.56569 0.47636 0.23374 0.22511 0.21580 D74 D72 D73 R32 D70 1 -0.20236 -0.20236 -0.19349 -0.16516 0.12691 Angle between quadratic step and forces= 64.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052052 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84781 0.00000 0.00000 0.00000 0.00000 2.84781 R2 2.06875 0.00000 0.00000 0.00001 0.00001 2.06876 R3 2.06641 0.00000 0.00000 -0.00000 -0.00000 2.06641 R4 2.06375 -0.00000 0.00000 -0.00000 -0.00000 2.06375 R5 2.63339 -0.00000 0.00000 -0.00000 -0.00000 2.63339 R6 2.70557 -0.00000 0.00000 0.00001 0.00001 2.70557 R7 2.63323 0.00000 0.00000 0.00001 0.00001 2.63324 R8 2.05349 -0.00000 0.00000 -0.00000 -0.00000 2.05349 R9 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63741 R10 2.04833 0.00000 0.00000 0.00000 0.00000 2.04833 R11 2.62840 0.00000 0.00000 -0.00000 -0.00000 2.62839 R12 2.05356 0.00000 0.00000 0.00000 0.00000 2.05356 R13 2.70653 0.00000 0.00000 0.00001 0.00001 2.70654 R14 2.84470 -0.00000 0.00000 -0.00000 -0.00000 2.84470 R15 2.46096 -0.00000 0.00000 -0.00002 -0.00002 2.46094 R16 4.51529 0.00000 0.00000 0.00028 0.00028 4.51558 R17 4.57444 0.00000 0.00000 0.00112 0.00112 4.57556 R18 4.30127 -0.00000 0.00000 -0.00068 -0.00068 4.30059 R19 2.06846 -0.00000 0.00000 0.00000 0.00000 2.06847 R20 2.06793 0.00000 0.00000 -0.00000 -0.00000 2.06793 R21 2.06366 -0.00000 0.00000 -0.00000 -0.00000 2.06366 R22 2.80811 -0.00001 0.00000 -0.00006 -0.00006 2.80805 R23 2.80277 -0.00000 0.00000 -0.00005 -0.00005 2.80272 R24 2.02455 -0.00000 0.00000 -0.00004 -0.00004 2.02451 R25 4.98572 0.00001 0.00000 0.00042 0.00042 4.98614 R26 2.06665 -0.00000 0.00000 0.00001 0.00001 2.06666 R27 2.05661 -0.00000 0.00000 -0.00001 -0.00001 2.05661 R28 2.06108 -0.00000 0.00000 -0.00000 -0.00000 2.06108 R29 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R30 2.05630 -0.00000 0.00000 -0.00000 -0.00000 2.05630 R31 2.07333 0.00000 0.00000 0.00002 0.00002 2.07335 R32 5.12724 -0.00000 0.00000 -0.00010 -0.00010 5.12713 A1 1.94360 -0.00000 0.00000 -0.00001 -0.00001 1.94359 A2 1.95567 0.00000 0.00000 0.00003 0.00003 1.95569 A3 1.93572 0.00000 0.00000 -0.00000 -0.00000 1.93571 A4 1.85186 -0.00000 0.00000 -0.00000 -0.00000 1.85186 A5 1.88921 0.00000 0.00000 -0.00001 -0.00001 1.88920 A6 1.88416 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A7 2.10722 0.00000 0.00000 0.00001 0.00001 2.10723 A8 2.08058 -0.00000 0.00000 0.00000 0.00000 2.08058 A9 2.09497 -0.00000 0.00000 -0.00001 -0.00001 2.09496 A10 2.12256 0.00000 0.00000 0.00001 0.00001 2.12257 A11 2.07518 -0.00000 0.00000 -0.00000 -0.00000 2.07518 A12 2.08544 -0.00000 0.00000 -0.00001 -0.00001 2.08543 A13 2.07458 0.00000 0.00000 0.00000 0.00000 2.07459 A14 2.10457 -0.00000 0.00000 -0.00001 -0.00001 2.10457 A15 2.10403 -0.00000 0.00000 0.00000 0.00000 2.10403 A16 2.12234 -0.00000 0.00000 -0.00001 -0.00001 2.12233 A17 2.08501 0.00000 0.00000 0.00000 0.00000 2.08501 A18 2.07584 0.00000 0.00000 0.00000 0.00000 2.07585 A19 2.09623 0.00000 0.00000 0.00001 0.00001 2.09624 A20 2.11072 -0.00000 0.00000 0.00001 0.00001 2.11073 A21 2.07620 0.00000 0.00000 -0.00002 -0.00002 2.07618 A22 2.05564 0.00000 0.00000 0.00000 0.00000 2.05564 A23 2.11102 -0.00001 0.00000 0.00001 0.00001 2.11103 A24 2.11652 0.00001 0.00000 -0.00001 -0.00001 2.11651 A25 2.06849 0.00001 0.00000 0.00015 0.00014 2.06864 A26 2.31837 0.00000 0.00000 -0.00017 -0.00017 2.31820 A27 2.10498 0.00001 0.00000 0.00014 0.00015 2.10512 A28 0.89859 -0.00000 0.00000 -0.00018 -0.00018 0.89840 A29 1.24994 -0.00000 0.00000 -0.00011 -0.00011 1.24984 A30 1.95072 -0.00000 0.00000 -0.00002 -0.00002 1.95069 A31 1.94455 0.00000 0.00000 -0.00001 -0.00001 1.94454 A32 1.93792 0.00000 0.00000 0.00001 0.00001 1.93793 A33 1.85266 -0.00000 0.00000 -0.00001 -0.00001 1.85265 A34 1.88358 0.00000 0.00000 0.00002 0.00002 1.88361 A35 1.89084 0.00000 0.00000 0.00001 0.00001 1.89086 A36 1.60347 0.00000 0.00000 0.00018 0.00018 1.60365 A37 1.70748 -0.00000 0.00000 0.00020 0.00020 1.70768 A38 2.67126 -0.00001 0.00000 -0.00071 -0.00071 2.67055 A39 2.10905 0.00000 0.00000 0.00006 0.00006 2.10911 A40 2.07999 -0.00000 0.00000 -0.00001 -0.00001 2.07998 A41 1.71383 0.00000 0.00000 0.00009 0.00009 1.71392 A42 2.07933 0.00000 0.00000 -0.00006 -0.00006 2.07927 A43 1.71529 0.00000 0.00000 0.00019 0.00019 1.71547 A44 1.87103 -0.00000 0.00000 -0.00007 -0.00007 1.87096 A45 1.95452 0.00000 0.00000 0.00002 0.00002 1.95453 A46 1.94232 0.00000 0.00000 0.00004 0.00004 1.94235 A47 1.89049 -0.00000 0.00000 -0.00003 -0.00003 1.89046 A48 1.89015 0.00000 0.00000 -0.00002 -0.00002 1.89013 A49 1.91308 0.00000 0.00000 0.00005 0.00005 1.91314 A50 1.77884 0.00000 0.00000 -0.00024 -0.00024 1.77860 A51 1.94355 0.00000 0.00000 0.00007 0.00007 1.94362 A52 1.95508 -0.00000 0.00000 -0.00001 -0.00001 1.95507 A53 1.88911 -0.00000 0.00000 -0.00007 -0.00007 1.88904 A54 1.91371 0.00000 0.00000 0.00004 0.00004 1.91375 A55 1.87919 0.00000 0.00000 0.00002 0.00002 1.87921 A56 1.88035 0.00000 0.00000 -0.00005 -0.00005 1.88030 A57 2.73958 0.00001 0.00000 0.00071 0.00071 2.74029 D1 2.12311 -0.00000 0.00000 -0.00021 -0.00021 2.12290 D2 -0.98756 -0.00000 0.00000 -0.00018 -0.00018 -0.98774 D3 -2.08889 -0.00000 0.00000 -0.00020 -0.00020 -2.08909 D4 1.08363 -0.00000 0.00000 -0.00017 -0.00017 1.08346 D5 0.01800 0.00000 0.00000 -0.00019 -0.00019 0.01781 D6 -3.09267 -0.00000 0.00000 -0.00016 -0.00016 -3.09283 D7 -3.12010 -0.00000 0.00000 0.00003 0.00003 -3.12007 D8 0.02174 0.00000 0.00000 0.00005 0.00005 0.02179 D9 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D10 3.13216 0.00000 0.00000 0.00002 0.00002 3.13217 D11 3.12098 0.00000 0.00000 -0.00004 -0.00004 3.12095 D12 -0.01794 0.00000 0.00000 -0.00007 -0.00007 -0.01800 D13 0.01009 0.00000 0.00000 -0.00000 -0.00000 0.01009 D14 -3.12883 -0.00000 0.00000 -0.00003 -0.00003 -3.12886 D15 0.00522 0.00000 0.00000 0.00001 0.00001 0.00523 D16 -3.13773 0.00000 0.00000 0.00001 0.00001 -3.13772 D17 -3.13663 -0.00000 0.00000 -0.00001 -0.00001 -3.13664 D18 0.00361 -0.00000 0.00000 -0.00001 -0.00001 0.00360 D19 -0.00147 -0.00000 0.00000 -0.00001 -0.00001 -0.00148 D20 3.13846 -0.00000 0.00000 -0.00001 -0.00001 3.13845 D21 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14147 D22 -0.00177 -0.00000 0.00000 -0.00001 -0.00001 -0.00178 D23 0.00228 -0.00000 0.00000 0.00001 0.00001 0.00228 D24 3.13584 0.00000 0.00000 0.00005 0.00005 3.13588 D25 -3.13766 -0.00000 0.00000 0.00000 0.00000 -3.13766 D26 -0.00410 0.00000 0.00000 0.00004 0.00004 -0.00405 D27 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D28 3.13243 0.00000 0.00000 0.00003 0.00003 3.13246 D29 -3.14020 -0.00000 0.00000 -0.00004 -0.00004 -3.14024 D30 -0.00129 -0.00000 0.00000 -0.00001 -0.00001 -0.00130 D31 2.05810 -0.00000 0.00000 -0.00028 -0.00028 2.05782 D32 -2.15555 -0.00000 0.00000 -0.00031 -0.00031 -2.15586 D33 -0.04620 -0.00000 0.00000 -0.00029 -0.00029 -0.04650 D34 -1.09143 -0.00000 0.00000 -0.00024 -0.00024 -1.09167 D35 0.97811 -0.00000 0.00000 -0.00027 -0.00027 0.97784 D36 3.08745 -0.00000 0.00000 -0.00025 -0.00025 3.08720 D37 -1.65648 0.00000 0.00000 0.00071 0.00071 -1.65577 D38 -0.56672 0.00000 0.00000 0.00055 0.00055 -0.56617 D39 -2.18628 0.00000 0.00000 0.00068 0.00068 -2.18560 D40 1.48788 0.00000 0.00000 0.00068 0.00068 1.48856 D41 2.57764 0.00000 0.00000 0.00052 0.00052 2.57816 D42 0.95808 0.00000 0.00000 0.00065 0.00065 0.95873 D43 2.40215 0.00000 0.00000 -0.00004 -0.00004 2.40211 D44 0.28189 0.00000 0.00000 -0.00016 -0.00016 0.28173 D45 -1.92152 0.00000 0.00000 -0.00004 -0.00004 -1.92156 D46 0.24125 0.00000 0.00000 0.00029 0.00029 0.24153 D47 -1.87902 -0.00000 0.00000 0.00017 0.00017 -1.87885 D48 2.20076 0.00000 0.00000 0.00029 0.00029 2.20105 D49 -2.00312 -0.00001 0.00000 -0.00057 -0.00057 -2.00369 D50 -0.33801 -0.00000 0.00000 -0.00038 -0.00038 -0.33839 D51 0.00499 -0.00000 0.00000 -0.00047 -0.00047 0.00451 D52 1.78508 0.00000 0.00000 0.00054 0.00054 1.78562 D53 -0.47475 0.00000 0.00000 0.00079 0.00079 -0.47397 D54 -0.44799 -0.00000 0.00000 -0.00059 -0.00059 -0.44858 D55 1.62322 -0.00000 0.00000 -0.00066 -0.00066 1.62255 D56 -2.51187 -0.00000 0.00000 -0.00055 -0.00055 -2.51242 D57 1.30206 0.00000 0.00000 -0.00024 -0.00024 1.30182 D58 -2.90992 -0.00000 0.00000 -0.00031 -0.00031 -2.91023 D59 -0.76182 -0.00000 0.00000 -0.00020 -0.00020 -0.76202 D60 -1.65382 0.00000 0.00000 -0.00017 -0.00017 -1.65399 D61 0.41738 -0.00000 0.00000 -0.00024 -0.00024 0.41715 D62 2.56549 -0.00000 0.00000 -0.00013 -0.00013 2.56536 D63 3.13113 0.00001 0.00000 0.00007 0.00007 3.13120 D64 -1.08085 0.00000 0.00000 -0.00000 -0.00000 -1.08085 D65 1.06726 0.00000 0.00000 0.00011 0.00011 1.06736 D66 2.39200 0.00000 0.00000 -0.00049 -0.00049 2.39151 D67 -1.74095 0.00000 0.00000 -0.00040 -0.00040 -1.74134 D68 0.32964 0.00000 0.00000 -0.00051 -0.00051 0.32912 D69 0.70038 -0.00000 0.00000 -0.00084 -0.00084 0.69954 D70 2.85062 -0.00000 0.00000 -0.00074 -0.00074 2.84988 D71 -1.36198 -0.00000 0.00000 -0.00086 -0.00086 -1.36284 D72 -2.62685 -0.00000 0.00000 -0.00091 -0.00091 -2.62776 D73 -0.47661 -0.00000 0.00000 -0.00081 -0.00081 -0.47742 D74 1.59397 -0.00000 0.00000 -0.00093 -0.00093 1.59304 D75 -1.12789 -0.00000 0.00000 -0.00109 -0.00109 -1.12898 D76 1.02235 -0.00000 0.00000 -0.00100 -0.00100 1.02135 D77 3.09294 -0.00000 0.00000 -0.00112 -0.00112 3.09182 D78 3.07753 0.00000 0.00000 -0.00009 -0.00009 3.07744 D79 0.45198 0.00000 0.00000 0.00048 0.00048 0.45246 D80 -1.66019 0.00000 0.00000 0.00052 0.00052 -1.65967 D81 2.54943 0.00000 0.00000 0.00048 0.00048 2.54991 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002632 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-2.793706D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3935 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4317 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3934 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3909 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0867 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4322 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5053 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3023 -DE/DX = 0.0 ! ! R16 R(8,19) 2.3895 -DE/DX = 0.0 ! ! R17 R(8,21) 2.4213 -DE/DX = 0.0 ! ! R18 R(8,28) 2.2758 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R20 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R21 R(9,12) 1.092 -DE/DX = 0.0 ! ! R22 R(19,20) 1.486 -DE/DX = 0.0 ! ! R23 R(19,24) 1.4831 -DE/DX = 0.0 ! ! R24 R(19,28) 1.0713 -DE/DX = 0.0 ! ! R25 R(19,29) 2.6386 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0936 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0883 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0907 -DE/DX = 0.0 ! ! R29 R(24,25) 1.0905 -DE/DX = 0.0 ! ! R30 R(24,26) 1.0881 -DE/DX = 0.0 ! ! R31 R(24,27) 1.0972 -DE/DX = 0.0 ! ! R32 R(28,29) 2.7132 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.3593 -DE/DX = 0.0 ! ! A2 A(2,1,17) 112.053 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.9083 -DE/DX = 0.0 ! ! A4 A(16,1,17) 106.1039 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.243 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.9541 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7353 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.2084 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0325 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.6143 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.8991 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.4866 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.8651 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.5827 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.5521 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.6004 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.4623 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.9372 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1057 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.9362 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.9566 -DE/DX = 0.0 ! ! A22 A(2,7,6) 117.7795 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.9531 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.2673 -DE/DX = 0.0 ! ! A25 A(7,8,19) 118.5241 -DE/DX = 0.0 ! ! A26 A(7,8,21) 132.8229 -DE/DX = 0.0 ! ! A27 A(7,8,28) 120.6147 -DE/DX = 0.0 ! ! A28 A(19,8,21) 51.4748 -DE/DX = 0.0 ! ! A29 A(21,8,28) 71.6105 -DE/DX = 0.0 ! ! A30 A(6,9,10) 111.7666 -DE/DX = 0.0 ! ! A31 A(6,9,11) 111.4141 -DE/DX = 0.0 ! ! A32 A(6,9,12) 111.0352 -DE/DX = 0.0 ! ! A33 A(10,9,11) 106.1489 -DE/DX = 0.0 ! ! A34 A(10,9,12) 107.9227 -DE/DX = 0.0 ! ! A35 A(11,9,12) 108.3381 -DE/DX = 0.0 ! ! A36 A(8,19,20) 91.8825 -DE/DX = 0.0 ! ! A37 A(8,19,24) 97.8427 -DE/DX = 0.0 ! ! A38 A(8,19,29) 153.0111 -DE/DX = 0.0 ! ! A39 A(20,19,24) 120.8429 -DE/DX = 0.0 ! ! A40 A(20,19,28) 119.1741 -DE/DX = 0.0 ! ! A41 A(20,19,29) 98.2003 -DE/DX = 0.0 ! ! A42 A(24,19,28) 119.1332 -DE/DX = 0.0 ! ! A43 A(24,19,29) 98.2894 -DE/DX = 0.0 ! ! A44 A(19,20,21) 107.1982 -DE/DX = 0.0 ! ! A45 A(19,20,22) 111.9866 -DE/DX = 0.0 ! ! A46 A(19,20,23) 111.2886 -DE/DX = 0.0 ! ! A47 A(21,20,22) 108.3154 -DE/DX = 0.0 ! ! A48 A(21,20,23) 108.2967 -DE/DX = 0.0 ! ! A49 A(22,20,23) 109.6147 -DE/DX = 0.0 ! ! A50 A(8,21,20) 101.9062 -DE/DX = 0.0 ! ! A51 A(19,24,25) 111.3615 -DE/DX = 0.0 ! ! A52 A(19,24,26) 112.017 -DE/DX = 0.0 ! ! A53 A(19,24,27) 108.2341 -DE/DX = 0.0 ! ! A54 A(25,24,26) 109.6498 -DE/DX = 0.0 ! ! A55 A(25,24,27) 107.671 -DE/DX = 0.0 ! ! A56 A(26,24,27) 107.7333 -DE/DX = 0.0 ! ! A57 A(8,28,29) 157.0071 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 121.6331 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -56.5931 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -119.6963 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 62.0776 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 1.0203 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -177.2058 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.7668 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 1.2487 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.5553 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) 179.4603 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.817 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.0316 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.5781 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.2704 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.2997 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.7779 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) -179.716 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) 0.2065 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0846 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) 179.8202 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 179.993 -DE/DX = 0.0 ! ! D22 D(14,4,5,13) -0.1022 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1307 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.673 -DE/DX = 0.0 ! ! D25 D(13,5,6,7) -179.7746 -DE/DX = 0.0 ! ! D26 D(13,5,6,9) -0.2323 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.3712 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.4769 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.9225 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) -0.0745 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 117.9047 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -123.5216 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -2.6642 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -62.5479 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.0259 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) 176.8833 -DE/DX = 0.0 ! ! D37 D(2,7,8,19) -94.8688 -DE/DX = 0.0 ! ! D38 D(2,7,8,21) -32.4392 -DE/DX = 0.0 ! ! D39 D(2,7,8,28) -125.2258 -DE/DX = 0.0 ! ! D40 D(6,7,8,19) 85.2879 -DE/DX = 0.0 ! ! D41 D(6,7,8,21) 147.7175 -DE/DX = 0.0 ! ! D42 D(6,7,8,28) 54.9309 -DE/DX = 0.0 ! ! D43 D(7,8,19,20) 137.6308 -DE/DX = 0.0 ! ! D44 D(7,8,19,24) 16.1419 -DE/DX = 0.0 ! ! D45 D(7,8,19,29) -110.0971 -DE/DX = 0.0 ! ! D46 D(21,8,19,20) 13.8388 -DE/DX = 0.0 ! ! D47 D(21,8,19,24) -107.6501 -DE/DX = 0.0 ! ! D48 D(21,8,19,29) 126.1109 -DE/DX = 0.0 ! ! D49 D(7,8,21,20) -114.8031 -DE/DX = 0.0 ! ! D50 D(19,8,21,20) -19.3881 -DE/DX = 0.0 ! ! D51 D(28,8,21,20) 0.2586 -DE/DX = 0.0 ! ! D52 D(7,8,28,29) 102.3085 -DE/DX = 0.0 ! ! D53 D(21,8,28,29) -27.1563 -DE/DX = 0.0 ! ! D54 D(8,19,20,21) -25.702 -DE/DX = 0.0 ! ! D55 D(8,19,20,22) 92.9655 -DE/DX = 0.0 ! ! D56 D(8,19,20,23) -143.951 -DE/DX = 0.0 ! ! D57 D(24,19,20,21) 74.5887 -DE/DX = 0.0 ! ! D58 D(24,19,20,22) -166.7438 -DE/DX = 0.0 ! ! D59 D(24,19,20,23) -43.6603 -DE/DX = 0.0 ! ! D60 D(28,19,20,21) -94.7666 -DE/DX = 0.0 ! ! D61 D(28,19,20,22) 23.9009 -DE/DX = 0.0 ! ! D62 D(28,19,20,23) 146.9843 -DE/DX = 0.0 ! ! D63 D(29,19,20,21) 179.4043 -DE/DX = 0.0 ! ! D64 D(29,19,20,22) -61.9282 -DE/DX = 0.0 ! ! D65 D(29,19,20,23) 61.1553 -DE/DX = 0.0 ! ! D66 D(8,19,24,25) 137.0233 -DE/DX = 0.0 ! ! D67 D(8,19,24,26) -99.7715 -DE/DX = 0.0 ! ! D68 D(8,19,24,27) 18.8574 -DE/DX = 0.0 ! ! D69 D(20,19,24,25) 40.0808 -DE/DX = 0.0 ! ! D70 D(20,19,24,26) 163.286 -DE/DX = 0.0 ! ! D71 D(20,19,24,27) -78.0851 -DE/DX = 0.0 ! ! D72 D(28,19,24,25) -150.5595 -DE/DX = 0.0 ! ! D73 D(28,19,24,26) -27.3544 -DE/DX = 0.0 ! ! D74 D(28,19,24,27) 91.2745 -DE/DX = 0.0 ! ! D75 D(29,19,24,25) -64.6858 -DE/DX = 0.0 ! ! D76 D(29,19,24,26) 58.5193 -DE/DX = 0.0 ! ! D77 D(29,19,24,27) 177.1482 -DE/DX = 0.0 ! ! D78 D(29,19,28,8) 176.3241 -DE/DX = 0.0 ! ! D79 D(19,20,21,8) 25.924 -DE/DX = 0.0 ! ! D80 D(22,20,21,8) -95.0923 -DE/DX = 0.0 ! ! D81 D(23,20,21,8) 146.0989 -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 0.236388D+01 0.600837D+01 0.200418D+02 x 0.227443D+01 0.578102D+01 0.192834D+02 y -0.515887D+00 -0.131125D+01 -0.437387D+01 z -0.385673D+00 -0.980283D+00 -0.326987D+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 0.314803D+03 0.466490D+02 0.519040D+02 aniso 0.246888D+03 0.365850D+02 0.407063D+02 xx 0.402096D+03 0.595845D+02 0.662967D+02 yx -0.111916D+03 -0.165842D+02 -0.184525D+02 yy 0.270197D+03 0.400391D+02 0.445495D+02 zx 0.377712D+02 0.559711D+01 0.622763D+01 zy -0.254952D+02 -0.377800D+01 -0.420359D+01 zz 0.272115D+03 0.403233D+02 0.448657D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00222350 0.00189298 -0.01468964 6 2.73926189 0.62078993 -0.47428001 6 4.49286928 0.50195808 1.48671121 6 7.02662351 1.11288643 1.11154577 6 7.81129258 1.87200373 -1.28928895 6 6.12915208 2.02741332 -3.30292351 6 3.51949556 1.40667505 -2.94282618 8 1.90399930 1.55554631 -4.79331805 6 7.00352100 2.86304342 -5.87770744 1 6.74189592 1.37976164 -7.29543957 1 5.92591795 4.49581323 -6.54791805 1 9.00346069 3.37124157 -5.85198406 1 9.78199100 2.35804139 -1.60109067 1 8.36520876 1.00291890 2.65808132 1 3.85939293 -0.08297033 3.35041384 1 -1.22704015 1.59482249 -0.50677007 1 -0.64181524 -1.59009050 -1.16645223 1 -0.32743274 -0.47515559 1.96665121 6 1.48916553 -1.97163428 -7.58165056 6 -1.30965963 -1.74429957 -7.60139779 1 -1.86071510 -0.82543233 -5.83418327 1 -1.97726174 -0.58877868 -9.16624252 1 -2.21031305 -3.59668539 -7.67581569 6 2.76429536 -3.88110690 -5.97433033 1 1.74087651 -5.66984876 -5.97870443 1 4.71234170 -4.19769711 -6.55161680 1 2.78994241 -3.17550322 -4.02493048 1 2.60192899 -0.54091937 -8.48366419 35 2.04831544 -4.24837355 -11.98178298 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.236388D+01 0.600837D+01 0.200418D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.236388D+01 0.600837D+01 0.200418D+02 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 0.314803D+03 0.466490D+02 0.519040D+02 aniso 0.246888D+03 0.365850D+02 0.407063D+02 xx 0.275198D+03 0.407801D+02 0.453740D+02 yx 0.387402D+02 0.574071D+01 0.638740D+01 yy 0.243530D+03 0.360875D+02 0.401527D+02 zx 0.509600D+02 0.755150D+01 0.840218D+01 zy 0.821528D+02 0.121738D+02 0.135452D+02 zz 0.425680D+03 0.630793D+02 0.701852D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C11H16Br1O1(1-)\ESSELMA N\08-Jan-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-311+G(2d,p) Freq\\C11H16OBr(-1) TS 2 search (H2O)\\-1,1\C,-0.00790 02696,0.0005233402,0.0003547666\C,-0.0049315202,0.0013995413,1.5073456 142\C,1.1942647166,0.0027627533,2.2171718709\C,1.2185439467,-0.0219115 127,3.6101864126\C,0.0083797971,-0.0549465229,4.3046516492\C,-1.213395 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YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 4 hours 6 minutes 21.4 seconds. Elapsed time: 0 days 0 hours 15 minutes 28.8 seconds. File lengths (MBytes): RWF= 674 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 8 14:51:06 2026.