Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316713/Gau-204034.inp" -scrdir="/scratch/webmo-1704971/316713/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 204036. 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) ----------------------------------------------------- 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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=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=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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) SN2 TS 1-bromopropane and 2,6-dimethylphenoxide ------------------------------------------------------------- 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 1 B18 2 A17 3 D16 0 C 19 B19 1 A18 2 D17 0 C 20 B20 19 A19 1 D18 0 H 21 B21 20 A20 19 D19 0 H 21 B22 20 A21 19 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 21 D22 0 H 20 B25 19 A24 21 D23 0 H 19 B26 20 A25 21 D24 0 H 8 B27 20 A26 21 D25 0 Br 19 B28 2 A27 3 D26 0 Variables: B1 1.50648 B2 1.39277 B3 1.39422 B4 1.39435 B5 1.39264 B6 1.4285 B7 1.31022 B8 1.50653 B9 1.09426 B10 1.09449 B11 1.09209 B12 1.08665 B13 1.08396 B14 1.08666 B15 1.09457 B16 1.09412 B17 1.09206 B18 3.96971 B19 1.49235 B20 1.52707 B21 1.09198 B22 1.09154 B23 1.09273 B24 1.09473 B25 1.09221 B26 1.07327 B27 2.35949 B28 2.46212 A1 120.74829 A2 121.58353 A3 118.83781 A4 121.57007 A5 119.99084 A6 121.07683 A7 119.18117 A8 111.98871 A9 111.47665 A10 110.95029 A11 118.93165 A12 120.57475 A13 119.50461 A14 111.47362 A15 112.00357 A16 110.94596 A17 73.61152 A18 108.98429 A19 114.81475 A20 110.58982 A21 111.09565 A22 110.93849 A23 105.28341 A24 109.33762 A25 121.0811 A26 50.533 A27 129.58395 D1 -178.98157 D2 0.31091 D3 -0.36844 D4 0.01978 D5 -179.71421 D6 -178.82559 D7 -61.35141 D8 57.32472 D9 178.01878 D10 -179.82338 D11 -179.92899 D12 -179.53522 D13 120.91529 D14 -120.3933 D15 0.28639 D16 -148.20182 D17 -130.4205 D18 -59.37886 D19 177.03438 D20 -62.92194 D21 57.42703 D22 120.92682 D23 -125.31586 D24 -20.26654 D25 134.41533 D26 42.96326 Add virtual bond connecting atoms C19 and O8 Dist= 4.25D+00. Add virtual bond connecting atoms H25 and O8 Dist= 4.41D+00. Add virtual bond connecting atoms H27 and O8 Dist= 4.42D+00. Add virtual bond connecting atoms H27 and H17 Dist= 4.55D+00. Add virtual bond connecting atoms H28 and O8 Dist= 4.46D+00. Add virtual bond connecting atoms Br29 and C19 Dist= 4.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5065 estimate D2E/DX2 ! ! R2 R(1,16) 1.0946 estimate D2E/DX2 ! ! R3 R(1,17) 1.0941 estimate D2E/DX2 ! ! R4 R(1,18) 1.0921 estimate D2E/DX2 ! ! R5 R(2,3) 1.3928 estimate D2E/DX2 ! ! R6 R(2,7) 1.4285 estimate D2E/DX2 ! ! R7 R(3,4) 1.3942 estimate D2E/DX2 ! ! R8 R(3,15) 1.0867 estimate D2E/DX2 ! ! R9 R(4,5) 1.3943 estimate D2E/DX2 ! ! R10 R(4,14) 1.084 estimate D2E/DX2 ! ! R11 R(5,6) 1.3926 estimate D2E/DX2 ! ! R12 R(5,13) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.4286 estimate D2E/DX2 ! ! R14 R(6,9) 1.5065 estimate D2E/DX2 ! ! R15 R(7,8) 1.3102 estimate D2E/DX2 ! ! R16 R(8,19) 2.2483 estimate D2E/DX2 ! ! R17 R(8,25) 2.3324 estimate D2E/DX2 ! ! R18 R(8,27) 2.3387 estimate D2E/DX2 ! ! R19 R(8,28) 2.3595 estimate D2E/DX2 ! ! R20 R(9,10) 1.0943 estimate D2E/DX2 ! ! R21 R(9,11) 1.0945 estimate D2E/DX2 ! ! R22 R(9,12) 1.0921 estimate D2E/DX2 ! ! R23 R(17,27) 2.4057 estimate D2E/DX2 ! ! R24 R(19,20) 1.4924 estimate D2E/DX2 ! ! R25 R(19,27) 1.0733 estimate D2E/DX2 ! ! R26 R(19,28) 1.0731 estimate D2E/DX2 ! ! R27 R(19,29) 2.4621 estimate D2E/DX2 ! ! R28 R(20,21) 1.5271 estimate D2E/DX2 ! ! R29 R(20,25) 1.0947 estimate D2E/DX2 ! ! R30 R(20,26) 1.0922 estimate D2E/DX2 ! ! R31 R(21,22) 1.092 estimate D2E/DX2 ! ! R32 R(21,23) 1.0915 estimate D2E/DX2 ! ! R33 R(21,24) 1.0927 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.4736 estimate D2E/DX2 ! ! A2 A(2,1,17) 112.0036 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.946 estimate D2E/DX2 ! ! A4 A(16,1,17) 106.0854 estimate D2E/DX2 ! ! A5 A(16,1,18) 108.1746 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.9311 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7483 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.2534 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.9908 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5835 estimate D2E/DX2 ! ! A11 A(2,3,15) 118.9117 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.5046 estimate D2E/DX2 ! ! A13 A(3,4,5) 118.8378 estimate D2E/DX2 ! ! A14 A(3,4,14) 120.5747 estimate D2E/DX2 ! ! A15 A(5,4,14) 120.587 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.5701 estimate D2E/DX2 ! ! A17 A(4,5,13) 119.4982 estimate D2E/DX2 ! ! A18 A(6,5,13) 118.9317 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0052 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.8068 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.1812 estimate D2E/DX2 ! ! A22 A(2,7,6) 118.0111 estimate D2E/DX2 ! ! A23 A(2,7,8) 121.0768 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.9095 estimate D2E/DX2 ! ! A25 A(7,8,19) 114.9088 estimate D2E/DX2 ! ! A26 A(7,8,27) 98.821 estimate D2E/DX2 ! ! A27 A(7,8,28) 100.6457 estimate D2E/DX2 ! ! A28 A(19,8,25) 53.7051 estimate D2E/DX2 ! ! A29 A(25,8,27) 73.2819 estimate D2E/DX2 ! ! A30 A(25,8,28) 65.9894 estimate D2E/DX2 ! ! A31 A(27,8,28) 45.9688 estimate D2E/DX2 ! ! A32 A(6,9,10) 111.9887 estimate D2E/DX2 ! ! A33 A(6,9,11) 111.4766 estimate D2E/DX2 ! ! A34 A(6,9,12) 110.9503 estimate D2E/DX2 ! ! A35 A(10,9,11) 106.0796 estimate D2E/DX2 ! ! A36 A(10,9,12) 107.8977 estimate D2E/DX2 ! ! A37 A(11,9,12) 108.222 estimate D2E/DX2 ! ! A38 A(1,17,27) 126.6235 estimate D2E/DX2 ! ! A39 A(8,19,20) 94.2431 estimate D2E/DX2 ! ! A40 A(8,19,29) 163.0053 estimate D2E/DX2 ! ! A41 A(20,19,27) 121.0811 estimate D2E/DX2 ! ! A42 A(20,19,28) 120.002 estimate D2E/DX2 ! ! A43 A(20,19,29) 102.7421 estimate D2E/DX2 ! ! A44 A(27,19,28) 117.4726 estimate D2E/DX2 ! ! A45 A(27,19,29) 89.424 estimate D2E/DX2 ! ! A46 A(28,19,29) 89.5119 estimate D2E/DX2 ! ! A47 A(19,20,21) 114.8148 estimate D2E/DX2 ! ! A48 A(19,20,25) 105.2834 estimate D2E/DX2 ! ! A49 A(19,20,26) 109.3376 estimate D2E/DX2 ! ! A50 A(21,20,25) 109.8382 estimate D2E/DX2 ! ! A51 A(21,20,26) 110.863 estimate D2E/DX2 ! ! A52 A(25,20,26) 106.2248 estimate D2E/DX2 ! ! A53 A(20,21,22) 110.5898 estimate D2E/DX2 ! ! A54 A(20,21,23) 111.0956 estimate D2E/DX2 ! ! A55 A(20,21,24) 110.9385 estimate D2E/DX2 ! ! A56 A(22,21,23) 108.1009 estimate D2E/DX2 ! ! A57 A(22,21,24) 107.835 estimate D2E/DX2 ! ! A58 A(23,21,24) 108.1586 estimate D2E/DX2 ! ! A59 A(8,25,20) 102.8994 estimate D2E/DX2 ! ! A60 A(8,27,17) 74.1399 estimate D2E/DX2 ! ! A61 A(17,27,19) 142.5617 estimate D2E/DX2 ! ! A62 L(7,8,25,27,-1) 172.1029 estimate D2E/DX2 ! ! A63 L(7,8,25,27,-2) 191.1765 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 120.9153 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -58.0933 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -120.3933 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 60.5981 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 0.2864 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -178.7222 estimate D2E/DX2 ! ! D7 D(2,1,17,27) -27.7249 estimate D2E/DX2 ! ! D8 D(16,1,17,27) 94.1081 estimate D2E/DX2 ! ! D9 D(18,1,17,27) -150.1379 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -178.9816 estimate D2E/DX2 ! ! D11 D(1,2,3,15) 0.8654 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 0.0198 estimate D2E/DX2 ! ! D13 D(7,2,3,15) 179.8668 estimate D2E/DX2 ! ! D14 D(1,2,7,6) 178.7249 estimate D2E/DX2 ! ! D15 D(1,2,7,8) -0.6979 estimate D2E/DX2 ! ! D16 D(3,2,7,6) -0.2914 estimate D2E/DX2 ! ! D17 D(3,2,7,8) -179.7142 estimate D2E/DX2 ! ! D18 D(2,3,4,5) 0.3109 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -179.929 estimate D2E/DX2 ! ! D20 D(15,3,4,5) -179.5352 estimate D2E/DX2 ! ! D21 D(15,3,4,14) 0.2249 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -0.3684 estimate D2E/DX2 ! ! D23 D(3,4,5,13) 179.5483 estimate D2E/DX2 ! ! D24 D(14,4,5,6) 179.8715 estimate D2E/DX2 ! ! D25 D(14,4,5,13) -0.2117 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 0.0939 estimate D2E/DX2 ! ! D27 D(4,5,6,9) 179.1399 estimate D2E/DX2 ! ! D28 D(13,5,6,7) -179.8234 estimate D2E/DX2 ! ! D29 D(13,5,6,9) -0.7774 estimate D2E/DX2 ! ! D30 D(5,6,7,2) 0.2359 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 179.6597 estimate D2E/DX2 ! ! D32 D(9,6,7,2) -178.8256 estimate D2E/DX2 ! ! D33 D(9,6,7,8) 0.5982 estimate D2E/DX2 ! ! D34 D(5,6,9,10) 119.5948 estimate D2E/DX2 ! ! D35 D(5,6,9,11) -121.7291 estimate D2E/DX2 ! ! D36 D(5,6,9,12) -1.035 estimate D2E/DX2 ! ! D37 D(7,6,9,10) -61.3514 estimate D2E/DX2 ! ! D38 D(7,6,9,11) 57.3247 estimate D2E/DX2 ! ! D39 D(7,6,9,12) 178.0188 estimate D2E/DX2 ! ! D40 D(2,7,8,19) -90.3558 estimate D2E/DX2 ! ! D41 D(2,7,8,27) -67.6275 estimate D2E/DX2 ! ! D42 D(2,7,8,28) -114.2725 estimate D2E/DX2 ! ! D43 D(6,7,8,19) 90.2382 estimate D2E/DX2 ! ! D44 D(6,7,8,27) 112.9664 estimate D2E/DX2 ! ! D45 D(6,7,8,28) 66.3215 estimate D2E/DX2 ! ! D46 D(7,8,19,20) 178.1538 estimate D2E/DX2 ! ! D47 D(7,8,19,29) 0.0627 estimate D2E/DX2 ! ! D48 D(25,8,19,20) -10.1977 estimate D2E/DX2 ! ! D49 D(25,8,19,29) 171.7112 estimate D2E/DX2 ! ! D50 D(19,8,25,20) 14.2953 estimate D2E/DX2 ! ! D51 D(27,8,25,20) -6.6385 estimate D2E/DX2 ! ! D52 D(28,8,25,20) 42.0101 estimate D2E/DX2 ! ! D53 D(7,8,27,17) 66.4146 estimate D2E/DX2 ! ! D54 D(25,8,27,17) -124.7619 estimate D2E/DX2 ! ! D55 D(28,8,27,17) 162.73 estimate D2E/DX2 ! ! D56 D(1,17,27,8) -25.141 estimate D2E/DX2 ! ! D57 D(1,17,27,19) -50.3616 estimate D2E/DX2 ! ! D58 D(8,19,20,21) -102.5558 estimate D2E/DX2 ! ! D59 D(8,19,20,25) 18.3711 estimate D2E/DX2 ! ! D60 D(8,19,20,26) 132.1284 estimate D2E/DX2 ! ! D61 D(27,19,20,21) -20.2665 estimate D2E/DX2 ! ! D62 D(27,19,20,25) 100.6603 estimate D2E/DX2 ! ! D63 D(27,19,20,26) -145.5824 estimate D2E/DX2 ! ! D64 D(28,19,20,21) 173.7923 estimate D2E/DX2 ! ! D65 D(28,19,20,25) -65.2809 estimate D2E/DX2 ! ! D66 D(28,19,20,26) 48.4764 estimate D2E/DX2 ! ! D67 D(29,19,20,21) 76.8723 estimate D2E/DX2 ! ! D68 D(29,19,20,25) -162.2009 estimate D2E/DX2 ! ! D69 D(29,19,20,26) -48.4435 estimate D2E/DX2 ! ! D70 D(20,19,27,17) -64.111 estimate D2E/DX2 ! ! D71 D(28,19,27,17) 102.1731 estimate D2E/DX2 ! ! D72 D(29,19,27,17) -168.6766 estimate D2E/DX2 ! ! D73 D(19,20,21,22) 177.0344 estimate D2E/DX2 ! ! D74 D(19,20,21,23) -62.9219 estimate D2E/DX2 ! ! D75 D(19,20,21,24) 57.427 estimate D2E/DX2 ! ! D76 D(25,20,21,22) 58.6396 estimate D2E/DX2 ! ! D77 D(25,20,21,23) 178.6833 estimate D2E/DX2 ! ! D78 D(25,20,21,24) -60.9677 estimate D2E/DX2 ! ! D79 D(26,20,21,22) -58.4495 estimate D2E/DX2 ! ! D80 D(26,20,21,23) 61.5942 estimate D2E/DX2 ! ! D81 D(26,20,21,24) -178.0568 estimate D2E/DX2 ! ! D82 D(19,20,25,8) -18.1086 estimate D2E/DX2 ! ! D83 D(21,20,25,8) 106.0237 estimate D2E/DX2 ! ! D84 D(26,20,25,8) -134.0232 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 1.506479 3 6 0 1.196977 0.000000 2.218557 4 6 0 1.217396 -0.021110 3.612472 5 6 0 0.006073 -0.049290 4.302478 6 6 0 -1.214828 -0.049092 3.632518 7 6 0 -1.246130 -0.021563 2.204549 8 8 0 -2.384598 -0.027593 1.556062 9 6 0 -2.513264 -0.099205 4.394870 10 1 0 -3.136704 0.778812 4.200410 11 1 0 -3.114015 -0.967448 4.106482 12 1 0 -2.332688 -0.150997 5.470687 13 1 0 0.009559 -0.073381 5.388853 14 1 0 2.158574 -0.019615 4.150199 15 1 0 2.134755 0.014368 1.669745 16 1 0 -0.523321 -0.873877 -0.400692 17 1 0 -0.513230 0.875014 -0.409927 18 1 0 1.019880 -0.005098 -0.390397 19 6 0 -3.236818 2.006770 1.120049 20 6 0 -4.418182 1.475130 0.379203 21 6 0 -4.319242 1.575186 -1.141374 22 1 0 -5.192703 1.120953 -1.613759 23 1 0 -4.262465 2.616495 -1.463711 24 1 0 -3.431350 1.055704 -1.509957 25 1 0 -4.497519 0.424966 0.678041 26 1 0 -5.323861 1.965243 0.743159 27 1 0 -2.285197 2.120648 0.636983 28 1 0 -3.259028 2.069883 2.191019 29 35 0 -3.566165 4.443330 0.990648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506479 0.000000 3 C 2.520863 1.392770 0.000000 4 C 3.812146 2.432634 1.394225 0.000000 5 C 4.302764 2.796440 2.400709 1.394347 0.000000 6 C 3.830588 2.449134 2.796157 2.432467 1.392640 7 C 2.532457 1.428498 2.443242 2.837466 2.443377 8 O 2.847525 2.385273 3.642436 4.147678 3.641234 9 C 5.063716 3.830031 4.302565 3.812620 2.521525 10 H 5.299897 4.207461 4.828569 4.465841 3.251649 11 H 5.243686 4.170499 4.804672 4.461023 3.258279 12 H 5.949172 4.602084 4.801841 4.009106 2.616269 13 H 5.389361 3.883079 3.386166 2.148751 1.086648 14 H 4.678032 3.413075 2.157845 1.083960 2.158085 15 H 2.710246 2.141037 1.086659 2.148719 3.386239 16 H 1.094568 2.162135 3.253237 4.456770 4.804166 17 H 1.094118 2.168333 3.255670 4.469654 4.830194 18 H 1.092058 2.153676 2.614963 4.007771 4.801336 19 C 3.969714 3.827982 4.989226 5.492222 4.987142 20 C 4.673344 4.792400 6.090094 6.667272 6.106553 21 C 4.737066 5.305487 6.648234 7.470046 7.140224 22 H 5.552020 6.160892 7.534666 8.349083 7.962324 23 H 5.211248 5.816931 7.085947 7.921709 7.653481 24 H 3.894694 4.689090 6.036368 7.000690 6.842609 25 H 4.568152 4.592884 5.914480 6.439731 5.800328 26 H 5.723457 5.726110 6.968522 7.413947 6.718281 27 H 3.181984 3.236557 4.373107 5.070387 4.836777 28 H 4.439171 3.921004 4.913365 5.141124 4.428323 29 Br 5.782915 5.720734 6.628610 7.048947 6.626670 6 7 8 9 10 6 C 0.000000 7 C 1.428578 0.000000 8 O 2.383379 1.310222 0.000000 9 C 1.506529 2.531633 2.842625 0.000000 10 H 2.168302 2.863273 2.865053 1.094260 0.000000 11 H 2.162159 2.828612 2.814253 1.094494 1.748932 12 H 2.153801 3.444564 3.916914 1.092095 1.767651 13 H 2.141127 3.423337 4.519333 2.711697 3.469524 14 H 3.413020 3.921425 5.231637 4.678918 5.355369 15 H 3.882809 3.423111 4.520977 5.389182 5.897196 16 H 4.174354 2.834814 2.830094 5.249515 5.543581 17 H 4.205660 2.859454 2.860390 5.294839 5.305382 18 H 4.602141 3.445114 3.921693 5.949012 6.242372 19 C 3.824594 3.041893 2.248337 3.960191 3.317609 20 C 4.813398 3.953972 2.789021 4.715171 4.090070 21 C 5.921631 4.815478 3.686178 6.059302 5.528767 22 H 6.686997 5.608944 4.387753 6.691174 6.176468 23 H 6.508840 5.432657 4.431322 6.690120 6.060255 24 H 5.707767 4.442212 3.416094 6.086353 5.724665 25 H 4.441816 3.619550 2.332416 4.245803 3.792639 26 H 5.412033 4.765601 3.643003 5.049396 4.259562 27 H 3.850545 2.850613 2.338702 4.370524 3.901743 28 H 3.278221 2.902773 2.359492 3.180891 2.391543 29 Br 5.717528 5.176041 4.658857 5.773384 4.890369 11 12 13 14 15 11 H 0.000000 12 H 1.771474 0.000000 13 H 3.492928 2.344961 0.000000 14 H 5.357285 4.683203 2.481012 0.000000 15 H 5.869518 5.867925 4.284381 2.480801 0.000000 16 H 5.199525 6.186231 5.868866 5.350975 3.484402 17 H 5.527812 6.240573 5.899035 5.360378 3.475280 18 H 6.183617 6.753762 5.867294 4.681223 2.342544 19 C 4.216614 4.939783 5.752276 6.511398 5.755487 20 C 4.643237 5.737315 6.862898 7.727122 6.836689 21 C 5.954624 7.116562 8.006257 8.515060 7.210591 22 H 6.434556 7.745122 8.804915 9.410919 8.105404 23 H 6.722398 7.711610 8.511360 8.927195 7.583801 24 H 5.978147 7.168862 7.791551 8.027511 6.494337 25 H 3.950583 5.290339 6.538643 7.520446 6.718566 26 H 4.979562 5.981230 7.360967 8.457802 7.765013 27 H 4.718125 5.341097 5.714887 6.055619 5.003898 28 H 3.593801 4.067755 5.050087 6.128197 5.795668 29 Br 6.260143 6.534528 7.247806 7.916646 7.251026 16 17 18 19 20 16 H 0.000000 17 H 1.748944 0.000000 18 H 1.770975 1.767881 0.000000 19 C 4.239557 3.322594 4.944546 0.000000 20 C 4.614760 4.028836 5.688223 1.492353 0.000000 21 C 4.577721 3.938398 5.618495 2.544001 1.527074 22 H 5.220537 4.838095 6.431236 3.476185 2.167307 23 H 5.224357 4.266143 5.993990 2.845968 2.173313 24 H 3.662019 3.123802 4.710855 2.803445 2.172253 25 H 4.317975 4.154609 5.636329 2.070469 1.094734 26 H 5.693345 5.065607 6.738712 2.121207 1.092212 27 H 3.626039 2.405721 4.061753 1.073268 2.243384 28 H 4.781922 3.966364 5.410943 1.073058 2.231602 29 Br 6.282310 4.900501 6.536636 2.462121 3.148017 21 22 23 24 25 21 C 0.000000 22 H 1.091975 0.000000 23 H 1.091535 1.767626 0.000000 24 H 1.092734 1.765616 1.768886 0.000000 25 H 2.159875 2.493998 3.073296 2.514336 0.000000 26 H 2.170914 2.507008 2.533962 3.079836 1.749152 27 H 2.756342 3.810357 2.927177 2.656525 2.787721 28 H 3.531801 4.372173 3.829193 3.841286 2.555134 29 Br 3.652245 4.524019 3.137839 4.212744 4.136713 26 27 28 29 26 H 0.000000 27 H 3.044487 0.000000 28 H 2.524041 1.834653 0.000000 29 Br 3.048222 2.675969 2.677402 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 -1.700831 2.379064 -0.996973 2 6 0 -2.317793 1.047620 -0.656246 3 6 0 -3.384909 0.546611 -1.397908 4 6 0 -3.982560 -0.673544 -1.085026 5 6 0 -3.498457 -1.400419 0.001943 6 6 0 -2.432963 -0.939291 0.771052 7 6 0 -1.810192 0.306873 0.454718 8 8 0 -0.810898 0.760697 1.170355 9 6 0 -1.936137 -1.729458 1.953604 10 1 0 -0.888646 -2.024276 1.838492 11 1 0 -1.986481 -1.143596 2.876722 12 1 0 -2.526982 -2.637331 2.092672 13 1 0 -3.961101 -2.349226 0.259877 14 1 0 -4.811586 -1.048566 -1.674130 15 1 0 -3.758485 1.125659 -2.238131 16 1 0 -1.758966 3.075048 -0.154176 17 1 0 -0.638429 2.287861 -1.242083 18 1 0 -2.204978 2.835769 -1.851283 19 6 0 1.226447 0.128247 0.460249 20 6 0 1.953764 0.898460 1.511391 21 6 0 2.576663 2.207406 1.031173 22 1 0 3.044269 2.738111 1.863103 23 1 0 3.340709 2.024175 0.273473 24 1 0 1.818711 2.864928 0.598459 25 1 0 1.208270 1.104073 2.286249 26 1 0 2.706271 0.256495 1.974578 27 1 0 0.880892 0.605356 -0.436892 28 1 0 0.842769 -0.849411 0.680315 29 35 0 3.057793 -0.902287 -0.822798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7965293 0.2536401 0.2412386 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 1037.4355365336 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.10D-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. SCF Done: E(RB3LYP) = -3078.38681498 A.U. after 17 cycles NFock= 17 Conv=0.40D-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 -- -482.62120 -62.27573 -56.09417 -56.09229 -56.09228 Alpha occ. eigenvalues -- -18.92632 -10.10917 -10.07389 -10.05874 -10.05098 Alpha occ. eigenvalues -- -10.04273 -10.04271 -10.03917 -10.03917 -10.03592 Alpha occ. eigenvalues -- -10.03590 -10.03327 -8.49396 -6.32062 -6.31470 Alpha occ. eigenvalues -- -6.31467 -2.43155 -2.42995 -2.42993 -2.42522 Alpha occ. eigenvalues -- -2.42521 -0.83367 -0.71126 -0.68086 -0.65199 Alpha occ. eigenvalues -- -0.61446 -0.58676 -0.55550 -0.55288 -0.54534 Alpha occ. eigenvalues -- -0.47434 -0.44645 -0.44343 -0.36277 -0.35499 Alpha occ. eigenvalues -- -0.34536 -0.33942 -0.31359 -0.30669 -0.30071 Alpha occ. eigenvalues -- -0.28842 -0.28237 -0.27715 -0.27190 -0.25389 Alpha occ. eigenvalues -- -0.25109 -0.24325 -0.24221 -0.22642 -0.21738 Alpha occ. eigenvalues -- -0.21013 -0.18670 -0.14176 -0.11945 -0.11929 Alpha occ. eigenvalues -- -0.11254 -0.09718 -0.05800 Alpha virt. eigenvalues -- 0.07417 0.09686 0.10248 0.10728 0.11627 Alpha virt. eigenvalues -- 0.11847 0.12208 0.12869 0.13725 0.14001 Alpha virt. eigenvalues -- 0.14389 0.14450 0.15178 0.15659 0.16333 Alpha virt. eigenvalues -- 0.16989 0.17072 0.17223 0.17330 0.18303 Alpha virt. eigenvalues -- 0.18731 0.19390 0.19606 0.20105 0.20190 Alpha virt. eigenvalues -- 0.20558 0.21053 0.21340 0.22749 0.22944 Alpha virt. eigenvalues -- 0.24074 0.24412 0.24850 0.25515 0.25547 Alpha virt. eigenvalues -- 0.25881 0.26910 0.27045 0.27238 0.27795 Alpha virt. eigenvalues -- 0.28842 0.29343 0.29608 0.29990 0.30041 Alpha virt. eigenvalues -- 0.30279 0.31372 0.31658 0.31867 0.32053 Alpha virt. eigenvalues -- 0.32199 0.32937 0.33651 0.33772 0.34024 Alpha virt. eigenvalues -- 0.34366 0.35265 0.35553 0.36336 0.36701 Alpha virt. eigenvalues -- 0.37355 0.37668 0.38417 0.39221 0.39313 Alpha virt. eigenvalues -- 0.39906 0.40555 0.41710 0.41956 0.42653 Alpha virt. eigenvalues -- 0.43451 0.43667 0.45225 0.46199 0.47473 Alpha virt. eigenvalues -- 0.48378 0.48837 0.49486 0.50083 0.50378 Alpha virt. eigenvalues -- 0.51155 0.51758 0.52533 0.53108 0.53339 Alpha virt. eigenvalues -- 0.53687 0.54096 0.54884 0.55615 0.56289 Alpha virt. eigenvalues -- 0.57125 0.58197 0.58866 0.60598 0.63066 Alpha virt. eigenvalues -- 0.63190 0.63668 0.64092 0.64635 0.65047 Alpha virt. eigenvalues -- 0.65700 0.66144 0.66334 0.66929 0.68718 Alpha virt. eigenvalues -- 0.68962 0.70241 0.70375 0.70593 0.71604 Alpha virt. eigenvalues -- 0.72643 0.72952 0.73788 0.74196 0.74789 Alpha virt. eigenvalues -- 0.75152 0.75603 0.75798 0.77291 0.77702 Alpha virt. eigenvalues -- 0.78104 0.79051 0.79483 0.80059 0.80694 Alpha virt. eigenvalues -- 0.81594 0.81809 0.82340 0.83481 0.84165 Alpha virt. eigenvalues -- 0.84799 0.85232 0.85582 0.86486 0.87105 Alpha virt. eigenvalues -- 0.88135 0.88881 0.89535 0.90403 0.91973 Alpha virt. eigenvalues -- 0.92384 0.93064 0.94415 0.94806 0.95826 Alpha virt. eigenvalues -- 0.96186 0.97283 0.98572 0.98687 0.99693 Alpha virt. eigenvalues -- 1.01481 1.03307 1.04628 1.05686 1.06645 Alpha virt. eigenvalues -- 1.07887 1.09699 1.10581 1.13014 1.13145 Alpha virt. eigenvalues -- 1.15535 1.16867 1.19424 1.20063 1.21639 Alpha virt. eigenvalues -- 1.21810 1.22610 1.22841 1.25635 1.26980 Alpha virt. eigenvalues -- 1.27967 1.28680 1.30105 1.31173 1.32072 Alpha virt. eigenvalues -- 1.33337 1.34651 1.35464 1.36171 1.37405 Alpha virt. eigenvalues -- 1.38018 1.40170 1.40600 1.41830 1.42995 Alpha virt. eigenvalues -- 1.44046 1.44685 1.45637 1.46443 1.46971 Alpha virt. eigenvalues -- 1.48784 1.49023 1.50238 1.51616 1.53493 Alpha virt. eigenvalues -- 1.54445 1.54573 1.56108 1.57986 1.59352 Alpha virt. eigenvalues -- 1.59987 1.61190 1.62739 1.67072 1.68260 Alpha virt. eigenvalues -- 1.72421 1.73284 1.77175 1.82213 1.82633 Alpha virt. eigenvalues -- 1.85420 1.86385 1.87420 1.88512 1.89248 Alpha virt. eigenvalues -- 1.90846 1.91913 1.93030 1.93828 1.96753 Alpha virt. eigenvalues -- 1.98424 1.99384 2.01838 2.02315 2.03262 Alpha virt. eigenvalues -- 2.05266 2.05740 2.07149 2.10350 2.11802 Alpha virt. eigenvalues -- 2.12431 2.12726 2.14558 2.16186 2.17816 Alpha virt. eigenvalues -- 2.18324 2.21661 2.22394 2.22622 2.23147 Alpha virt. eigenvalues -- 2.27404 2.29246 2.30969 2.34275 2.34622 Alpha virt. eigenvalues -- 2.35175 2.35729 2.37975 2.40279 2.40750 Alpha virt. eigenvalues -- 2.42645 2.44683 2.45683 2.46102 2.47436 Alpha virt. eigenvalues -- 2.48160 2.48685 2.49714 2.50472 2.52729 Alpha virt. eigenvalues -- 2.54532 2.56979 2.58634 2.60278 2.60651 Alpha virt. eigenvalues -- 2.68190 2.69227 2.69477 2.76087 2.78575 Alpha virt. eigenvalues -- 2.78960 2.79120 2.79816 2.81492 2.82631 Alpha virt. eigenvalues -- 2.83932 2.84119 2.87245 2.88790 2.89679 Alpha virt. eigenvalues -- 2.90115 2.92106 2.93667 2.97380 2.98185 Alpha virt. eigenvalues -- 2.99128 2.99829 3.02549 3.06546 3.06610 Alpha virt. eigenvalues -- 3.10546 3.11754 3.16394 3.19150 3.22138 Alpha virt. eigenvalues -- 3.22703 3.24853 3.26596 3.30996 3.31373 Alpha virt. eigenvalues -- 3.32015 3.33833 3.34247 3.36692 3.37389 Alpha virt. eigenvalues -- 3.38312 3.38924 3.40711 3.41301 3.43211 Alpha virt. eigenvalues -- 3.43590 3.44896 3.46610 3.48419 3.50205 Alpha virt. eigenvalues -- 3.50961 3.52083 3.53535 3.55802 3.57807 Alpha virt. eigenvalues -- 3.59016 3.61610 3.62381 3.62801 3.63346 Alpha virt. eigenvalues -- 3.64153 3.64772 3.64887 3.70003 3.71211 Alpha virt. eigenvalues -- 3.71624 3.72002 3.73165 3.73403 3.74765 Alpha virt. eigenvalues -- 3.75538 3.75841 3.77061 3.78412 3.80030 Alpha virt. eigenvalues -- 3.81703 3.82290 3.83933 3.89037 3.89180 Alpha virt. eigenvalues -- 3.92159 3.95447 3.96765 3.99010 3.99657 Alpha virt. eigenvalues -- 4.03513 4.07659 4.10985 4.12121 4.19012 Alpha virt. eigenvalues -- 4.20091 4.25733 4.26932 4.29217 4.33002 Alpha virt. eigenvalues -- 4.33990 4.34297 4.34317 4.35079 4.37508 Alpha virt. eigenvalues -- 4.40248 4.48010 4.51154 4.52785 4.62838 Alpha virt. eigenvalues -- 4.71533 4.76014 4.79644 4.98219 5.00250 Alpha virt. eigenvalues -- 5.35225 5.38642 5.61030 6.16331 6.39336 Alpha virt. eigenvalues -- 6.40441 6.43659 6.47350 6.50545 6.94104 Alpha virt. eigenvalues -- 7.07611 7.18523 7.29500 7.46272 7.57253 Alpha virt. eigenvalues -- 7.75689 7.77221 7.87872 23.80143 24.00720 Alpha virt. eigenvalues -- 24.06353 24.06579 24.09109 24.17459 24.21593 Alpha virt. eigenvalues -- 24.24531 24.31359 24.31379 24.40656 48.19808 Alpha virt. eigenvalues -- 50.27873 289.96967 289.98422 290.092241021.01122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.161823 0.237055 -0.247485 -0.057762 0.286246 -0.801360 2 C 0.237055 10.511622 -2.506482 0.944891 -1.142063 0.570199 3 C -0.247485 -2.506482 9.060180 -0.569441 0.843125 -1.437700 4 C -0.057762 0.944891 -0.569441 6.105757 -0.616409 1.083313 5 C 0.286246 -1.142063 0.843125 -0.616409 9.231964 -2.838382 6 C -0.801360 0.570199 -1.437700 1.083313 -2.838382 11.013065 7 C -0.125612 -2.741642 1.163789 -1.150228 1.055488 -2.867437 8 O -0.102302 -0.024492 -0.093866 0.015800 -0.042514 0.037792 9 C -0.151489 -0.762552 0.206488 -0.023123 -0.404152 0.319443 10 H 0.000015 0.022082 0.012862 -0.010110 0.017353 -0.086614 11 H 0.001033 0.010699 -0.010151 0.003376 -0.110535 -0.014837 12 H 0.000418 0.002232 -0.003793 0.018344 0.065133 -0.120275 13 H -0.004168 -0.034476 0.050177 -0.022721 0.299321 -0.007412 14 H 0.002491 0.013500 -0.045530 0.381572 -0.043952 0.012310 15 H 0.031679 -0.019572 0.312452 -0.031142 0.055395 -0.040839 16 H 0.446322 -0.018288 -0.106629 0.003517 -0.010311 0.004706 17 H 0.397527 -0.094824 0.006317 -0.010435 0.013717 0.029344 18 H 0.413662 -0.113378 0.075742 0.021401 -0.006207 0.003679 19 C -0.042022 0.110966 -0.099903 0.042192 -0.092484 0.264704 20 C 0.028259 -0.042579 0.012201 -0.005722 0.022860 -0.055038 21 C 0.003494 0.041817 0.015447 -0.003016 0.003269 -0.049799 22 H 0.000087 -0.000659 -0.000090 0.000002 -0.000026 -0.000584 23 H 0.000597 -0.003329 -0.000467 0.000001 0.000082 0.002400 24 H -0.006598 0.013595 0.002409 0.000109 -0.000586 -0.004679 25 H 0.004552 0.013307 0.000260 -0.000023 -0.000695 -0.001350 26 H -0.000959 -0.001392 -0.000389 0.000100 -0.000234 0.002583 27 H 0.001128 0.011705 -0.006036 -0.000218 0.003648 0.019941 28 H -0.001080 0.016085 0.008656 -0.001962 -0.005123 -0.019305 29 Br -0.007566 0.011904 0.002780 0.003684 0.004041 0.014242 7 8 9 10 11 12 1 C -0.125612 -0.102302 -0.151489 0.000015 0.001033 0.000418 2 C -2.741642 -0.024492 -0.762552 0.022082 0.010699 0.002232 3 C 1.163789 -0.093866 0.206488 0.012862 -0.010151 -0.003793 4 C -1.150228 0.015800 -0.023123 -0.010110 0.003376 0.018344 5 C 1.055488 -0.042514 -0.404152 0.017353 -0.110535 0.065133 6 C -2.867437 0.037792 0.319443 -0.086614 -0.014837 -0.120275 7 C 11.024589 0.286576 0.010898 -0.004823 0.033485 -0.014708 8 O 0.286576 8.722119 -0.110230 0.001912 -0.000154 0.001195 9 C 0.010898 -0.110230 6.106459 0.406141 0.445702 0.411893 10 H -0.004823 0.001912 0.406141 0.612457 -0.041289 -0.033808 11 H 0.033485 -0.000154 0.445702 -0.041289 0.600134 -0.035778 12 H -0.014708 0.001195 0.411893 -0.033808 -0.035778 0.619485 13 H -0.009154 -0.001262 0.033141 0.000189 0.000541 0.004185 14 H 0.003067 0.000218 0.002244 0.000028 0.000019 -0.000106 15 H 0.000688 -0.001321 -0.004061 -0.000002 -0.000003 0.000003 16 H 0.037565 0.001933 -0.000210 -0.000001 0.000010 0.000000 17 H 0.014727 0.001293 0.000689 -0.000011 -0.000004 -0.000000 18 H -0.036160 0.000975 0.000702 -0.000000 0.000000 -0.000001 19 C -0.281814 0.108860 -0.010325 -0.006229 0.003878 0.000881 20 C 0.064004 -0.059590 -0.005603 0.002896 -0.002810 0.000179 21 C 0.009784 -0.030537 -0.003641 -0.000346 0.000538 -0.000020 22 H 0.001087 -0.000071 0.000048 -0.000001 -0.000000 -0.000000 23 H 0.000767 -0.000462 -0.000119 -0.000000 0.000000 -0.000000 24 H -0.004282 0.003874 0.000858 0.000003 -0.000003 -0.000000 25 H -0.006994 -0.018684 0.000513 -0.000227 0.000353 -0.000011 26 H -0.001802 0.003981 0.000854 0.000024 -0.000012 -0.000000 27 H -0.024519 -0.036899 -0.000247 -0.000148 0.000016 -0.000005 28 H 0.008744 -0.031878 -0.001838 0.002005 0.000563 -0.000200 29 Br -0.040464 0.027945 -0.002791 0.001054 -0.000312 -0.000011 13 14 15 16 17 18 1 C -0.004168 0.002491 0.031679 0.446322 0.397527 0.413662 2 C -0.034476 0.013500 -0.019572 -0.018288 -0.094824 -0.113378 3 C 0.050177 -0.045530 0.312452 -0.106629 0.006317 0.075742 4 C -0.022721 0.381572 -0.031142 0.003517 -0.010435 0.021401 5 C 0.299321 -0.043952 0.055395 -0.010311 0.013717 -0.006207 6 C -0.007412 0.012310 -0.040839 0.004706 0.029344 0.003679 7 C -0.009154 0.003067 0.000688 0.037565 0.014727 -0.036160 8 O -0.001262 0.000218 -0.001321 0.001933 0.001293 0.000975 9 C 0.033141 0.002244 -0.004061 -0.000210 0.000689 0.000702 10 H 0.000189 0.000028 -0.000002 -0.000001 -0.000011 -0.000000 11 H 0.000541 0.000019 -0.000003 0.000010 -0.000004 0.000000 12 H 0.004185 -0.000106 0.000003 0.000000 -0.000000 -0.000001 13 H 0.656697 -0.006623 -0.000829 -0.000002 -0.000002 0.000002 14 H -0.006623 0.646520 -0.006651 0.000018 0.000027 -0.000106 15 H -0.000829 -0.006651 0.656870 0.000530 0.000170 0.004212 16 H -0.000002 0.000018 0.000530 0.600577 -0.041247 -0.036125 17 H -0.000002 0.000027 0.000170 -0.041247 0.611680 -0.033578 18 H 0.000002 -0.000106 0.004212 -0.036125 -0.033578 0.620577 19 C 0.000324 0.000017 0.000072 0.003280 -0.004686 0.000873 20 C -0.000186 0.000012 -0.000032 -0.001441 0.003753 -0.000370 21 C -0.000004 0.000000 0.000017 0.000441 -0.002111 0.000143 22 H -0.000000 0.000000 0.000000 0.000003 0.000004 -0.000001 23 H 0.000000 0.000000 -0.000000 0.000001 -0.000038 -0.000001 24 H 0.000000 -0.000000 -0.000000 -0.000011 0.001038 0.000028 25 H -0.000000 0.000000 0.000000 0.000058 -0.000155 -0.000003 26 H 0.000000 -0.000000 0.000000 0.000001 0.000028 0.000000 27 H -0.000002 0.000001 -0.000002 0.000579 0.000989 -0.000160 28 H -0.000002 0.000001 -0.000002 -0.000008 -0.000083 -0.000002 29 Br 0.000017 -0.000001 -0.000001 -0.000280 0.000967 -0.000005 19 20 21 22 23 24 1 C -0.042022 0.028259 0.003494 0.000087 0.000597 -0.006598 2 C 0.110966 -0.042579 0.041817 -0.000659 -0.003329 0.013595 3 C -0.099903 0.012201 0.015447 -0.000090 -0.000467 0.002409 4 C 0.042192 -0.005722 -0.003016 0.000002 0.000001 0.000109 5 C -0.092484 0.022860 0.003269 -0.000026 0.000082 -0.000586 6 C 0.264704 -0.055038 -0.049799 -0.000584 0.002400 -0.004679 7 C -0.281814 0.064004 0.009784 0.001087 0.000767 -0.004282 8 O 0.108860 -0.059590 -0.030537 -0.000071 -0.000462 0.003874 9 C -0.010325 -0.005603 -0.003641 0.000048 -0.000119 0.000858 10 H -0.006229 0.002896 -0.000346 -0.000001 -0.000000 0.000003 11 H 0.003878 -0.002810 0.000538 -0.000000 0.000000 -0.000003 12 H 0.000881 0.000179 -0.000020 -0.000000 -0.000000 -0.000000 13 H 0.000324 -0.000186 -0.000004 -0.000000 0.000000 0.000000 14 H 0.000017 0.000012 0.000000 0.000000 0.000000 -0.000000 15 H 0.000072 -0.000032 0.000017 0.000000 -0.000000 -0.000000 16 H 0.003280 -0.001441 0.000441 0.000003 0.000001 -0.000011 17 H -0.004686 0.003753 -0.002111 0.000004 -0.000038 0.001038 18 H 0.000873 -0.000370 0.000143 -0.000001 -0.000001 0.000028 19 C 5.380629 0.017059 -0.106628 0.035396 -0.021307 -0.035839 20 C 0.017059 5.274088 0.125450 -0.041486 -0.019417 -0.063054 21 C -0.106628 0.125450 5.328482 0.375835 0.413542 0.463774 22 H 0.035396 -0.041486 0.375835 0.619674 -0.030910 -0.032457 23 H -0.021307 -0.019417 0.413542 -0.030910 0.542963 -0.032962 24 H -0.035839 -0.063054 0.463774 -0.032457 -0.032962 0.573218 25 H -0.097248 0.497566 -0.050247 -0.006310 0.006789 -0.005752 26 H -0.023290 0.370486 -0.012699 -0.005612 -0.005420 0.007802 27 H 0.448855 -0.054256 0.000986 -0.000431 0.000368 0.003507 28 H 0.414219 -0.020989 0.008988 -0.000380 -0.000061 0.000244 29 Br 0.124906 -0.016448 -0.047108 0.000199 0.009779 -0.001053 25 26 27 28 29 1 C 0.004552 -0.000959 0.001128 -0.001080 -0.007566 2 C 0.013307 -0.001392 0.011705 0.016085 0.011904 3 C 0.000260 -0.000389 -0.006036 0.008656 0.002780 4 C -0.000023 0.000100 -0.000218 -0.001962 0.003684 5 C -0.000695 -0.000234 0.003648 -0.005123 0.004041 6 C -0.001350 0.002583 0.019941 -0.019305 0.014242 7 C -0.006994 -0.001802 -0.024519 0.008744 -0.040464 8 O -0.018684 0.003981 -0.036899 -0.031878 0.027945 9 C 0.000513 0.000854 -0.000247 -0.001838 -0.002791 10 H -0.000227 0.000024 -0.000148 0.002005 0.001054 11 H 0.000353 -0.000012 0.000016 0.000563 -0.000312 12 H -0.000011 -0.000000 -0.000005 -0.000200 -0.000011 13 H -0.000000 0.000000 -0.000002 -0.000002 0.000017 14 H 0.000000 -0.000000 0.000001 0.000001 -0.000001 15 H 0.000000 0.000000 -0.000002 -0.000002 -0.000001 16 H 0.000058 0.000001 0.000579 -0.000008 -0.000280 17 H -0.000155 0.000028 0.000989 -0.000083 0.000967 18 H -0.000003 0.000000 -0.000160 -0.000002 -0.000005 19 C -0.097248 -0.023290 0.448855 0.414219 0.124906 20 C 0.497566 0.370486 -0.054256 -0.020989 -0.016448 21 C -0.050247 -0.012699 0.000986 0.008988 -0.047108 22 H -0.006310 -0.005612 -0.000431 -0.000380 0.000199 23 H 0.006789 -0.005420 0.000368 -0.000061 0.009779 24 H -0.005752 0.007802 0.003507 0.000244 -0.001053 25 H 0.559251 -0.041832 0.001679 -0.002502 0.005587 26 H -0.041832 0.611958 0.005915 -0.003231 -0.006660 27 H 0.001679 0.005915 0.525205 -0.022872 -0.041364 28 H -0.002502 -0.003231 -0.022872 0.526897 -0.042722 29 Br 0.005587 -0.006660 -0.041364 -0.042722 35.584058 Mulliken charges: 1 1 C -0.467987 2 C 0.974067 3 C -0.644921 4 C -0.121748 5 C -0.587969 6 C 0.967890 7 C -0.405619 8 O -0.660211 9 C -0.465692 10 H 0.104589 11 H 0.115541 12 H 0.084769 13 H 0.042247 14 H 0.040927 15 H 0.042368 16 H 0.115009 17 H 0.104904 18 H 0.084101 19 C -0.135338 20 C -0.029793 21 C -0.485852 22 H 0.086684 23 H 0.137202 24 H 0.116816 25 H 0.142120 26 H 0.099799 27 H 0.162639 28 H 0.167839 29 Br -0.584379 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.163973 2 C 0.974067 3 C -0.602554 4 C -0.080822 5 C -0.545722 6 C 0.967890 7 C -0.405619 8 O -0.660211 9 C -0.160793 19 C 0.195140 20 C 0.212126 21 C -0.145150 29 Br -0.584379 Electronic spatial extent (au): = 4700.2573 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8771 Y= 1.3417 Z= 1.2314 Tot= 2.0213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.7229 YY= -106.0169 ZZ= -106.3494 XY= 7.5843 XZ= 8.0211 YZ= -4.9137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0265 YY= 12.6795 ZZ= 12.3470 XY= 7.5843 XZ= 8.0211 YZ= -4.9137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 88.2782 YYY= -25.3964 ZZZ= -16.9479 XYY= 27.8949 XXY= 14.2417 XXZ= 18.1170 XZZ= 36.2672 YZZ= -4.3859 YYZ= -4.9401 XYZ= -3.7480 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4793.5329 YYYY= -1230.8955 ZZZZ= -902.8310 XXXY= -8.1926 XXXZ= -11.8404 YYYX= -76.6347 YYYZ= 24.5643 ZZZX= -62.1945 ZZZY= 23.7737 XXYY= -942.4837 XXZZ= -874.2547 YYZZ= -359.0315 XXYZ= -11.8100 YYXZ= -25.6530 ZZXY= -32.9228 N-N= 1.037435536534D+03 E-N=-9.419480800231D+03 KE= 3.073272523743D+03 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 -0.001129915 -0.000219474 0.000458133 2 6 0.003155801 -0.000266683 0.001088098 3 6 -0.002334474 -0.000153441 0.000132599 4 6 -0.000097260 -0.000281500 -0.000086714 5 6 -0.001104385 -0.000120846 -0.002054506 6 6 0.002595524 -0.000310617 0.002175753 7 6 -0.008760067 -0.000431836 -0.004919529 8 8 0.006173561 -0.000797030 0.003287677 9 6 -0.000106468 -0.000126526 -0.001131985 10 1 -0.000063998 -0.000033562 -0.000282280 11 1 0.000020947 0.000084044 -0.001001464 12 1 0.000603311 0.000178566 0.000971117 13 1 0.000026355 0.000101799 0.000599571 14 1 0.000345127 0.000107754 0.000215232 15 1 0.000526621 0.000123273 -0.000256290 16 1 -0.000890333 0.000051233 0.000518846 17 1 -0.000264333 -0.000021501 0.000071287 18 1 0.001139433 0.000228923 0.000039743 19 6 -0.000177320 0.008605056 -0.000240236 20 6 -0.000110930 -0.002539561 0.001033466 21 6 0.000466513 0.001184558 0.000022575 22 1 -0.000876328 -0.000711615 -0.000615203 23 1 0.000042521 0.000525551 0.000679493 24 1 0.000085796 -0.000563434 0.000624343 25 1 0.001138714 -0.000999103 -0.000234762 26 1 0.000195737 0.001376113 -0.000469388 27 1 -0.000449688 -0.000593510 0.000649991 28 1 0.000267488 -0.000575157 -0.000780438 29 35 -0.000417952 -0.003821475 -0.000495129 ------------------------------------------------------------------- Cartesian Forces: Max 0.008760067 RMS 0.001860330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006939579 RMS 0.000823226 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 --- 0.00408 0.00440 0.00680 0.00701 0.00798 Eigenvalues --- 0.01181 0.01417 0.01520 0.01777 0.02007 Eigenvalues --- 0.02127 0.02164 0.02170 0.02175 0.02176 Eigenvalues --- 0.02375 0.03051 0.03456 0.04028 0.04307 Eigenvalues --- 0.04883 0.04957 0.05385 0.05391 0.05542 Eigenvalues --- 0.05606 0.07071 0.07086 0.07114 0.07201 Eigenvalues --- 0.08271 0.08483 0.11455 0.11640 0.11776 Eigenvalues --- 0.13482 0.14514 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16106 0.17217 0.19240 0.21770 Eigenvalues --- 0.22106 0.23585 0.24923 0.24996 0.29032 Eigenvalues --- 0.29695 0.30254 0.31285 0.31702 0.31759 Eigenvalues --- 0.32395 0.32843 0.34290 0.34298 0.34325 Eigenvalues --- 0.34499 0.34558 0.34572 0.34576 0.34585 Eigenvalues --- 0.34636 0.35202 0.35203 0.35520 0.37332 Eigenvalues --- 0.39716 0.43789 0.45036 0.46640 0.46851 Eigenvalues --- 0.61310 Eigenvectors required to have negative eigenvalues: D73 D75 D74 D79 D81 1 0.33334 0.33334 0.33334 0.33333 0.33333 D80 D76 D78 D77 D57 1 0.33333 0.33333 0.33333 0.33333 0.00081 RFO step: Lambda0=4.082683472D-03 Lambda=-7.66050046D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01941157 RMS(Int)= 0.00033432 Iteration 2 RMS(Cart)= 0.00035226 RMS(Int)= 0.00002755 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84683 -0.00106 0.00000 -0.00312 -0.00312 2.84371 R2 2.06843 0.00020 0.00000 0.00057 0.00057 2.06901 R3 2.06758 -0.00001 0.00000 0.00061 0.00060 2.06819 R4 2.06369 0.00105 0.00000 0.00303 0.00303 2.06672 R5 2.63195 -0.00143 0.00000 -0.00313 -0.00313 2.62883 R6 2.69947 0.00010 0.00000 -0.00074 -0.00074 2.69873 R7 2.63470 -0.00042 0.00000 -0.00076 -0.00076 2.63394 R8 2.05349 0.00059 0.00000 0.00166 0.00166 2.05515 R9 2.63493 -0.00047 0.00000 -0.00078 -0.00079 2.63415 R10 2.04839 0.00041 0.00000 0.00114 0.00114 2.04953 R11 2.63171 -0.00157 0.00000 -0.00327 -0.00327 2.62844 R12 2.05347 0.00060 0.00000 0.00169 0.00169 2.05516 R13 2.69962 -0.00012 0.00000 -0.00045 -0.00045 2.69917 R14 2.84693 -0.00113 0.00000 -0.00354 -0.00354 2.84339 R15 2.47596 -0.00694 0.00000 -0.01133 -0.01133 2.46463 R16 4.24874 0.00099 0.00000 0.01980 0.01980 4.26854 R17 4.40763 -0.00085 0.00000 -0.01390 -0.01392 4.39371 R18 4.41951 0.00058 0.00000 0.00726 0.00732 4.42682 R19 4.45879 0.00062 0.00000 0.01446 0.01441 4.47320 R20 2.06785 0.00006 0.00000 0.00018 0.00018 2.06803 R21 2.06829 0.00018 0.00000 0.00054 0.00054 2.06883 R22 2.06376 0.00105 0.00000 0.00303 0.00303 2.06679 R23 4.54615 -0.00022 0.00000 0.00225 0.00225 4.54840 R24 2.82014 -0.00010 0.00000 -0.00141 -0.00139 2.81874 R25 2.02818 -0.00076 0.00000 -0.00134 -0.00136 2.02683 R26 2.02779 -0.00069 0.00000 -0.00189 -0.00187 2.02591 R27 4.65273 -0.00370 0.00000 -0.06766 -0.06766 4.58507 R28 2.88575 -0.00070 0.00000 -0.00234 -0.00234 2.88341 R29 2.06875 0.00027 0.00000 0.00157 0.00158 2.07033 R30 2.06398 0.00030 0.00000 0.00086 0.00086 2.06484 R31 2.06353 0.00126 0.00000 0.00364 0.00364 2.06718 R32 2.06270 0.00030 0.00000 0.00087 0.00087 2.06357 R33 2.06497 0.00013 0.00000 0.00037 0.00037 2.06534 A1 1.94558 -0.00068 0.00000 -0.00557 -0.00555 1.94004 A2 1.95483 0.00061 0.00000 0.00083 0.00078 1.95562 A3 1.93637 -0.00035 0.00000 -0.00107 -0.00107 1.93530 A4 1.85154 -0.00034 0.00000 -0.00313 -0.00314 1.84840 A5 1.88800 0.00069 0.00000 0.00704 0.00704 1.89504 A6 1.88375 0.00010 0.00000 0.00228 0.00230 1.88606 A7 2.10746 0.00090 0.00000 0.00561 0.00559 2.11304 A8 2.08137 -0.00159 0.00000 -0.00865 -0.00865 2.07272 A9 2.09424 0.00069 0.00000 0.00296 0.00297 2.09720 A10 2.12203 0.00025 0.00000 0.00062 0.00062 2.12266 A11 2.07540 -0.00008 0.00000 -0.00003 -0.00003 2.07537 A12 2.08575 -0.00017 0.00000 -0.00059 -0.00059 2.08516 A13 2.07411 -0.00055 0.00000 -0.00232 -0.00232 2.07179 A14 2.10443 0.00029 0.00000 0.00125 0.00125 2.10568 A15 2.10464 0.00026 0.00000 0.00108 0.00108 2.10572 A16 2.12180 0.00010 0.00000 0.00047 0.00047 2.12227 A17 2.08564 -0.00008 0.00000 -0.00040 -0.00040 2.08524 A18 2.07575 -0.00002 0.00000 -0.00007 -0.00007 2.07568 A19 2.09449 0.00096 0.00000 0.00311 0.00312 2.09760 A20 2.10848 0.00125 0.00000 0.00531 0.00530 2.11378 A21 2.08010 -0.00221 0.00000 -0.00850 -0.00851 2.07160 A22 2.05968 -0.00146 0.00000 -0.00485 -0.00486 2.05482 A23 2.11319 0.00138 0.00000 0.00146 0.00143 2.11462 A24 2.11027 0.00008 0.00000 0.00326 0.00322 2.11349 A25 2.00554 0.00087 0.00000 0.00518 0.00519 2.01072 A26 1.72475 0.00111 0.00000 0.00498 0.00498 1.72973 A27 1.75660 0.00073 0.00000 0.00578 0.00579 1.76239 A28 0.93733 0.00021 0.00000 0.00182 0.00180 0.93913 A29 1.27901 -0.00004 0.00000 0.00093 0.00092 1.27993 A30 1.15173 0.00016 0.00000 0.00089 0.00088 1.15261 A31 0.80231 -0.00046 0.00000 -0.00388 -0.00388 0.79842 A32 1.95457 -0.00006 0.00000 -0.00132 -0.00133 1.95324 A33 1.94563 -0.00083 0.00000 -0.00555 -0.00556 1.94007 A34 1.93645 -0.00026 0.00000 -0.00027 -0.00027 1.93618 A35 1.85144 0.00004 0.00000 -0.00229 -0.00231 1.84913 A36 1.88317 0.00030 0.00000 0.00263 0.00263 1.88580 A37 1.88883 0.00088 0.00000 0.00727 0.00727 1.89610 A38 2.21000 0.00001 0.00000 0.00123 0.00115 2.21115 A39 1.64485 -0.00063 0.00000 -0.01025 -0.01023 1.63462 A40 2.84498 0.00195 0.00000 0.01248 0.01247 2.85744 A41 2.11326 -0.00012 0.00000 0.00098 0.00092 2.11419 A42 2.09443 0.00012 0.00000 -0.00063 -0.00069 2.09374 A43 1.79319 -0.00132 0.00000 -0.00235 -0.00237 1.79082 A44 2.05028 -0.00016 0.00000 -0.00432 -0.00436 2.04592 A45 1.56074 0.00117 0.00000 0.00845 0.00856 1.56930 A46 1.56228 0.00087 0.00000 0.01027 0.01020 1.57248 A47 2.00390 -0.00064 0.00000 -0.00694 -0.00700 1.99690 A48 1.83754 0.00049 0.00000 0.00604 0.00605 1.84359 A49 1.90830 -0.00019 0.00000 -0.00561 -0.00569 1.90261 A50 1.91704 0.00005 0.00000 0.00235 0.00239 1.91943 A51 1.93492 0.00003 0.00000 -0.00515 -0.00523 1.92969 A52 1.85397 0.00035 0.00000 0.01143 0.01143 1.86540 A53 1.93016 0.00046 0.00000 0.00335 0.00336 1.93351 A54 1.93898 -0.00094 0.00000 -0.00540 -0.00541 1.93358 A55 1.93624 -0.00097 0.00000 -0.00696 -0.00697 1.92927 A56 1.88672 0.00044 0.00000 0.00448 0.00448 1.89120 A57 1.88208 0.00017 0.00000 0.00019 0.00019 1.88227 A58 1.88772 0.00092 0.00000 0.00480 0.00478 1.89250 A59 1.79593 -0.00001 0.00000 0.00273 0.00273 1.79866 A60 1.29399 -0.00098 0.00000 -0.00486 -0.00488 1.28911 A61 2.48817 -0.00066 0.00000 0.00124 0.00119 2.48936 A62 3.00376 0.00107 0.00000 0.00591 0.00589 3.00966 A63 3.33666 -0.00019 0.00000 -0.00352 -0.00352 3.33314 D1 2.11037 0.00016 0.00000 0.00933 0.00933 2.11970 D2 -1.01392 0.00029 0.00000 0.01497 0.01495 -0.99897 D3 -2.10126 -0.00031 0.00000 0.00215 0.00215 -2.09911 D4 1.05764 -0.00019 0.00000 0.00780 0.00777 1.06541 D5 0.00500 -0.00001 0.00000 0.00489 0.00489 0.00988 D6 -3.11929 0.00011 0.00000 0.01054 0.01051 -3.10878 D7 -0.48389 0.00018 0.00000 -0.02269 -0.02273 -0.50662 D8 1.64250 -0.00051 0.00000 -0.03109 -0.03112 1.61138 D9 -2.62040 0.00016 0.00000 -0.02344 -0.02347 -2.64387 D10 -3.12382 0.00022 0.00000 0.00668 0.00669 -3.11712 D11 0.01510 0.00021 0.00000 0.00770 0.00771 0.02282 D12 0.00035 0.00007 0.00000 0.00088 0.00088 0.00122 D13 3.13927 0.00006 0.00000 0.00190 0.00190 3.14116 D14 3.11934 -0.00023 0.00000 -0.00682 -0.00678 3.11256 D15 -0.01218 0.00004 0.00000 0.00712 0.00712 -0.00506 D16 -0.00509 -0.00011 0.00000 -0.00124 -0.00123 -0.00632 D17 -3.13660 0.00016 0.00000 0.01270 0.01267 -3.12394 D18 0.00543 0.00000 0.00000 -0.00002 -0.00002 0.00541 D19 -3.14035 0.00004 0.00000 0.00257 0.00257 -3.13778 D20 -3.13348 0.00001 0.00000 -0.00105 -0.00104 -3.13452 D21 0.00392 0.00005 0.00000 0.00155 0.00155 0.00547 D22 -0.00643 -0.00004 0.00000 -0.00044 -0.00044 -0.00687 D23 3.13371 0.00002 0.00000 0.00134 0.00133 3.13504 D24 3.13935 -0.00007 0.00000 -0.00304 -0.00304 3.13631 D25 -0.00370 -0.00002 0.00000 -0.00126 -0.00126 -0.00496 D26 0.00164 -0.00001 0.00000 0.00004 0.00004 0.00168 D27 3.12658 -0.00010 0.00000 -0.00565 -0.00567 3.12091 D28 -3.13851 -0.00006 0.00000 -0.00173 -0.00172 -3.14023 D29 -0.01357 -0.00015 0.00000 -0.00742 -0.00743 -0.02100 D30 0.00412 0.00008 0.00000 0.00079 0.00078 0.00490 D31 3.13565 -0.00018 0.00000 -0.01313 -0.01312 3.12254 D32 -3.12110 0.00013 0.00000 0.00626 0.00623 -3.11486 D33 0.01044 -0.00013 0.00000 -0.00767 -0.00767 0.00277 D34 2.08732 0.00018 0.00000 -0.00549 -0.00550 2.08182 D35 -2.12457 -0.00037 0.00000 -0.01303 -0.01303 -2.13760 D36 -0.01806 0.00001 0.00000 -0.00775 -0.00775 -0.02582 D37 -1.07078 0.00012 0.00000 -0.01102 -0.01102 -1.08181 D38 1.00051 -0.00042 0.00000 -0.01857 -0.01856 0.98195 D39 3.10701 -0.00004 0.00000 -0.01328 -0.01328 3.09374 D40 -1.57701 -0.00023 0.00000 -0.00568 -0.00567 -1.58267 D41 -1.18032 -0.00026 0.00000 -0.00728 -0.00728 -1.18760 D42 -1.99443 0.00005 0.00000 -0.00409 -0.00410 -1.99853 D43 1.57495 0.00005 0.00000 0.00871 0.00875 1.58370 D44 1.97164 0.00002 0.00000 0.00712 0.00714 1.97877 D45 1.15753 0.00034 0.00000 0.01030 0.01031 1.16784 D46 3.10937 0.00038 0.00000 0.00012 0.00011 3.10948 D47 0.00109 0.00022 0.00000 0.01214 0.01220 0.01329 D48 -0.17798 0.00010 0.00000 0.00084 0.00085 -0.17714 D49 2.99693 -0.00007 0.00000 0.01286 0.01293 3.00986 D50 0.24950 -0.00017 0.00000 -0.00115 -0.00118 0.24832 D51 -0.11586 -0.00002 0.00000 0.00067 0.00066 -0.11521 D52 0.73321 -0.00051 0.00000 -0.00390 -0.00390 0.72931 D53 1.15915 0.00013 0.00000 -0.00265 -0.00266 1.15650 D54 -2.17751 0.00032 0.00000 0.00087 0.00087 -2.17664 D55 2.84017 0.00005 0.00000 0.00045 0.00045 2.84063 D56 -0.43879 0.00040 0.00000 0.01943 0.01941 -0.41938 D57 -0.87898 0.00062 0.00000 0.01575 0.01571 -0.86327 D58 -1.78994 -0.00022 0.00000 -0.00490 -0.00492 -1.79486 D59 0.32064 -0.00019 0.00000 -0.00185 -0.00187 0.31877 D60 2.30608 0.00038 0.00000 0.01182 0.01177 2.31784 D61 -0.35372 -0.00064 0.00000 -0.01708 -0.01708 -0.37080 D62 1.75685 -0.00060 0.00000 -0.01403 -0.01403 1.74283 D63 -2.54089 -0.00004 0.00000 -0.00036 -0.00039 -2.54128 D64 3.03325 0.00016 0.00000 0.00254 0.00254 3.03579 D65 -1.13937 0.00020 0.00000 0.00559 0.00560 -1.13377 D66 0.84607 0.00076 0.00000 0.01926 0.01923 0.86530 D67 1.34168 -0.00010 0.00000 -0.00809 -0.00798 1.33369 D68 -2.83094 -0.00007 0.00000 -0.00504 -0.00493 -2.83587 D69 -0.84550 0.00049 0.00000 0.00863 0.00871 -0.83679 D70 -1.11895 0.00034 0.00000 0.01737 0.01736 -1.10158 D71 1.78326 -0.00040 0.00000 -0.00130 -0.00127 1.78199 D72 -2.94396 0.00119 0.00000 0.01475 0.01469 -2.92927 D73 3.08983 0.00025 0.00000 -0.03557 -0.03558 3.05425 D74 -1.09819 0.00049 0.00000 -0.03126 -0.03128 -1.12948 D75 1.00229 0.00037 0.00000 -0.03348 -0.03348 0.96881 D76 1.02345 0.00000 0.00000 -0.04043 -0.04044 0.98302 D77 3.11861 0.00024 0.00000 -0.03613 -0.03614 3.08247 D78 -1.06409 0.00012 0.00000 -0.03834 -0.03834 -1.10243 D79 -1.02014 -0.00048 0.00000 -0.05280 -0.05279 -1.07292 D80 1.07502 -0.00024 0.00000 -0.04850 -0.04849 1.02653 D81 -3.10768 -0.00036 0.00000 -0.05071 -0.05069 3.12482 D82 -0.31606 0.00003 0.00000 -0.00119 -0.00115 -0.31720 D83 1.85046 -0.00041 0.00000 -0.00447 -0.00446 1.84601 D84 -2.33915 -0.00014 0.00000 -0.00267 -0.00266 -2.34181 Item Value Threshold Converged? Maximum Force 0.006940 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.095386 0.001800 NO RMS Displacement 0.019388 0.001200 NO Predicted change in Energy=-3.415992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009695 0.006324 0.006166 2 6 0 0.001701 0.006131 1.510949 3 6 0 1.198576 -0.008582 2.219803 4 6 0 1.222357 -0.037964 3.613113 5 6 0 0.011351 -0.059368 4.303074 6 6 0 -1.208452 -0.043905 3.634888 7 6 0 -1.244954 -0.007295 2.207482 8 8 0 -2.378405 -0.013590 1.562307 9 6 0 -2.509087 -0.093920 4.389764 10 1 0 -3.122450 0.793521 4.205796 11 1 0 -3.115758 -0.949309 4.075441 12 1 0 -2.333279 -0.166996 5.466761 13 1 0 0.015304 -0.088582 5.390218 14 1 0 2.164728 -0.045543 4.149917 15 1 0 2.136127 0.001653 1.668775 16 1 0 -0.556072 -0.858101 -0.384964 17 1 0 -0.513336 0.888679 -0.400762 18 1 0 1.008878 -0.016262 -0.391437 19 6 0 -3.243150 2.025074 1.116985 20 6 0 -4.416913 1.471913 0.381316 21 6 0 -4.312606 1.570257 -1.137770 22 1 0 -5.158857 1.070477 -1.618089 23 1 0 -4.302251 2.613966 -1.458737 24 1 0 -3.396092 1.090976 -1.491021 25 1 0 -4.486944 0.421439 0.684428 26 1 0 -5.324591 1.965793 0.736461 27 1 0 -2.290400 2.136798 0.637247 28 1 0 -3.264247 2.090812 2.186826 29 35 0 -3.599579 4.419841 0.958708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504826 0.000000 3 C 2.521969 1.391115 0.000000 4 C 3.811821 2.431263 1.393822 0.000000 5 C 4.297461 2.792909 2.398353 1.393930 0.000000 6 C 3.821932 2.445013 2.792400 2.430914 1.390911 7 C 2.524251 1.428106 2.443562 2.839782 2.443874 8 O 2.834212 2.380741 3.636911 4.143897 3.636596 9 C 5.047072 3.821209 4.296834 3.811823 2.522166 10 H 5.286380 4.200298 4.822739 4.463182 3.249246 11 H 5.207673 4.148257 4.789764 4.456853 3.259237 12 H 5.936933 4.596797 4.800190 4.011883 2.619741 13 H 5.384947 3.880449 3.384976 2.148870 1.087544 14 H 4.679901 3.412552 2.158739 1.084564 2.158861 15 H 2.714561 2.140258 1.087537 2.148719 3.384955 16 H 1.094871 2.156965 3.253504 4.451972 4.789326 17 H 1.094438 2.167670 3.256237 4.470177 4.827024 18 H 1.093659 2.152668 2.618132 4.010294 4.799515 19 C 3.970453 3.841926 5.008083 5.516116 5.008777 20 C 4.659641 4.790484 6.091438 6.672751 6.110199 21 C 4.719059 5.298627 6.643731 7.469477 7.138282 22 H 5.503135 6.128219 7.504048 8.325503 7.941522 23 H 5.231804 5.843273 7.118182 7.954727 7.678043 24 H 3.858202 4.661943 6.007514 6.975440 6.819494 25 H 4.547320 4.582963 5.904865 6.433068 5.793137 26 H 5.711477 5.727957 6.974967 7.426486 6.730103 27 H 3.184148 3.249126 4.390910 5.091643 4.853812 28 H 4.437620 3.933080 4.932072 5.166778 4.453238 29 Br 5.768339 5.723200 6.650081 7.083005 6.654842 6 7 8 9 10 6 C 0.000000 7 C 1.428342 0.000000 8 O 2.380189 1.304224 0.000000 9 C 1.504656 2.523468 2.831615 0.000000 10 H 2.165781 2.856494 2.862353 1.094354 0.000000 11 H 2.156771 2.806523 2.781205 1.094778 1.747711 12 H 2.153171 3.439891 3.907726 1.093696 1.770711 13 H 2.140271 3.424130 4.515348 2.715417 3.467920 14 H 3.412273 3.924340 5.228461 4.680215 5.353635 15 H 3.879933 3.423739 4.515813 5.384322 5.892042 16 H 4.153038 2.814109 2.797492 5.215004 5.512643 17 H 4.199924 2.853238 2.854157 5.281823 5.294989 18 H 4.596587 3.440090 3.910346 5.936496 6.233632 19 C 3.841940 3.051638 2.258815 3.967376 3.327469 20 C 4.814318 3.947691 2.785135 4.707366 4.094203 21 C 5.917732 4.805192 3.679691 6.047793 5.529330 22 H 6.666432 5.578102 4.361311 6.668688 6.175864 23 H 6.525403 5.446029 4.442065 6.689772 6.065714 24 H 5.687589 4.417298 3.402730 6.064189 5.711137 25 H 4.435117 3.607493 2.325050 4.231670 3.794776 26 H 5.420549 4.764495 3.644172 5.051346 4.273164 27 H 3.861596 2.855824 2.342573 4.370962 3.902723 28 H 3.298513 2.912048 2.367118 3.193158 2.404020 29 Br 5.727517 5.167516 4.637985 5.773678 4.890954 11 12 13 14 15 11 H 0.000000 12 H 1.777655 0.000000 13 H 3.503290 2.351138 0.000000 14 H 5.357786 4.688378 2.481979 0.000000 15 H 5.854798 5.867599 4.284293 2.481756 0.000000 16 H 5.143494 6.154574 5.854175 5.350528 3.493559 17 H 5.494287 6.233335 5.896605 5.362227 3.476989 18 H 6.151114 6.746200 5.866852 4.686229 2.348506 19 C 4.197100 4.955158 5.774565 6.536917 5.773675 20 C 4.604550 5.734920 6.867955 7.734535 6.838241 21 C 5.912549 7.110247 8.006072 8.516238 7.205787 22 H 6.377310 7.727246 8.788159 9.388839 8.072338 23 H 6.688185 7.718363 8.535411 8.963917 7.619594 24 H 5.935222 7.150021 7.770485 8.002161 6.463465 25 H 3.906159 5.277806 6.532597 7.514814 6.708966 26 H 4.952328 5.989363 7.375120 8.472724 7.771059 27 H 4.693235 5.351029 5.732305 6.078620 5.021656 28 H 3.582074 4.089300 5.076114 6.155608 5.813518 29 Br 6.227028 6.554779 7.282276 7.959315 7.274813 16 17 18 19 20 16 H 0.000000 17 H 1.747374 0.000000 18 H 1.777021 1.770916 0.000000 19 C 4.217693 3.323677 4.951983 0.000000 20 C 4.574083 4.023645 5.678998 1.491615 0.000000 21 C 4.535988 3.929654 5.602879 2.536634 1.525835 22 H 5.140587 4.805809 6.381742 3.473012 2.170081 23 H 5.219395 4.295556 6.022070 2.846547 2.168692 24 H 3.617731 3.088668 4.673203 2.774459 2.166295 25 H 4.269962 4.145540 5.617217 2.075036 1.095571 26 H 5.654267 5.059804 6.731532 2.116768 1.092669 27 H 3.608632 2.406910 4.071743 1.072550 2.242684 28 H 4.758613 3.963362 5.417268 1.072067 2.229696 29 Br 6.238994 4.882843 6.537566 2.426314 3.113149 21 22 23 24 25 21 C 0.000000 22 H 1.093904 0.000000 23 H 1.091996 1.772434 0.000000 24 H 1.092929 1.767457 1.772474 0.000000 25 H 2.161152 2.484814 3.071553 2.524047 0.000000 26 H 2.166404 2.524473 2.506831 3.073449 1.757666 27 H 2.749723 3.801530 2.944212 2.616453 2.787380 28 H 3.524624 4.371271 3.826392 3.813609 2.557146 29 Br 3.608844 4.504383 3.098221 4.138106 4.104858 26 27 28 29 26 H 0.000000 27 H 3.040625 0.000000 28 H 2.522738 1.830761 0.000000 29 Br 3.007891 2.651334 2.654260 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 -1.690962 2.401461 -0.912554 2 6 0 -2.319643 1.065271 -0.622972 3 6 0 -3.400062 0.603680 -1.367840 4 6 0 -4.009397 -0.618963 -1.091079 5 6 0 -3.520223 -1.387100 -0.035752 6 6 0 -2.441200 -0.965099 0.733830 7 6 0 -1.804909 0.282973 0.455241 8 8 0 -0.805421 0.705732 1.178637 9 6 0 -1.938772 -1.790580 1.887145 10 1 0 -0.898026 -2.098223 1.746377 11 1 0 -1.959896 -1.219267 2.820791 12 1 0 -2.544277 -2.692299 2.015351 13 1 0 -3.990176 -2.340308 0.195095 14 1 0 -4.848721 -0.965200 -1.684319 15 1 0 -3.775855 1.216130 -2.184187 16 1 0 -1.725357 3.053182 -0.033452 17 1 0 -0.632788 2.309132 -1.176255 18 1 0 -2.203710 2.902842 -1.738263 19 6 0 1.240786 0.092942 0.443947 20 6 0 1.955134 0.829843 1.526352 21 6 0 2.577054 2.151504 1.085217 22 1 0 3.007026 2.682420 1.939545 23 1 0 3.368335 1.981836 0.352043 24 1 0 1.821162 2.799341 0.634186 25 1 0 1.205722 1.010256 2.304881 26 1 0 2.713806 0.175133 1.961894 27 1 0 0.890395 0.599689 -0.434004 28 1 0 0.854815 -0.889801 0.629876 29 35 0 3.064974 -0.861895 -0.839653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8105896 0.2528903 0.2408757 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 1039.8097008619 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.08D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.017004 -0.000150 0.000435 Ang= -1.95 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. SCF Done: E(RB3LYP) = -3078.38739869 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0017 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 -0.000036686 -0.000268594 -0.000290936 2 6 0.002223476 0.000099869 0.000208619 3 6 -0.000672198 0.000143508 -0.000341526 4 6 0.000500086 -0.000053704 0.000263581 5 6 -0.000624521 0.000188539 -0.000442290 6 6 0.001298373 -0.000095748 0.001746968 7 6 -0.004961830 -0.002149777 -0.002925516 8 8 0.003263675 -0.000844609 0.001876217 9 6 -0.000209661 -0.000222700 0.000092668 10 1 -0.000113333 0.000090144 0.000029030 11 1 0.000006316 0.000120253 -0.000262699 12 1 -0.000032395 0.000041441 0.000037338 13 1 -0.000009725 -0.000032869 0.000137254 14 1 -0.000016515 0.000009132 -0.000010586 15 1 0.000125309 -0.000010817 -0.000070644 16 1 -0.000254792 0.000087925 0.000165065 17 1 0.000063511 0.000045748 0.000106751 18 1 0.000016487 0.000045191 -0.000085413 19 6 -0.000753961 0.010920913 -0.000323080 20 6 -0.001078706 -0.002682758 0.000860165 21 6 -0.000058003 0.000373824 -0.000654074 22 1 -0.000006035 0.000076969 -0.000055701 23 1 0.000253085 -0.000124422 0.000073812 24 1 -0.000146010 -0.000284872 -0.000042791 25 1 0.001029629 0.000038291 -0.000167008 26 1 -0.000057310 0.000057900 -0.000163572 27 1 0.000145797 -0.001476100 0.000311428 28 1 0.000341966 -0.001357054 0.000169933 29 35 -0.000236031 -0.002735624 -0.000242994 ------------------------------------------------------------------- Cartesian Forces: Max 0.010920913 RMS 0.001543674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003204929 RMS 0.000506277 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 --- 0.00119 0.00439 0.00655 0.00702 0.00791 Eigenvalues --- 0.01176 0.01391 0.01513 0.01787 0.02001 Eigenvalues --- 0.02076 0.02164 0.02169 0.02175 0.02177 Eigenvalues --- 0.02395 0.02876 0.03285 0.03965 0.04163 Eigenvalues --- 0.04400 0.04946 0.05075 0.05405 0.05544 Eigenvalues --- 0.05606 0.07069 0.07078 0.07111 0.07201 Eigenvalues --- 0.08273 0.08485 0.11433 0.11646 0.11772 Eigenvalues --- 0.13475 0.14496 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16058 0.17105 0.19102 0.21683 Eigenvalues --- 0.22102 0.23576 0.24889 0.24964 0.29012 Eigenvalues --- 0.29694 0.30242 0.31273 0.31705 0.31749 Eigenvalues --- 0.32375 0.32837 0.34290 0.34298 0.34324 Eigenvalues --- 0.34499 0.34558 0.34572 0.34576 0.34586 Eigenvalues --- 0.34636 0.35199 0.35202 0.35520 0.37297 Eigenvalues --- 0.39696 0.43789 0.45020 0.46640 0.46828 Eigenvalues --- 0.60774 Eigenvectors required to have negative eigenvalues: R27 D76 D79 D77 D80 1 0.27550 0.27374 0.27360 0.26495 0.26480 D78 D81 D73 D74 D75 1 0.26442 0.26428 0.25046 0.24166 0.24114 RFO step: Lambda0=3.086461168D-03 Lambda=-6.49951817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01958863 RMS(Int)= 0.00062939 Iteration 2 RMS(Cart)= 0.00065146 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84371 -0.00002 0.00000 -0.00020 -0.00020 2.84351 R2 2.06901 -0.00000 0.00000 0.00002 0.00002 2.06903 R3 2.06819 0.00008 0.00000 0.00020 0.00020 2.06839 R4 2.06672 0.00005 0.00000 0.00016 0.00016 2.06687 R5 2.62883 -0.00043 0.00000 -0.00042 -0.00042 2.62841 R6 2.69873 0.00121 0.00000 0.00070 0.00071 2.69944 R7 2.63394 0.00032 0.00000 0.00021 0.00021 2.63415 R8 2.05515 0.00014 0.00000 0.00019 0.00019 2.05534 R9 2.63415 0.00036 0.00000 0.00026 0.00026 2.63441 R10 2.04953 -0.00002 0.00000 0.00002 0.00002 2.04955 R11 2.62844 -0.00040 0.00000 -0.00035 -0.00035 2.62809 R12 2.05516 0.00014 0.00000 0.00019 0.00019 2.05535 R13 2.69917 0.00129 0.00000 0.00101 0.00101 2.70018 R14 2.84339 0.00025 0.00000 0.00010 0.00010 2.84349 R15 2.46463 -0.00320 0.00000 -0.00203 -0.00203 2.46260 R16 4.26854 0.00150 0.00000 0.00622 0.00623 4.27477 R17 4.39371 -0.00053 0.00000 -0.00454 -0.00455 4.38916 R18 4.42682 0.00084 0.00000 0.00140 0.00141 4.42823 R19 4.47320 0.00076 0.00000 0.01145 0.01144 4.48464 R20 2.06803 0.00013 0.00000 0.00013 0.00013 2.06816 R21 2.06883 -0.00002 0.00000 -0.00000 -0.00000 2.06883 R22 2.06679 0.00003 0.00000 0.00014 0.00014 2.06693 R23 4.54840 0.00021 0.00000 -0.00056 -0.00056 4.54784 R24 2.81874 0.00140 0.00000 0.00108 0.00108 2.81982 R25 2.02683 -0.00003 0.00000 0.00033 0.00033 2.02715 R26 2.02591 -0.00000 0.00000 -0.00008 -0.00007 2.02585 R27 4.58507 -0.00265 0.00000 -0.02033 -0.02033 4.56474 R28 2.88341 0.00068 0.00000 0.00062 0.00062 2.88403 R29 2.07033 -0.00044 0.00000 -0.00022 -0.00022 2.07011 R30 2.06484 0.00002 0.00000 0.00005 0.00005 2.06490 R31 2.06718 -0.00001 0.00000 0.00013 0.00013 2.06731 R32 2.06357 -0.00014 0.00000 -0.00009 -0.00009 2.06348 R33 2.06534 0.00002 0.00000 0.00003 0.00003 2.06537 A1 1.94004 -0.00022 0.00000 -0.00102 -0.00102 1.93902 A2 1.95562 0.00023 0.00000 -0.00022 -0.00023 1.95539 A3 1.93530 0.00007 0.00000 0.00035 0.00035 1.93565 A4 1.84840 -0.00023 0.00000 -0.00032 -0.00033 1.84807 A5 1.89504 0.00014 0.00000 0.00129 0.00129 1.89633 A6 1.88606 -0.00000 0.00000 -0.00003 -0.00002 1.88603 A7 2.11304 0.00049 0.00000 0.00134 0.00133 2.11438 A8 2.07272 -0.00078 0.00000 -0.00203 -0.00204 2.07068 A9 2.09720 0.00029 0.00000 0.00061 0.00061 2.09781 A10 2.12266 0.00012 0.00000 0.00004 0.00004 2.12270 A11 2.07537 -0.00006 0.00000 0.00001 0.00001 2.07538 A12 2.08516 -0.00006 0.00000 -0.00005 -0.00005 2.08511 A13 2.07179 -0.00006 0.00000 -0.00026 -0.00026 2.07153 A14 2.10568 0.00003 0.00000 0.00014 0.00014 2.10581 A15 2.10572 0.00003 0.00000 0.00012 0.00012 2.10584 A16 2.12227 0.00018 0.00000 0.00026 0.00026 2.12253 A17 2.08524 -0.00008 0.00000 -0.00013 -0.00013 2.08511 A18 2.07568 -0.00010 0.00000 -0.00014 -0.00014 2.07554 A19 2.09760 0.00018 0.00000 0.00028 0.00029 2.09789 A20 2.11378 0.00045 0.00000 0.00084 0.00083 2.11460 A21 2.07160 -0.00063 0.00000 -0.00120 -0.00121 2.07039 A22 2.05482 -0.00071 0.00000 -0.00093 -0.00093 2.05389 A23 2.11462 0.00045 0.00000 -0.00021 -0.00022 2.11440 A24 2.11349 0.00027 0.00000 0.00095 0.00093 2.11441 A25 2.01072 0.00078 0.00000 0.00198 0.00197 2.01269 A26 1.72973 0.00095 0.00000 0.00282 0.00281 1.73254 A27 1.76239 0.00066 0.00000 0.00137 0.00137 1.76376 A28 0.93913 0.00019 0.00000 0.00088 0.00088 0.94001 A29 1.27993 -0.00002 0.00000 -0.00008 -0.00009 1.27984 A30 1.15261 0.00018 0.00000 0.00130 0.00130 1.15391 A31 0.79842 -0.00016 0.00000 -0.00126 -0.00127 0.79716 A32 1.95324 0.00007 0.00000 -0.00018 -0.00018 1.95306 A33 1.94007 -0.00023 0.00000 -0.00094 -0.00094 1.93914 A34 1.93618 0.00012 0.00000 0.00046 0.00046 1.93663 A35 1.84913 -0.00004 0.00000 -0.00078 -0.00078 1.84835 A36 1.88580 -0.00007 0.00000 0.00024 0.00024 1.88604 A37 1.89610 0.00015 0.00000 0.00122 0.00122 1.89732 A38 2.21115 0.00038 0.00000 0.00212 0.00209 2.21325 A39 1.63462 -0.00086 0.00000 -0.00304 -0.00304 1.63158 A40 2.85744 0.00133 0.00000 0.00351 0.00347 2.86092 A41 2.11419 -0.00034 0.00000 -0.00019 -0.00019 2.11400 A42 2.09374 -0.00002 0.00000 -0.00010 -0.00010 2.09364 A43 1.79082 -0.00046 0.00000 -0.00072 -0.00074 1.79008 A44 2.04592 -0.00001 0.00000 -0.00028 -0.00029 2.04564 A45 1.56930 0.00108 0.00000 -0.00047 -0.00042 1.56888 A46 1.57248 0.00086 0.00000 0.00347 0.00344 1.57592 A47 1.99690 -0.00003 0.00000 -0.00163 -0.00165 1.99525 A48 1.84359 0.00016 0.00000 0.00217 0.00217 1.84577 A49 1.90261 -0.00008 0.00000 -0.00228 -0.00229 1.90032 A50 1.91943 -0.00016 0.00000 0.00025 0.00026 1.91969 A51 1.92969 0.00001 0.00000 -0.00195 -0.00195 1.92774 A52 1.86540 0.00011 0.00000 0.00403 0.00403 1.86943 A53 1.93351 0.00009 0.00000 0.00054 0.00054 1.93406 A54 1.93358 -0.00001 0.00000 -0.00036 -0.00036 1.93322 A55 1.92927 -0.00003 0.00000 -0.00083 -0.00083 1.92844 A56 1.89120 0.00002 0.00000 0.00081 0.00081 1.89201 A57 1.88227 -0.00011 0.00000 -0.00036 -0.00036 1.88191 A58 1.89250 0.00002 0.00000 0.00022 0.00022 1.89272 A59 1.79866 0.00052 0.00000 0.00195 0.00195 1.80061 A60 1.28911 -0.00049 0.00000 -0.00088 -0.00088 1.28823 A61 2.48936 -0.00007 0.00000 0.00313 0.00311 2.49247 A62 3.00966 0.00093 0.00000 0.00273 0.00272 3.01238 A63 3.33314 -0.00027 0.00000 -0.00104 -0.00105 3.33209 D1 2.11970 0.00005 0.00000 -0.00305 -0.00305 2.11665 D2 -0.99897 0.00005 0.00000 0.00107 0.00107 -0.99790 D3 -2.09911 -0.00024 0.00000 -0.00429 -0.00429 -2.10340 D4 1.06541 -0.00025 0.00000 -0.00016 -0.00017 1.06523 D5 0.00988 -0.00003 0.00000 -0.00423 -0.00423 0.00565 D6 -3.10878 -0.00004 0.00000 -0.00011 -0.00012 -3.10890 D7 -0.50662 0.00007 0.00000 -0.01086 -0.01086 -0.51748 D8 1.61138 -0.00022 0.00000 -0.01244 -0.01245 1.59893 D9 -2.64387 -0.00017 0.00000 -0.01114 -0.01114 -2.65501 D10 -3.11712 0.00006 0.00000 0.00315 0.00315 -3.11397 D11 0.02282 0.00001 0.00000 0.00446 0.00446 0.02728 D12 0.00122 0.00005 0.00000 -0.00106 -0.00106 0.00016 D13 3.14116 0.00001 0.00000 0.00025 0.00025 3.14141 D14 3.11256 -0.00002 0.00000 -0.00216 -0.00216 3.11040 D15 -0.00506 -0.00021 0.00000 0.00681 0.00681 0.00175 D16 -0.00632 -0.00003 0.00000 0.00191 0.00191 -0.00441 D17 -3.12394 -0.00022 0.00000 0.01089 0.01088 -3.11306 D18 0.00541 -0.00003 0.00000 0.00005 0.00005 0.00545 D19 -3.13778 -0.00003 0.00000 0.00182 0.00182 -3.13596 D20 -3.13452 0.00002 0.00000 -0.00127 -0.00127 -3.13580 D21 0.00547 0.00002 0.00000 0.00050 0.00050 0.00597 D22 -0.00687 -0.00001 0.00000 0.00006 0.00006 -0.00681 D23 3.13504 -0.00001 0.00000 0.00126 0.00126 3.13630 D24 3.13631 -0.00001 0.00000 -0.00171 -0.00171 3.13461 D25 -0.00496 -0.00001 0.00000 -0.00051 -0.00051 -0.00547 D26 0.00168 0.00002 0.00000 0.00084 0.00085 0.00253 D27 3.12091 0.00002 0.00000 -0.00372 -0.00372 3.11719 D28 -3.14023 0.00002 0.00000 -0.00035 -0.00035 -3.14057 D29 -0.02100 0.00002 0.00000 -0.00491 -0.00491 -0.02591 D30 0.00490 -0.00000 0.00000 -0.00180 -0.00180 0.00310 D31 3.12254 0.00019 0.00000 -0.01079 -0.01079 3.11175 D32 -3.11486 -0.00001 0.00000 0.00263 0.00262 -3.11224 D33 0.00277 0.00018 0.00000 -0.00636 -0.00636 -0.00359 D34 2.08182 -0.00001 0.00000 0.00747 0.00747 2.08929 D35 -2.13760 -0.00017 0.00000 0.00575 0.00575 -2.13186 D36 -0.02582 -0.00005 0.00000 0.00697 0.00697 -0.01885 D37 -1.08181 0.00000 0.00000 0.00299 0.00299 -1.07882 D38 0.98195 -0.00016 0.00000 0.00127 0.00127 0.98322 D39 3.09374 -0.00004 0.00000 0.00249 0.00249 3.09622 D40 -1.58267 0.00013 0.00000 -0.00458 -0.00456 -1.58724 D41 -1.18760 0.00021 0.00000 -0.00396 -0.00395 -1.19156 D42 -1.99853 0.00024 0.00000 -0.00304 -0.00304 -2.00157 D43 1.58370 -0.00005 0.00000 0.00473 0.00474 1.58844 D44 1.97877 0.00003 0.00000 0.00535 0.00535 1.98412 D45 1.16784 0.00006 0.00000 0.00626 0.00627 1.17411 D46 3.10948 0.00023 0.00000 0.00268 0.00268 3.11216 D47 0.01329 0.00008 0.00000 0.02237 0.02240 0.03569 D48 -0.17714 0.00012 0.00000 0.00277 0.00278 -0.17436 D49 3.00986 -0.00004 0.00000 0.02246 0.02249 3.03235 D50 0.24832 0.00005 0.00000 -0.00364 -0.00365 0.24467 D51 -0.11521 0.00004 0.00000 -0.00428 -0.00428 -0.11948 D52 0.72931 -0.00014 0.00000 -0.00564 -0.00564 0.72367 D53 1.15650 0.00002 0.00000 -0.00286 -0.00286 1.15364 D54 -2.17664 0.00028 0.00000 -0.00182 -0.00181 -2.17845 D55 2.84063 0.00001 0.00000 -0.00372 -0.00371 2.83692 D56 -0.41938 0.00034 0.00000 0.01111 0.01111 -0.40827 D57 -0.86327 0.00045 0.00000 0.01570 0.01571 -0.84756 D58 -1.79486 -0.00002 0.00000 -0.00585 -0.00586 -1.80072 D59 0.31877 -0.00013 0.00000 -0.00500 -0.00501 0.31376 D60 2.31784 0.00004 0.00000 -0.00030 -0.00032 2.31752 D61 -0.37080 -0.00083 0.00000 -0.01025 -0.01025 -0.38105 D62 1.74283 -0.00093 0.00000 -0.00940 -0.00940 1.73343 D63 -2.54128 -0.00076 0.00000 -0.00470 -0.00471 -2.54600 D64 3.03579 0.00082 0.00000 -0.00767 -0.00768 3.02811 D65 -1.13377 0.00071 0.00000 -0.00683 -0.00682 -1.14059 D66 0.86530 0.00088 0.00000 -0.00213 -0.00213 0.86317 D67 1.33369 0.00008 0.00000 -0.01134 -0.01129 1.32240 D68 -2.83587 -0.00003 0.00000 -0.01049 -0.01044 -2.84630 D69 -0.83679 0.00015 0.00000 -0.00579 -0.00575 -0.84254 D70 -1.10158 0.00087 0.00000 -0.00025 -0.00025 -1.10183 D71 1.78199 -0.00072 0.00000 -0.00273 -0.00273 1.77926 D72 -2.92927 0.00080 0.00000 0.00093 0.00092 -2.92836 D73 3.05425 0.00014 0.00000 0.08105 0.08105 3.13530 D74 -1.12948 0.00023 0.00000 0.08219 0.08219 -1.04728 D75 0.96881 0.00024 0.00000 0.08169 0.08169 1.05050 D76 0.98302 0.00007 0.00000 0.07917 0.07917 1.06218 D77 3.08247 0.00015 0.00000 0.08031 0.08031 -3.12041 D78 -1.10243 0.00016 0.00000 0.07981 0.07981 -1.02262 D79 -1.07292 0.00003 0.00000 0.07524 0.07525 -0.99768 D80 1.02653 0.00011 0.00000 0.07639 0.07639 1.10292 D81 3.12482 0.00012 0.00000 0.07588 0.07589 -3.08248 D82 -0.31720 -0.00008 0.00000 0.00395 0.00397 -0.31323 D83 1.84601 -0.00011 0.00000 0.00347 0.00349 1.84949 D84 -2.34181 -0.00012 0.00000 0.00367 0.00368 -2.33812 Item Value Threshold Converged? Maximum Force 0.003205 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.126729 0.001800 NO RMS Displacement 0.019583 0.001200 NO Predicted change in Energy= 1.036049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006277 0.016761 0.009218 2 6 0 0.006520 0.013557 1.513881 3 6 0 1.202801 -0.010278 2.223058 4 6 0 1.225866 -0.046241 3.616336 5 6 0 0.014189 -0.064990 4.305476 6 6 0 -1.205089 -0.040615 3.636987 7 6 0 -1.241258 0.001686 2.209197 8 8 0 -2.372877 -0.008225 1.563021 9 6 0 -2.506890 -0.092588 4.389826 10 1 0 -3.120485 0.794815 4.206028 11 1 0 -3.112511 -0.947231 4.071477 12 1 0 -2.333162 -0.167572 5.467106 13 1 0 0.017414 -0.098076 5.392612 14 1 0 2.167906 -0.059212 4.153644 15 1 0 2.140738 -0.000810 1.672473 16 1 0 -0.556193 -0.845360 -0.382070 17 1 0 -0.508456 0.901190 -0.395293 18 1 0 1.011810 -0.007322 -0.389770 19 6 0 -3.248300 2.028699 1.113891 20 6 0 -4.419281 1.464512 0.381009 21 6 0 -4.318432 1.566588 -1.138392 22 1 0 -5.200986 1.131660 -1.616635 23 1 0 -4.235189 2.609309 -1.451680 24 1 0 -3.440692 1.025507 -1.500792 25 1 0 -4.480427 0.413133 0.682478 26 1 0 -5.328767 1.954461 0.737058 27 1 0 -2.295668 2.141601 0.633809 28 1 0 -3.269655 2.099594 2.183363 29 35 0 -3.614746 4.409684 0.936332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504721 0.000000 3 C 2.522635 1.390895 0.000000 4 C 3.812276 2.431193 1.393933 0.000000 5 C 4.297084 2.792710 2.398386 1.394068 0.000000 6 C 3.821146 2.445100 2.792499 2.431050 1.390723 7 C 2.522957 1.428480 2.444128 2.840606 2.444377 8 O 2.831205 2.380004 3.636086 4.143489 3.636257 9 C 5.045270 3.820937 4.296914 3.812336 2.522641 10 H 5.283642 4.199545 4.824018 4.466081 3.251974 11 H 5.203837 4.146416 4.787113 4.454262 3.257201 12 H 5.936069 4.597272 4.801211 4.013322 2.621062 13 H 5.384671 3.880353 3.385104 2.149000 1.087645 14 H 4.680717 3.412512 2.158932 1.084577 2.159070 15 H 2.715953 2.140151 1.087639 2.148874 3.385119 16 H 1.094882 2.156157 3.252401 4.449896 4.786167 17 H 1.094545 2.167496 3.258057 4.471987 4.827410 18 H 1.093742 2.152889 2.619801 4.012010 4.800407 19 C 3.972268 3.848979 5.019958 5.530440 5.021313 20 C 4.659273 4.793369 6.097209 6.679627 6.115266 21 C 4.723733 5.305814 6.653560 7.479833 7.146282 22 H 5.556204 6.178058 7.553526 8.371133 7.981317 23 H 5.170999 5.790041 7.066660 7.909480 7.638975 24 H 3.884959 4.689943 6.041683 7.007882 6.843839 25 H 4.541851 4.580784 5.903536 6.432754 5.792779 26 H 5.710809 5.730257 6.980672 7.433456 6.734907 27 H 3.185337 3.256251 4.404042 5.107184 4.866788 28 H 4.440128 3.941203 4.945301 5.183410 4.469052 29 Br 5.760066 5.724777 6.663370 7.104169 6.674055 6 7 8 9 10 6 C 0.000000 7 C 1.428875 0.000000 8 O 2.380360 1.303151 0.000000 9 C 1.504710 2.523065 2.831237 0.000000 10 H 2.165754 2.854449 2.861691 1.094424 0.000000 11 H 2.156152 2.805373 2.778694 1.094778 1.747253 12 H 2.153602 3.440185 3.907537 1.093771 1.770983 13 H 2.140102 3.424667 4.515233 2.716196 3.471547 14 H 3.412386 3.925174 5.228063 4.680878 5.357162 15 H 3.880137 3.424322 4.514948 5.384504 5.893419 16 H 4.149880 2.810954 2.790074 5.209883 5.506034 17 H 4.198998 2.851224 2.852735 5.280029 5.292086 18 H 4.596795 3.439626 3.907621 5.935745 6.232227 19 C 3.850037 3.055600 2.262110 3.972568 3.331684 20 C 4.816413 3.947400 2.784579 4.706636 4.094648 21 C 5.922858 4.808770 3.682778 6.049442 5.531143 22 H 6.703877 5.620790 4.405423 6.695858 6.192363 23 H 6.488308 5.400495 4.405464 6.664118 6.045215 24 H 5.703622 4.432802 3.405257 6.068072 5.720450 25 H 4.434281 3.604493 2.322642 4.230252 3.796121 26 H 5.421682 4.763219 3.643026 5.049368 4.272593 27 H 3.869175 2.858823 2.343320 4.375373 3.905754 28 H 3.309978 2.918267 2.373170 3.202492 2.411613 29 Br 5.736301 5.165664 4.631727 5.781386 4.899234 11 12 13 14 15 11 H 0.000000 12 H 1.778492 0.000000 13 H 3.501841 2.352782 0.000000 14 H 5.355197 4.690047 2.482170 0.000000 15 H 5.852141 5.868802 4.284554 2.482007 0.000000 16 H 5.136070 6.150599 5.851018 5.348967 3.493973 17 H 5.490883 6.232137 5.897026 5.364524 3.479582 18 H 6.147859 6.746667 5.867964 4.688482 2.351036 19 C 4.197846 4.961004 5.787531 6.552462 5.785555 20 C 4.598229 5.734455 6.873290 7.742452 6.844626 21 C 5.908999 7.112047 8.014030 8.527688 7.216549 22 H 6.406101 7.751890 8.824596 9.434770 8.124139 23 H 6.664432 7.694048 8.500524 8.918537 7.564754 24 H 5.920268 7.155533 7.793584 8.037763 6.501946 25 H 3.899628 5.276422 6.532784 7.514814 6.707553 26 H 4.944690 5.987489 7.380294 8.481041 7.777634 27 H 4.693153 5.356720 5.745669 6.095598 5.034923 28 H 3.587870 4.098784 5.092530 6.173292 5.826239 29 Br 6.227192 6.566707 7.305540 7.985061 7.288344 16 17 18 19 20 16 H 0.000000 17 H 1.747252 0.000000 18 H 1.777920 1.771055 0.000000 19 C 4.212547 3.325005 4.955292 0.000000 20 C 4.565222 4.026727 5.679538 1.492186 0.000000 21 C 4.532544 3.938384 5.607950 2.536042 1.526161 22 H 5.196813 4.854342 6.434385 3.474685 2.170814 23 H 5.158858 4.233458 5.958642 2.809487 2.168686 24 H 3.615524 3.136174 4.703815 2.807129 2.165995 25 H 4.256369 4.144435 5.611699 2.077091 1.095455 26 H 5.645255 5.062311 6.732106 2.115622 1.092696 27 H 3.602738 2.406615 4.074923 1.072723 2.243233 28 H 4.755741 3.963567 5.421352 1.072032 2.230123 29 Br 6.221609 4.871529 6.532497 2.415554 3.103176 21 22 23 24 25 21 C 0.000000 22 H 1.093975 0.000000 23 H 1.091946 1.772969 0.000000 24 H 1.092945 1.767293 1.772588 0.000000 25 H 2.161543 2.514241 3.072127 2.494537 0.000000 26 H 2.165303 2.496638 2.532847 3.071767 1.760214 27 H 2.750075 3.811214 2.886132 2.667071 2.786242 28 H 3.523930 4.371146 3.795471 3.841342 2.561791 29 Br 3.589269 4.447386 3.054326 4.174030 4.097105 26 27 28 29 26 H 0.000000 27 H 3.040620 0.000000 28 H 2.520476 1.830720 0.000000 29 Br 3.000949 2.641153 2.647771 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 -1.683924 2.412211 -0.875543 2 6 0 -2.319738 1.074879 -0.608205 3 6 0 -3.409186 0.634648 -1.352443 4 6 0 -4.026176 -0.587865 -1.091993 5 6 0 -3.534952 -1.377636 -0.053540 6 6 0 -2.447088 -0.977379 0.714872 7 6 0 -1.803191 0.271185 0.453779 8 8 0 -0.803479 0.679530 1.183184 9 6 0 -1.944693 -1.823358 1.853324 10 1 0 -0.905398 -2.132409 1.704612 11 1 0 -1.959990 -1.265835 2.795381 12 1 0 -2.553270 -2.724769 1.969206 13 1 0 -4.009934 -2.331620 0.163895 14 1 0 -4.871617 -0.918171 -1.685655 15 1 0 -3.785513 1.263422 -2.156172 16 1 0 -1.709946 3.046369 0.016607 17 1 0 -0.627374 2.317984 -1.145453 18 1 0 -2.196782 2.932427 -1.689560 19 6 0 1.246093 0.075257 0.440722 20 6 0 1.955810 0.792080 1.540307 21 6 0 2.586426 2.117470 1.122176 22 1 0 3.084362 2.595843 1.970705 23 1 0 3.324011 1.963017 0.331949 24 1 0 1.821781 2.805040 0.751914 25 1 0 1.203245 0.964120 2.317526 26 1 0 2.711338 0.127234 1.965914 27 1 0 0.896513 0.599179 -0.427629 28 1 0 0.860446 -0.911213 0.606272 29 35 0 3.069419 -0.841023 -0.851878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8161048 0.2520531 0.2404473 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 1040.1803300232 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.08D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999956 -0.009379 -0.000161 0.000591 Ang= -1.08 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. SCF Done: E(RB3LYP) = -3078.38754298 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0016 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 0.000057713 -0.000119641 -0.000309745 2 6 0.001914647 0.000144089 0.000169883 3 6 -0.000538259 0.000377211 -0.000327203 4 6 0.000437518 0.000057831 0.000257294 5 6 -0.000516722 0.000427023 -0.000330038 6 6 0.001039319 -0.000064518 0.001461570 7 6 -0.004186557 -0.003224937 -0.002487688 8 8 0.002847748 -0.000466451 0.001871266 9 6 -0.000151650 -0.000075583 0.000044167 10 1 -0.000075524 0.000096893 0.000060388 11 1 -0.000008494 0.000059377 -0.000152196 12 1 -0.000062196 -0.000014898 -0.000018753 13 1 -0.000007098 -0.000110038 0.000097360 14 1 -0.000027618 -0.000046739 -0.000015506 15 1 0.000089059 -0.000086768 -0.000052078 16 1 -0.000165158 0.000072845 0.000093037 17 1 0.000101006 -0.000005465 0.000112657 18 1 -0.000036064 -0.000018301 -0.000096807 19 6 -0.000716491 0.011276694 -0.000929525 20 6 -0.001160725 -0.002095526 0.000567293 21 6 0.000348732 -0.000192501 -0.000646921 22 1 0.000080905 0.000015594 -0.000023822 23 1 -0.000257260 -0.000128861 0.000072498 24 1 0.000047777 -0.000071618 -0.000042044 25 1 0.000704824 0.000172867 -0.000066590 26 1 -0.000066313 -0.000121909 -0.000028603 27 1 0.000108252 -0.001880772 0.000447643 28 1 0.000459372 -0.001704289 0.000307875 29 35 -0.000260742 -0.002271607 -0.000035413 ------------------------------------------------------------------- Cartesian Forces: Max 0.011276694 RMS 0.001525927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711944 RMS 0.000485240 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 --- 0.00068 0.00235 0.00508 0.00684 0.00795 Eigenvalues --- 0.01142 0.01250 0.01498 0.01751 0.01891 Eigenvalues --- 0.02017 0.02163 0.02168 0.02175 0.02176 Eigenvalues --- 0.02335 0.02544 0.03205 0.03729 0.04144 Eigenvalues --- 0.04450 0.04949 0.05140 0.05447 0.05553 Eigenvalues --- 0.05610 0.07069 0.07077 0.07114 0.07202 Eigenvalues --- 0.08275 0.08487 0.11418 0.11649 0.11769 Eigenvalues --- 0.13469 0.14480 0.15926 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16050 0.17026 0.19025 0.21644 Eigenvalues --- 0.22100 0.23571 0.24860 0.24956 0.28983 Eigenvalues --- 0.29691 0.30228 0.31263 0.31706 0.31735 Eigenvalues --- 0.32358 0.32833 0.34290 0.34298 0.34324 Eigenvalues --- 0.34498 0.34558 0.34572 0.34576 0.34587 Eigenvalues --- 0.34636 0.35197 0.35202 0.35520 0.37269 Eigenvalues --- 0.39683 0.43789 0.45006 0.46640 0.46814 Eigenvalues --- 0.60442 Eigenvectors required to have negative eigenvalues: R27 R16 D8 D9 D7 1 0.40669 -0.28267 0.25708 0.23622 0.22331 D56 D70 D66 D62 D61 1 -0.19599 -0.19224 -0.18162 0.17158 0.16908 RFO step: Lambda0=4.315075426D-03 Lambda=-5.38960451D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02227477 RMS(Int)= 0.00054536 Iteration 2 RMS(Cart)= 0.00071770 RMS(Int)= 0.00015697 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00015697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84351 0.00007 0.00000 0.00122 0.00121 2.84472 R2 2.06903 -0.00001 0.00000 0.00001 0.00001 2.06903 R3 2.06839 0.00008 0.00000 0.00118 0.00111 2.06950 R4 2.06687 0.00000 0.00000 -0.00000 -0.00000 2.06687 R5 2.62841 -0.00036 0.00000 0.00033 0.00030 2.62871 R6 2.69944 0.00113 0.00000 0.00056 0.00059 2.70003 R7 2.63415 0.00031 0.00000 -0.00024 -0.00022 2.63393 R8 2.05534 0.00010 0.00000 -0.00008 -0.00008 2.05526 R9 2.63441 0.00032 0.00000 -0.00052 -0.00047 2.63394 R10 2.04955 -0.00003 0.00000 0.00002 0.00002 2.04958 R11 2.62809 -0.00032 0.00000 -0.00008 -0.00005 2.62804 R12 2.05535 0.00010 0.00000 -0.00007 -0.00007 2.05528 R13 2.70018 0.00110 0.00000 -0.00058 -0.00060 2.69958 R14 2.84349 0.00022 0.00000 -0.00032 -0.00032 2.84317 R15 2.46260 -0.00271 0.00000 0.00066 0.00076 2.46336 R16 4.27477 0.00171 0.00000 -0.01603 -0.01600 4.25877 R17 4.38916 -0.00052 0.00000 0.00229 0.00229 4.39144 R18 4.42823 0.00080 0.00000 -0.01392 -0.01403 4.41420 R19 4.48464 0.00075 0.00000 -0.00464 -0.00455 4.48009 R20 2.06816 0.00011 0.00000 -0.00009 -0.00009 2.06807 R21 2.06883 0.00000 0.00000 0.00009 0.00009 2.06892 R22 2.06693 -0.00003 0.00000 -0.00003 -0.00003 2.06690 R23 4.54784 0.00029 0.00000 -0.02069 -0.02076 4.52708 R24 2.81982 0.00159 0.00000 0.00006 0.00005 2.81987 R25 2.02715 -0.00009 0.00000 -0.00089 -0.00090 2.02625 R26 2.02585 0.00009 0.00000 -0.00033 -0.00028 2.02557 R27 4.56474 -0.00220 0.00000 0.01823 0.01823 4.58296 R28 2.88403 0.00063 0.00000 -0.00056 -0.00056 2.88347 R29 2.07011 -0.00048 0.00000 -0.00023 -0.00025 2.06986 R30 2.06490 -0.00001 0.00000 -0.00004 -0.00004 2.06485 R31 2.06731 -0.00006 0.00000 0.00001 0.00001 2.06732 R32 2.06348 -0.00016 0.00000 0.00002 0.00002 2.06350 R33 2.06537 0.00009 0.00000 0.00019 0.00019 2.06555 A1 1.93902 -0.00015 0.00000 -0.00026 -0.00012 1.93890 A2 1.95539 0.00016 0.00000 0.01208 0.01112 1.96650 A3 1.93565 0.00011 0.00000 -0.00502 -0.00473 1.93092 A4 1.84807 -0.00019 0.00000 -0.00137 -0.00111 1.84697 A5 1.89633 0.00006 0.00000 -0.00260 -0.00267 1.89366 A6 1.88603 0.00001 0.00000 -0.00306 -0.00275 1.88329 A7 2.11438 0.00040 0.00000 -0.00422 -0.00392 2.11045 A8 2.07068 -0.00063 0.00000 0.00553 0.00517 2.07585 A9 2.09781 0.00022 0.00000 -0.00133 -0.00127 2.09654 A10 2.12270 0.00009 0.00000 0.00098 0.00091 2.12361 A11 2.07538 -0.00004 0.00000 -0.00047 -0.00044 2.07494 A12 2.08511 -0.00005 0.00000 -0.00051 -0.00048 2.08463 A13 2.07153 -0.00003 0.00000 -0.00010 -0.00008 2.07145 A14 2.10581 0.00002 0.00000 0.00007 0.00006 2.10588 A15 2.10584 0.00001 0.00000 0.00003 0.00002 2.10586 A16 2.12253 0.00017 0.00000 -0.00042 -0.00040 2.12213 A17 2.08511 -0.00008 0.00000 0.00017 0.00015 2.08526 A18 2.07554 -0.00009 0.00000 0.00025 0.00024 2.07578 A19 2.09789 0.00013 0.00000 0.00054 0.00049 2.09838 A20 2.11460 0.00034 0.00000 -0.00063 -0.00061 2.11400 A21 2.07039 -0.00047 0.00000 0.00015 0.00017 2.07056 A22 2.05389 -0.00059 0.00000 0.00032 0.00034 2.05423 A23 2.11440 0.00036 0.00000 0.00277 0.00251 2.11691 A24 2.11441 0.00024 0.00000 -0.00290 -0.00267 2.11174 A25 2.01269 0.00079 0.00000 -0.00345 -0.00332 2.00938 A26 1.73254 0.00097 0.00000 -0.00227 -0.00223 1.73031 A27 1.76376 0.00069 0.00000 -0.00470 -0.00454 1.75923 A28 0.94001 0.00017 0.00000 0.00049 0.00047 0.94048 A29 1.27984 -0.00004 0.00000 0.00044 0.00047 1.28031 A30 1.15391 0.00016 0.00000 0.00146 0.00144 1.15534 A31 0.79716 -0.00015 0.00000 0.00236 0.00233 0.79949 A32 1.95306 0.00006 0.00000 -0.00010 -0.00010 1.95296 A33 1.93914 -0.00014 0.00000 0.00035 0.00035 1.93948 A34 1.93663 0.00011 0.00000 -0.00041 -0.00041 1.93622 A35 1.84835 -0.00002 0.00000 0.00031 0.00031 1.84866 A36 1.88604 -0.00007 0.00000 0.00026 0.00026 1.88630 A37 1.89732 0.00005 0.00000 -0.00039 -0.00039 1.89693 A38 2.21325 0.00043 0.00000 0.00927 0.00790 2.22115 A39 1.63158 -0.00090 0.00000 0.00573 0.00573 1.63731 A40 2.86092 0.00110 0.00000 -0.00348 -0.00345 2.85747 A41 2.11400 -0.00035 0.00000 -0.00036 -0.00022 2.11378 A42 2.09364 -0.00006 0.00000 -0.00025 -0.00032 2.09332 A43 1.79008 -0.00019 0.00000 -0.00203 -0.00208 1.78800 A44 2.04564 -0.00003 0.00000 0.00346 0.00331 2.04895 A45 1.56888 0.00109 0.00000 0.00068 0.00076 1.56964 A46 1.57592 0.00084 0.00000 -0.00934 -0.00935 1.56657 A47 1.99525 0.00005 0.00000 0.00031 0.00033 1.99558 A48 1.84577 0.00009 0.00000 -0.00266 -0.00265 1.84311 A49 1.90032 0.00003 0.00000 0.00092 0.00090 1.90123 A50 1.91969 -0.00026 0.00000 -0.00085 -0.00086 1.91883 A51 1.92774 0.00008 0.00000 0.00149 0.00149 1.92923 A52 1.86943 0.00000 0.00000 0.00065 0.00066 1.87009 A53 1.93406 0.00005 0.00000 -0.00014 -0.00014 1.93392 A54 1.93322 -0.00007 0.00000 -0.00112 -0.00112 1.93210 A55 1.92844 0.00004 0.00000 0.00026 0.00026 1.92870 A56 1.89201 -0.00007 0.00000 -0.00097 -0.00097 1.89104 A57 1.88191 -0.00005 0.00000 0.00114 0.00114 1.88304 A58 1.89272 0.00009 0.00000 0.00090 0.00090 1.89362 A59 1.80061 0.00064 0.00000 -0.00141 -0.00142 1.79919 A60 1.28823 -0.00044 0.00000 -0.00358 -0.00397 1.28425 A61 2.49247 0.00010 0.00000 -0.00926 -0.00966 2.48281 A62 3.01238 0.00092 0.00000 -0.00183 -0.00175 3.01062 A63 3.33209 -0.00029 0.00000 0.00265 0.00252 3.33461 D1 2.11665 0.00007 0.00000 -0.05680 -0.05661 2.06004 D2 -0.99790 0.00001 0.00000 -0.05567 -0.05561 -1.05351 D3 -2.10340 -0.00016 0.00000 -0.05079 -0.05075 -2.15415 D4 1.06523 -0.00023 0.00000 -0.04966 -0.04975 1.01548 D5 0.00565 0.00003 0.00000 -0.04992 -0.04997 -0.04432 D6 -3.10890 -0.00004 0.00000 -0.04880 -0.04897 3.12532 D7 -0.51748 0.00009 0.00000 0.08853 0.08865 -0.42882 D8 1.59893 -0.00013 0.00000 0.09432 0.09428 1.69321 D9 -2.65501 -0.00015 0.00000 0.08916 0.08934 -2.56567 D10 -3.11397 -0.00002 0.00000 0.00177 0.00162 -3.11235 D11 0.02728 -0.00009 0.00000 0.00144 0.00134 0.02862 D12 0.00016 0.00004 0.00000 0.00073 0.00070 0.00086 D13 3.14141 -0.00003 0.00000 0.00041 0.00042 -3.14135 D14 3.11040 0.00006 0.00000 -0.00128 -0.00110 3.10931 D15 0.00175 -0.00035 0.00000 -0.00790 -0.00772 -0.00597 D16 -0.00441 -0.00000 0.00000 -0.00012 -0.00006 -0.00447 D17 -3.11306 -0.00041 0.00000 -0.00674 -0.00668 -3.11974 D18 0.00545 -0.00004 0.00000 -0.00036 -0.00038 0.00508 D19 -3.13596 -0.00006 0.00000 -0.00002 -0.00000 -3.13597 D20 -3.13580 0.00003 0.00000 -0.00003 -0.00009 -3.13589 D21 0.00597 0.00001 0.00000 0.00031 0.00028 0.00625 D22 -0.00681 0.00001 0.00000 -0.00065 -0.00062 -0.00743 D23 3.13630 -0.00003 0.00000 0.00181 0.00182 3.13812 D24 3.13461 0.00003 0.00000 -0.00099 -0.00099 3.13362 D25 -0.00547 -0.00000 0.00000 0.00147 0.00145 -0.00402 D26 0.00253 0.00002 0.00000 0.00126 0.00126 0.00379 D27 3.11719 0.00007 0.00000 0.00394 0.00391 3.12110 D28 -3.14057 0.00006 0.00000 -0.00118 -0.00117 3.14144 D29 -0.02591 0.00011 0.00000 0.00150 0.00149 -0.02443 D30 0.00310 -0.00003 0.00000 -0.00085 -0.00090 0.00220 D31 3.11175 0.00039 0.00000 0.00588 0.00581 3.11756 D32 -3.11224 -0.00008 0.00000 -0.00345 -0.00347 -3.11571 D33 -0.00359 0.00033 0.00000 0.00329 0.00323 -0.00036 D34 2.08929 -0.00006 0.00000 0.03241 0.03243 2.12172 D35 -2.13186 -0.00014 0.00000 0.03297 0.03299 -2.09887 D36 -0.01885 -0.00009 0.00000 0.03243 0.03244 0.01359 D37 -1.07882 -0.00001 0.00000 0.03505 0.03504 -1.04378 D38 0.98322 -0.00008 0.00000 0.03561 0.03560 1.01882 D39 3.09622 -0.00004 0.00000 0.03507 0.03506 3.13128 D40 -1.58724 0.00027 0.00000 0.00639 0.00654 -1.58069 D41 -1.19156 0.00033 0.00000 0.00877 0.00887 -1.18268 D42 -2.00157 0.00035 0.00000 0.00681 0.00693 -1.99464 D43 1.58844 -0.00014 0.00000 -0.00053 -0.00035 1.58808 D44 1.98412 -0.00008 0.00000 0.00186 0.00197 1.98609 D45 1.17411 -0.00006 0.00000 -0.00011 0.00003 1.17414 D46 3.11216 0.00020 0.00000 0.00394 0.00384 3.11600 D47 0.03569 -0.00002 0.00000 -0.00835 -0.00835 0.02733 D48 -0.17436 0.00012 0.00000 0.00255 0.00254 -0.17182 D49 3.03235 -0.00010 0.00000 -0.00973 -0.00965 3.02270 D50 0.24467 0.00008 0.00000 -0.00375 -0.00374 0.24093 D51 -0.11948 0.00008 0.00000 -0.00601 -0.00595 -0.12544 D52 0.72367 -0.00008 0.00000 -0.00358 -0.00357 0.72010 D53 1.15364 -0.00005 0.00000 0.01646 0.01634 1.16998 D54 -2.17845 0.00024 0.00000 0.01382 0.01382 -2.16463 D55 2.83692 -0.00003 0.00000 0.01221 0.01227 2.84919 D56 -0.40827 0.00033 0.00000 -0.07474 -0.07485 -0.48312 D57 -0.84756 0.00037 0.00000 -0.08704 -0.08701 -0.93457 D58 -1.80072 0.00011 0.00000 -0.00190 -0.00188 -1.80260 D59 0.31376 -0.00013 0.00000 -0.00462 -0.00461 0.30915 D60 2.31752 -0.00007 0.00000 -0.00479 -0.00477 2.31275 D61 -0.38105 -0.00085 0.00000 0.00195 0.00188 -0.37917 D62 1.73343 -0.00108 0.00000 -0.00077 -0.00085 1.73258 D63 -2.54600 -0.00102 0.00000 -0.00093 -0.00101 -2.54701 D64 3.02811 0.00110 0.00000 -0.01110 -0.01110 3.01702 D65 -1.14059 0.00087 0.00000 -0.01382 -0.01383 -1.15442 D66 0.86317 0.00093 0.00000 -0.01398 -0.01399 0.84919 D67 1.32240 0.00024 0.00000 0.00137 0.00141 1.32381 D68 -2.84630 0.00000 0.00000 -0.00136 -0.00133 -2.84763 D69 -0.84254 0.00007 0.00000 -0.00152 -0.00148 -0.84403 D70 -1.10183 0.00104 0.00000 0.00514 0.00501 -1.09683 D71 1.77926 -0.00086 0.00000 0.01732 0.01714 1.79640 D72 -2.92836 0.00064 0.00000 0.00717 0.00701 -2.92134 D73 3.13530 -0.00008 0.00000 0.03250 0.03250 -3.11538 D74 -1.04728 -0.00017 0.00000 0.03044 0.03045 -1.01684 D75 1.05050 -0.00008 0.00000 0.03101 0.03101 1.08151 D76 1.06218 -0.00004 0.00000 0.03630 0.03630 1.09848 D77 -3.12041 -0.00014 0.00000 0.03425 0.03425 -3.08616 D78 -1.02262 -0.00004 0.00000 0.03481 0.03481 -0.98781 D79 -0.99768 0.00007 0.00000 0.03512 0.03511 -0.96256 D80 1.10292 -0.00003 0.00000 0.03306 0.03306 1.13598 D81 -3.08248 0.00007 0.00000 0.03362 0.03362 -3.04886 D82 -0.31323 -0.00010 0.00000 0.00622 0.00618 -0.30705 D83 1.84949 -0.00014 0.00000 0.00444 0.00442 1.85391 D84 -2.33812 -0.00019 0.00000 0.00614 0.00612 -2.33201 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.122490 0.001800 NO RMS Displacement 0.022130 0.001200 NO Predicted change in Energy= 5.016313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002457 0.011106 0.006398 2 6 0 0.005578 0.012091 1.511757 3 6 0 1.200296 -0.004631 2.224075 4 6 0 1.221279 -0.038663 3.617319 5 6 0 0.008754 -0.062354 4.304312 6 6 0 -1.209206 -0.043988 3.633283 7 6 0 -1.243280 -0.004512 2.205680 8 8 0 -2.376081 -0.013721 1.560757 9 6 0 -2.511787 -0.096247 4.384411 10 1 0 -3.141339 0.773017 4.170630 11 1 0 -3.100362 -0.972241 4.093109 12 1 0 -2.339300 -0.133139 5.463852 13 1 0 0.010122 -0.092280 5.391508 14 1 0 2.162476 -0.046043 4.156234 15 1 0 2.139289 0.008720 1.675460 16 1 0 -0.491374 -0.883845 -0.385990 17 1 0 -0.542829 0.862147 -0.415161 18 1 0 1.024780 0.041468 -0.381167 19 6 0 -3.239651 2.019439 1.114190 20 6 0 -4.419970 1.468192 0.386405 21 6 0 -4.327265 1.573417 -1.133003 22 1 0 -5.231058 1.177881 -1.605764 23 1 0 -4.205343 2.613873 -1.441151 24 1 0 -3.474859 0.999347 -1.505282 25 1 0 -4.485099 0.416293 0.684733 26 1 0 -5.323677 1.962868 0.750469 27 1 0 -2.289700 2.126346 0.628522 28 1 0 -3.258582 2.096818 2.183111 29 35 0 -3.592366 4.412876 0.944950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505363 0.000000 3 C 2.520547 1.391053 0.000000 4 C 3.811399 2.431851 1.393818 0.000000 5 C 4.298547 2.793549 2.398018 1.393821 0.000000 6 C 3.824325 2.445345 2.791614 2.430543 1.390699 7 C 2.527637 1.428793 2.443645 2.840412 2.444421 8 O 2.841495 2.382302 3.637381 4.143799 3.635506 9 C 5.049747 3.821126 4.295928 3.811499 2.522041 10 H 5.273025 4.189475 4.821162 4.471847 3.261718 11 H 5.224526 4.156820 4.788028 4.446856 3.246399 12 H 5.940407 4.597673 4.800146 4.012024 2.619714 13 H 5.386108 3.881158 3.384794 2.148842 1.087608 14 H 4.678684 3.413041 2.158876 1.084589 2.158867 15 H 2.711425 2.139985 1.087596 2.148443 3.384538 16 H 1.094885 2.156642 3.232212 4.435538 4.787892 17 H 1.095134 2.176318 3.279536 4.492710 4.840700 18 H 1.093742 2.150070 2.611555 4.004114 4.795499 19 C 3.971381 3.836536 5.004181 5.513741 5.006284 20 C 4.671762 4.792924 6.093736 6.673313 6.107878 21 C 4.741892 5.310933 6.656886 7.480020 7.144313 22 H 5.599117 6.204866 7.578147 8.390068 7.995175 23 H 5.155130 5.763748 7.036432 7.878597 7.611252 24 H 3.918357 4.710694 6.064087 7.026537 6.856687 25 H 4.556586 4.584051 5.905121 6.431936 5.790093 26 H 5.721077 5.725910 6.971713 7.420338 6.720577 27 H 3.180450 3.243221 4.389411 5.093835 4.856412 28 H 4.441019 3.930845 4.929438 5.165887 4.453876 29 Br 5.760140 5.712563 6.642299 7.080179 6.654402 6 7 8 9 10 6 C 0.000000 7 C 1.428555 0.000000 8 O 2.378629 1.303553 0.000000 9 C 1.504541 2.522775 2.828117 0.000000 10 H 2.165498 2.840459 2.831257 1.094376 0.000000 11 H 2.156285 2.819156 2.802883 1.094826 1.747460 12 H 2.153147 3.439983 3.905094 1.093757 1.771103 13 H 2.140198 3.424649 4.513844 2.715563 3.488694 14 H 3.411996 3.924991 5.228388 4.680098 5.366705 15 H 3.879209 3.423899 4.516882 5.383488 5.890251 16 H 4.168356 2.838193 2.845885 5.240143 5.525422 17 H 4.201790 2.847901 2.834115 5.275529 5.271592 18 H 4.594976 3.440638 3.916627 5.936077 6.213741 19 C 3.837482 3.045197 2.253644 3.962355 3.302281 20 C 4.810188 3.945881 2.784358 4.698157 4.054445 21 C 5.920791 4.811198 3.685440 6.043640 5.493231 22 H 6.716835 5.641590 4.426925 6.700749 6.156101 23 H 6.464591 5.378581 4.388838 6.644551 6.001079 24 H 5.711968 4.445101 3.410896 6.067645 5.690206 25 H 4.431397 3.605516 2.323852 4.224249 3.752922 26 H 5.409895 4.757927 3.640301 5.035099 4.227984 27 H 3.860882 2.850084 2.335896 4.369891 3.886299 28 H 3.299393 2.911622 2.370761 3.195772 2.390906 29 Br 5.724529 5.159551 4.631774 5.773191 4.884364 11 12 13 14 15 11 H 0.000000 12 H 1.778270 0.000000 13 H 3.483573 2.350891 0.000000 14 H 5.344089 4.688650 2.482069 0.000000 15 H 5.853312 5.867691 4.283990 2.481487 0.000000 16 H 5.184299 6.180537 5.852995 5.326971 3.459282 17 H 5.498223 6.227415 5.910507 5.388983 3.506108 18 H 6.169566 6.746241 5.862696 4.678677 2.339427 19 C 4.224158 4.935967 5.771986 6.534770 5.769836 20 C 4.629982 5.716110 6.863807 7.735186 6.842192 21 C 5.941204 7.098086 8.009788 8.527333 7.221638 22 H 6.452910 7.749871 8.834314 9.453198 8.152017 23 H 6.686496 7.662065 8.472227 8.885662 7.533554 24 H 5.947217 7.151282 7.804003 8.057614 6.528179 25 H 3.932245 5.267476 6.528353 7.513676 6.710452 26 H 4.973051 5.959507 7.362900 8.466253 7.769824 27 H 4.718239 5.337429 5.735636 6.081603 5.019598 28 H 3.618322 4.071983 5.076454 6.154099 5.809895 29 Br 6.257193 6.531225 7.283284 7.956916 7.265129 16 17 18 19 20 16 H 0.000000 17 H 1.746993 0.000000 18 H 1.776217 1.769765 0.000000 19 C 4.269967 3.309242 4.932933 0.000000 20 C 4.643548 4.005249 5.680670 1.492212 0.000000 21 C 4.616300 3.917033 5.617518 2.536083 1.525866 22 H 5.310666 4.847341 6.475074 3.474489 2.170457 23 H 5.209699 4.187506 5.924105 2.795654 2.167628 24 H 3.701407 3.131132 4.735812 2.820912 2.165994 25 H 4.334356 4.117043 5.624535 2.075006 1.095323 26 H 5.722453 5.042498 6.728691 2.116284 1.092672 27 H 3.650269 2.395628 4.043757 1.072245 2.242730 28 H 4.810621 3.956102 5.398812 1.071885 2.229831 29 Br 6.280351 4.874141 6.495062 2.425200 3.109351 21 22 23 24 25 21 C 0.000000 22 H 1.093981 0.000000 23 H 1.091957 1.772361 0.000000 24 H 1.093043 1.768108 1.773249 0.000000 25 H 2.160558 2.526430 3.070343 2.481270 0.000000 26 H 2.166096 2.485280 2.545128 3.071630 1.760520 27 H 2.749612 3.813556 2.861977 2.688466 2.783382 28 H 3.523158 4.369288 3.781399 3.854278 2.563912 29 Br 3.594509 4.433582 3.050513 4.203525 4.103336 26 27 28 29 26 H 0.000000 27 H 3.040824 0.000000 28 H 2.516947 1.832035 0.000000 29 Br 3.006294 2.650525 2.647372 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 -1.688958 2.408766 -0.902901 2 6 0 -2.315195 1.069725 -0.618449 3 6 0 -3.398535 0.614654 -1.362970 4 6 0 -4.012130 -0.606907 -1.090905 5 6 0 -3.523734 -1.381587 -0.040154 6 6 0 -2.441369 -0.967288 0.728538 7 6 0 -1.801535 0.280596 0.456205 8 8 0 -0.802935 0.695844 1.183952 9 6 0 -1.939194 -1.799538 1.876938 10 1 0 -0.888010 -2.076724 1.751088 11 1 0 -1.992750 -1.244807 2.819301 12 1 0 -2.522894 -2.718998 1.977903 13 1 0 -3.994926 -2.335502 0.185491 14 1 0 -4.852663 -0.948134 -1.685382 15 1 0 -3.773043 1.231508 -2.176665 16 1 0 -1.774237 3.075224 -0.038415 17 1 0 -0.617930 2.336393 -1.119650 18 1 0 -2.173690 2.886930 -1.758860 19 6 0 1.237501 0.087283 0.445586 20 6 0 1.956577 0.804559 1.538811 21 6 0 2.593886 2.123764 1.112429 22 1 0 3.126315 2.586291 1.948720 23 1 0 3.304391 1.964008 0.298776 24 1 0 1.828808 2.826167 0.771799 25 1 0 1.205931 0.986158 2.315526 26 1 0 2.707924 0.136549 1.966798 27 1 0 0.889256 0.609130 -0.423960 28 1 0 0.855360 -0.899835 0.614416 29 35 0 3.059764 -0.851008 -0.850779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8120780 0.2528220 0.2413401 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 1040.2284026456 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.08D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.004778 -0.000212 0.000014 Ang= 0.55 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. SCF Done: E(RB3LYP) = -3078.38726555 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0016 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 0.000239018 -0.000006483 -0.000629667 2 6 0.001392755 0.000652056 0.000092377 3 6 -0.000433967 0.000289590 -0.000273775 4 6 0.000497448 -0.000102810 0.000161423 5 6 -0.000605246 0.000480382 -0.000290627 6 6 0.001224413 0.000042986 0.001627790 7 6 -0.004101218 -0.002516626 -0.002600019 8 8 0.002880379 -0.000804678 0.001312807 9 6 -0.000207141 0.000066894 0.000130668 10 1 0.000049313 -0.000068487 0.000021888 11 1 -0.000165430 0.000031081 -0.000133115 12 1 -0.000072901 -0.000158248 -0.000023494 13 1 -0.000019732 -0.000105882 0.000100217 14 1 -0.000031432 -0.000025434 -0.000044071 15 1 0.000094381 -0.000015118 -0.000059920 16 1 -0.000353049 -0.000119620 -0.000095588 17 1 0.000133269 -0.000278235 0.001279942 18 1 -0.000034483 -0.000267995 -0.000274247 19 6 -0.000992598 0.010595828 -0.000688089 20 6 -0.000893762 -0.002150369 0.000837786 21 6 0.000331007 -0.000050100 -0.000757639 22 1 0.000187638 -0.000136414 -0.000069473 23 1 -0.000344487 -0.000112960 0.000017817 24 1 0.000030029 0.000053257 -0.000055561 25 1 0.000368114 0.000003242 -0.000011135 26 1 0.000066906 -0.000034801 -0.000065546 27 1 0.000351911 -0.001352775 0.000396073 28 1 0.000648354 -0.001692786 0.000308368 29 35 -0.000239488 -0.002215492 -0.000215191 ------------------------------------------------------------------- Cartesian Forces: Max 0.010595828 RMS 0.001448250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002682764 RMS 0.000486298 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 --- 0.00065 0.00180 0.00407 0.00675 0.00794 Eigenvalues --- 0.00973 0.01191 0.01492 0.01682 0.01857 Eigenvalues --- 0.02014 0.02161 0.02167 0.02174 0.02175 Eigenvalues --- 0.02283 0.02513 0.03193 0.03688 0.04145 Eigenvalues --- 0.04464 0.04948 0.05149 0.05458 0.05557 Eigenvalues --- 0.05611 0.07067 0.07076 0.07114 0.07202 Eigenvalues --- 0.08274 0.08488 0.11405 0.11650 0.11766 Eigenvalues --- 0.13468 0.14430 0.15910 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16048 0.17004 0.19000 0.21626 Eigenvalues --- 0.22099 0.23570 0.24845 0.24956 0.28964 Eigenvalues --- 0.29683 0.30226 0.31250 0.31707 0.31726 Eigenvalues --- 0.32352 0.32830 0.34288 0.34298 0.34324 Eigenvalues --- 0.34498 0.34558 0.34572 0.34575 0.34588 Eigenvalues --- 0.34636 0.35197 0.35202 0.35521 0.37258 Eigenvalues --- 0.39668 0.43788 0.44995 0.46639 0.46808 Eigenvalues --- 0.60258 Eigenvectors required to have negative eigenvalues: D8 D57 D9 D7 D56 1 0.35222 -0.33217 0.33203 0.32991 -0.28882 D1 D2 R27 D3 D5 1 -0.20484 -0.19410 0.18791 -0.18647 -0.18249 RFO step: Lambda0=2.465820956D-03 Lambda=-2.84116214D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.05071024 RMS(Int)= 0.00819902 Iteration 2 RMS(Cart)= 0.00962237 RMS(Int)= 0.00152045 Iteration 3 RMS(Cart)= 0.00013842 RMS(Int)= 0.00151740 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00151740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84472 -0.00013 0.00000 0.00243 0.00305 2.84777 R2 2.06903 0.00029 0.00000 0.00363 0.00363 2.07266 R3 2.06950 -0.00056 0.00000 -0.00088 -0.00024 2.06927 R4 2.06687 0.00006 0.00000 0.00148 0.00148 2.06835 R5 2.62871 -0.00029 0.00000 -0.00358 -0.00371 2.62500 R6 2.70003 0.00089 0.00000 0.01196 0.01280 2.71283 R7 2.63393 0.00024 0.00000 0.00234 0.00255 2.63648 R8 2.05526 0.00011 0.00000 0.00189 0.00189 2.05715 R9 2.63394 0.00041 0.00000 0.00369 0.00404 2.63798 R10 2.04958 -0.00005 0.00000 -0.00033 -0.00033 2.04925 R11 2.62804 -0.00035 0.00000 -0.00428 -0.00414 2.62390 R12 2.05528 0.00010 0.00000 0.00181 0.00181 2.05709 R13 2.69958 0.00133 0.00000 0.01488 0.01467 2.71425 R14 2.84317 0.00035 0.00000 0.00381 0.00381 2.84698 R15 2.46336 -0.00268 0.00000 -0.02338 -0.02286 2.44050 R16 4.25877 0.00159 0.00000 0.11348 0.11409 4.37286 R17 4.39144 -0.00056 0.00000 -0.05093 -0.05175 4.33970 R18 4.41420 0.00084 0.00000 -0.02146 -0.02360 4.39061 R19 4.48009 0.00069 0.00000 0.05955 0.05962 4.53971 R20 2.06807 -0.00009 0.00000 -0.00081 -0.00081 2.06726 R21 2.06892 0.00010 0.00000 0.00137 0.00137 2.07029 R22 2.06690 -0.00003 0.00000 0.00038 0.00038 2.06728 R23 4.52708 0.00004 0.00000 -0.05094 -0.05107 4.47601 R24 2.81987 0.00149 0.00000 0.02029 0.02078 2.84065 R25 2.02625 -0.00000 0.00000 0.00261 0.00247 2.02872 R26 2.02557 0.00007 0.00000 0.00254 0.00354 2.02911 R27 4.58296 -0.00214 0.00000 -0.19738 -0.19738 4.38558 R28 2.88347 0.00086 0.00000 0.01223 0.01223 2.89570 R29 2.06986 -0.00036 0.00000 0.00032 0.00023 2.07009 R30 2.06485 -0.00009 0.00000 -0.00092 -0.00092 2.06393 R31 2.06732 -0.00008 0.00000 -0.00006 -0.00006 2.06726 R32 2.06350 -0.00015 0.00000 -0.00188 -0.00188 2.06162 R33 2.06555 0.00001 0.00000 0.00052 0.00052 2.06608 A1 1.93890 0.00008 0.00000 -0.00490 -0.00372 1.93519 A2 1.96650 -0.00044 0.00000 0.01179 0.00457 1.97107 A3 1.93092 0.00034 0.00000 0.00343 0.00562 1.93654 A4 1.84697 -0.00009 0.00000 -0.00888 -0.00511 1.84186 A5 1.89366 -0.00011 0.00000 -0.00191 -0.00238 1.89128 A6 1.88329 0.00021 0.00000 -0.00030 0.00039 1.88368 A7 2.11045 0.00029 0.00000 0.00319 0.00494 2.11539 A8 2.07585 -0.00058 0.00000 -0.00796 -0.01049 2.06536 A9 2.09654 0.00029 0.00000 0.00361 0.00345 2.09999 A10 2.12361 0.00009 0.00000 0.00265 0.00239 2.12600 A11 2.07494 -0.00005 0.00000 -0.00125 -0.00112 2.07382 A12 2.08463 -0.00004 0.00000 -0.00140 -0.00128 2.08336 A13 2.07145 -0.00003 0.00000 -0.00218 -0.00195 2.06951 A14 2.10588 -0.00001 0.00000 0.00059 0.00047 2.10634 A15 2.10586 0.00004 0.00000 0.00158 0.00146 2.10731 A16 2.12213 0.00015 0.00000 0.00235 0.00250 2.12463 A17 2.08526 -0.00005 0.00000 -0.00073 -0.00080 2.08446 A18 2.07578 -0.00009 0.00000 -0.00161 -0.00169 2.07409 A19 2.09838 0.00012 0.00000 0.00325 0.00278 2.10116 A20 2.11400 0.00033 0.00000 0.00778 0.00786 2.12186 A21 2.07056 -0.00046 0.00000 -0.01149 -0.01134 2.05922 A22 2.05423 -0.00062 0.00000 -0.00965 -0.00916 2.04507 A23 2.11691 0.00024 0.00000 0.00014 -0.00199 2.11492 A24 2.11174 0.00038 0.00000 0.00936 0.01095 2.12269 A25 2.00938 0.00069 0.00000 0.01636 0.01864 2.02802 A26 1.73031 0.00080 0.00000 0.01618 0.01753 1.74784 A27 1.75923 0.00056 0.00000 0.01862 0.02140 1.78063 A28 0.94048 0.00023 0.00000 0.00585 0.00538 0.94586 A29 1.28031 0.00008 0.00000 0.00261 0.00236 1.28268 A30 1.15534 0.00025 0.00000 0.00360 0.00279 1.15813 A31 0.79949 -0.00020 0.00000 -0.00869 -0.00973 0.78976 A32 1.95296 -0.00003 0.00000 -0.00259 -0.00261 1.95035 A33 1.93948 0.00002 0.00000 -0.00382 -0.00384 1.93565 A34 1.93622 0.00013 0.00000 0.00546 0.00546 1.94168 A35 1.84866 -0.00009 0.00000 -0.00769 -0.00773 1.84093 A36 1.88630 0.00001 0.00000 0.00397 0.00397 1.89027 A37 1.89693 -0.00005 0.00000 0.00449 0.00449 1.90142 A38 2.22115 0.00109 0.00000 0.05438 0.04464 2.26579 A39 1.63731 -0.00092 0.00000 -0.04828 -0.04809 1.58922 A40 2.85747 0.00120 0.00000 0.03298 0.03284 2.89031 A41 2.11378 -0.00019 0.00000 -0.00403 -0.00649 2.10729 A42 2.09332 0.00005 0.00000 -0.00668 -0.01009 2.08323 A43 1.78800 -0.00027 0.00000 0.01423 0.01355 1.80155 A44 2.04895 -0.00026 0.00000 -0.02266 -0.02716 2.02180 A45 1.56964 0.00102 0.00000 0.06318 0.06584 1.63548 A46 1.56657 0.00087 0.00000 0.05566 0.05494 1.62151 A47 1.99558 -0.00003 0.00000 -0.01068 -0.01125 1.98433 A48 1.84311 0.00019 0.00000 0.02006 0.02057 1.86368 A49 1.90123 0.00002 0.00000 -0.00604 -0.00611 1.89512 A50 1.91883 -0.00023 0.00000 -0.01065 -0.01051 1.90833 A51 1.92923 0.00009 0.00000 -0.00559 -0.00553 1.92369 A52 1.87009 -0.00005 0.00000 0.01570 0.01535 1.88544 A53 1.93392 0.00010 0.00000 0.00380 0.00380 1.93772 A54 1.93210 -0.00001 0.00000 -0.00325 -0.00325 1.92885 A55 1.92870 0.00008 0.00000 -0.00157 -0.00157 1.92713 A56 1.89104 -0.00009 0.00000 -0.00051 -0.00051 1.89053 A57 1.88304 -0.00013 0.00000 -0.00404 -0.00403 1.87901 A58 1.89362 0.00004 0.00000 0.00563 0.00563 1.89925 A59 1.79919 0.00050 0.00000 0.02660 0.02652 1.82572 A60 1.28425 -0.00077 0.00000 -0.04641 -0.04844 1.23581 A61 2.48281 -0.00033 0.00000 -0.00913 -0.01325 2.46956 A62 3.01062 0.00087 0.00000 0.01880 0.01990 3.03052 A63 3.33461 -0.00029 0.00000 -0.01265 -0.01424 3.32037 D1 2.06004 0.00015 0.00000 -0.17728 -0.17492 1.88512 D2 -1.05351 0.00023 0.00000 -0.12943 -0.12810 -1.18162 D3 -2.15415 -0.00021 0.00000 -0.18409 -0.18093 -2.33508 D4 1.01548 -0.00013 0.00000 -0.13624 -0.13412 0.88136 D5 -0.04432 0.00001 0.00000 -0.17391 -0.17320 -0.21751 D6 3.12532 0.00009 0.00000 -0.12606 -0.12638 2.99894 D7 -0.42882 -0.00002 0.00000 0.24231 0.24329 -0.18553 D8 1.69321 -0.00024 0.00000 0.23731 0.23799 1.93120 D9 -2.56567 -0.00031 0.00000 0.23055 0.23291 -2.33277 D10 -3.11235 0.00015 0.00000 0.04849 0.04688 -3.06547 D11 0.02862 0.00007 0.00000 0.04510 0.04423 0.07285 D12 0.00086 0.00006 0.00000 -0.00011 -0.00107 -0.00021 D13 -3.14135 -0.00003 0.00000 -0.00350 -0.00372 3.13811 D14 3.10931 -0.00014 0.00000 -0.04428 -0.04193 3.06738 D15 -0.00597 -0.00037 0.00000 -0.03812 -0.03483 -0.04080 D16 -0.00447 -0.00006 0.00000 0.00319 0.00443 -0.00004 D17 -3.11974 -0.00029 0.00000 0.00935 0.01152 -3.10822 D18 0.00508 -0.00003 0.00000 -0.00275 -0.00271 0.00237 D19 -3.13597 -0.00006 0.00000 0.00314 0.00350 -3.13246 D20 -3.13589 0.00005 0.00000 0.00066 -0.00004 -3.13593 D21 0.00625 0.00002 0.00000 0.00654 0.00617 0.01242 D22 -0.00743 0.00001 0.00000 0.00248 0.00303 -0.00440 D23 3.13812 -0.00006 0.00000 0.00042 0.00053 3.13865 D24 3.13362 0.00004 0.00000 -0.00340 -0.00319 3.13043 D25 -0.00402 -0.00003 0.00000 -0.00546 -0.00568 -0.00970 D26 0.00379 -0.00002 0.00000 0.00063 0.00044 0.00422 D27 3.12110 -0.00003 0.00000 -0.02218 -0.02296 3.09814 D28 3.14144 0.00005 0.00000 0.00269 0.00292 -3.13882 D29 -0.02443 0.00004 0.00000 -0.02013 -0.02048 -0.04490 D30 0.00220 0.00004 0.00000 -0.00344 -0.00412 -0.00192 D31 3.11756 0.00027 0.00000 -0.00973 -0.01146 3.10610 D32 -3.11571 0.00004 0.00000 0.01855 0.01820 -3.09751 D33 -0.00036 0.00027 0.00000 0.01227 0.01086 0.01050 D34 2.12172 -0.00004 0.00000 0.09509 0.09528 2.21700 D35 -2.09887 -0.00016 0.00000 0.08117 0.08138 -2.01749 D36 0.01359 -0.00013 0.00000 0.08799 0.08819 0.10178 D37 -1.04378 -0.00004 0.00000 0.07282 0.07261 -0.97117 D38 1.01882 -0.00016 0.00000 0.05890 0.05871 1.07753 D39 3.13128 -0.00013 0.00000 0.06572 0.06552 -3.08638 D40 -1.58069 0.00008 0.00000 0.01601 0.01773 -1.56296 D41 -1.18268 0.00010 0.00000 0.01515 0.01521 -1.16747 D42 -1.99464 0.00019 0.00000 0.02145 0.02219 -1.97245 D43 1.58808 -0.00014 0.00000 0.02266 0.02546 1.61354 D44 1.98609 -0.00012 0.00000 0.02180 0.02294 2.00903 D45 1.17414 -0.00003 0.00000 0.02811 0.02992 1.20405 D46 3.11600 0.00018 0.00000 0.00361 0.00289 3.11889 D47 0.02733 0.00006 0.00000 0.07744 0.07834 0.10567 D48 -0.17182 0.00010 0.00000 0.00850 0.00858 -0.16324 D49 3.02270 -0.00002 0.00000 0.08234 0.08403 3.10673 D50 0.24093 0.00007 0.00000 -0.00800 -0.00843 0.23251 D51 -0.12544 0.00012 0.00000 -0.00747 -0.00620 -0.13163 D52 0.72010 -0.00012 0.00000 -0.01785 -0.01760 0.70250 D53 1.16998 -0.00001 0.00000 0.05711 0.05466 1.22463 D54 -2.16463 0.00027 0.00000 0.06976 0.06889 -2.09574 D55 2.84919 -0.00001 0.00000 0.06707 0.06713 2.91631 D56 -0.48312 0.00034 0.00000 -0.20942 -0.20998 -0.69310 D57 -0.93457 0.00041 0.00000 -0.31998 -0.32215 -1.25672 D58 -1.80260 0.00007 0.00000 -0.01052 -0.01070 -1.81330 D59 0.30915 -0.00010 0.00000 -0.01625 -0.01639 0.29275 D60 2.31275 -0.00005 0.00000 0.00924 0.00908 2.32183 D61 -0.37917 -0.00083 0.00000 -0.11412 -0.11475 -0.49392 D62 1.73258 -0.00100 0.00000 -0.11985 -0.12044 1.61214 D63 -2.54701 -0.00095 0.00000 -0.09435 -0.09497 -2.64197 D64 3.01702 0.00105 0.00000 0.04294 0.04248 3.05950 D65 -1.15442 0.00089 0.00000 0.03721 0.03679 -1.11763 D66 0.84919 0.00094 0.00000 0.06270 0.06226 0.91144 D67 1.32381 0.00017 0.00000 -0.03002 -0.02822 1.29558 D68 -2.84763 -0.00000 0.00000 -0.03575 -0.03391 -2.88154 D69 -0.84403 0.00005 0.00000 -0.01026 -0.00844 -0.85247 D70 -1.09683 0.00099 0.00000 0.18961 0.18697 -0.90985 D71 1.79640 -0.00080 0.00000 0.03857 0.03729 1.83369 D72 -2.92134 0.00071 0.00000 0.13410 0.13057 -2.79077 D73 -3.11538 -0.00013 0.00000 0.07359 0.07376 -3.04162 D74 -1.01684 -0.00018 0.00000 0.07331 0.07347 -0.94337 D75 1.08151 -0.00009 0.00000 0.07720 0.07737 1.15888 D76 1.09848 -0.00019 0.00000 0.06253 0.06230 1.16078 D77 -3.08616 -0.00025 0.00000 0.06224 0.06201 -3.02415 D78 -0.98781 -0.00015 0.00000 0.06614 0.06591 -0.92190 D79 -0.96256 -0.00005 0.00000 0.05320 0.05327 -0.90929 D80 1.13598 -0.00010 0.00000 0.05292 0.05299 1.18896 D81 -3.04886 -0.00001 0.00000 0.05682 0.05689 -2.99197 D82 -0.30705 -0.00012 0.00000 0.00103 0.00188 -0.30517 D83 1.85391 -0.00016 0.00000 -0.00555 -0.00513 1.84878 D84 -2.33201 -0.00021 0.00000 -0.00893 -0.00868 -2.34068 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.259913 0.001800 NO RMS Displacement 0.051093 0.001200 NO Predicted change in Energy=-7.633319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013407 0.017798 0.014602 2 6 0 0.006563 0.043174 1.521232 3 6 0 1.202508 -0.007135 2.226044 4 6 0 1.232795 -0.074589 3.619250 5 6 0 0.021728 -0.094290 4.313239 6 6 0 -1.198958 -0.043469 3.653465 7 6 0 -1.247531 0.026499 2.219674 8 8 0 -2.369298 0.035748 1.579823 9 6 0 -2.504071 -0.120571 4.402095 10 1 0 -3.166638 0.712128 4.148435 11 1 0 -3.056898 -1.026923 4.131650 12 1 0 -2.341658 -0.113169 5.483902 13 1 0 0.029051 -0.149528 5.400377 14 1 0 2.177165 -0.104619 4.151436 15 1 0 2.139259 0.003580 1.671587 16 1 0 -0.385955 -0.945235 -0.355209 17 1 0 -0.677828 0.774149 -0.416122 18 1 0 0.989536 0.179007 -0.392950 19 6 0 -3.254075 2.119230 1.099240 20 6 0 -4.419648 1.490895 0.387718 21 6 0 -4.322285 1.566711 -1.139645 22 1 0 -5.235000 1.189640 -1.610271 23 1 0 -4.170843 2.597780 -1.462390 24 1 0 -3.488021 0.958429 -1.499291 25 1 0 -4.450513 0.440639 0.697564 26 1 0 -5.337852 1.971933 0.731774 27 1 0 -2.285552 2.157940 0.637742 28 1 0 -3.264821 2.185103 2.170925 29 35 0 -3.635850 4.393379 0.837753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506976 0.000000 3 C 2.523796 1.389092 0.000000 4 C 3.815107 2.432939 1.395166 0.000000 5 C 4.300242 2.795430 2.399629 1.395956 0.000000 6 C 3.827611 2.450960 2.793902 2.432193 1.388510 7 C 2.526951 1.435566 2.450278 2.849745 2.451249 8 O 2.828509 2.376595 3.630047 4.140835 3.633934 9 C 5.047044 3.824849 4.299627 3.818263 2.527498 10 H 5.245335 4.173596 4.827253 4.500442 3.292894 11 H 5.225358 4.164635 4.776384 4.423909 3.221912 12 H 5.945684 4.608833 4.815184 4.031766 2.637499 13 H 5.388541 3.883994 3.387280 2.151054 1.088565 14 H 4.682626 3.413405 2.160230 1.084416 2.161527 15 H 2.716573 2.138355 1.088595 2.149692 3.387010 16 H 1.096807 2.156862 3.172714 4.378892 4.762848 17 H 1.095010 2.180839 3.335733 4.544784 4.859056 18 H 1.094523 2.156102 2.634224 4.027559 4.812438 19 C 4.011781 3.888425 5.064805 5.594220 5.095129 20 C 4.660922 4.792921 6.101817 6.696540 6.135825 21 C 4.722060 5.304748 6.657942 7.496656 7.166820 22 H 5.592715 6.212462 7.588880 8.412998 8.023069 23 H 5.110977 5.733998 7.018763 7.884410 7.627764 24 H 3.905074 4.708861 6.067248 7.039367 6.871103 25 H 4.509228 4.549938 5.873108 6.411060 5.775828 26 H 5.716878 5.736386 6.994703 7.463188 6.769141 27 H 3.182947 3.241385 4.401911 5.123703 4.889310 28 H 4.463030 3.963826 4.976543 5.237596 4.537240 29 Br 5.739807 5.714770 6.685924 7.169600 6.752484 6 7 8 9 10 6 C 0.000000 7 C 1.436319 0.000000 8 O 2.382427 1.291455 0.000000 9 C 1.506556 2.522595 2.829809 0.000000 10 H 2.165107 2.805919 2.773267 1.093949 0.000000 11 H 2.155872 2.835342 2.848488 1.095552 1.742591 12 H 2.158963 3.445549 3.907017 1.093956 1.773466 13 H 2.137980 3.431839 4.514758 2.722887 3.538678 14 H 3.413199 3.934138 5.225249 4.687969 5.405860 15 H 3.882492 3.430928 4.509605 5.388098 5.898250 16 H 4.188510 2.883851 2.939442 5.272421 5.546337 17 H 4.183493 2.798386 2.718474 5.229809 5.199347 18 H 4.605700 3.442895 3.897964 5.940327 6.179173 19 C 3.927446 3.108234 2.314020 4.060549 3.359341 20 C 4.836550 3.944977 2.782535 4.730907 4.039740 21 C 5.943210 4.807430 3.681509 6.071548 5.479929 22 H 6.746636 5.649893 4.440767 6.732248 6.137494 23 H 6.479218 5.358623 4.366306 6.675308 6.003787 24 H 5.726648 4.440607 3.403502 6.079371 5.662222 25 H 4.420895 3.570353 2.296469 4.222220 3.691957 26 H 5.452391 4.767524 3.644217 5.087253 4.239676 27 H 3.888633 2.850094 2.323409 4.405646 3.897647 28 H 3.381161 2.954896 2.402310 3.297422 2.467761 29 Br 5.792434 5.165599 4.598236 5.861842 4.973166 11 12 13 14 15 11 H 0.000000 12 H 1.781882 0.000000 13 H 3.450011 2.372458 0.000000 14 H 5.314740 4.711189 2.485209 0.000000 15 H 5.840710 5.884385 4.287225 2.482498 0.000000 16 H 5.222309 6.213882 5.825131 5.252245 3.374145 17 H 5.439308 6.194026 5.931655 5.457638 3.590026 18 H 6.188691 6.761628 5.881590 4.705566 2.369588 19 C 4.374090 5.004135 5.867364 6.615117 5.821650 20 C 4.713122 5.732552 6.899903 7.760746 6.846874 21 C 6.009550 7.114510 8.040615 8.545860 7.217891 22 H 6.528930 7.771488 8.868641 9.476949 8.158249 23 H 6.758152 7.677639 8.502023 8.894673 7.507934 24 H 5.986233 7.157336 7.823221 8.071872 6.529355 25 H 3.986081 5.259563 6.521598 7.493507 6.675689 26 H 5.074943 5.992291 7.422944 8.513615 7.788764 27 H 4.790169 5.352229 5.776200 6.114005 5.028822 28 H 3.768924 4.136436 5.170054 6.227397 5.849142 29 Br 6.369035 6.600803 7.408579 8.062482 7.301883 16 17 18 19 20 16 H 0.000000 17 H 1.745045 0.000000 18 H 1.776885 1.770546 0.000000 19 C 4.442125 3.277593 4.898911 0.000000 20 C 4.770466 3.893726 5.620477 1.503206 0.000000 21 C 4.734966 3.799171 5.540642 2.541448 1.532340 22 H 5.444824 4.729317 6.422469 3.482765 2.178879 23 H 5.301338 4.076943 5.798593 2.762503 2.170252 24 H 3.815189 3.017349 4.677607 2.855618 2.170772 25 H 4.421493 3.947743 5.554440 2.100113 1.095443 26 H 5.849160 4.946531 6.671988 2.121050 1.092186 27 H 3.771486 2.368603 3.962915 1.073553 2.249850 28 H 4.946538 3.921242 5.356998 1.073761 2.235033 29 Br 6.362843 4.839517 6.377284 2.320750 3.039948 21 22 23 24 25 21 C 0.000000 22 H 1.093948 0.000000 23 H 1.090964 1.771202 0.000000 24 H 1.093320 1.765705 1.776255 0.000000 25 H 2.158661 2.550005 3.065432 2.453705 0.000000 26 H 2.167438 2.471383 2.562800 3.070296 1.770142 27 H 2.767117 3.832807 2.856280 2.729774 2.764011 28 H 3.529945 4.378355 3.767247 3.876214 2.572899 29 Br 3.517293 4.337517 2.966657 4.157224 4.038253 26 27 28 29 26 H 0.000000 27 H 3.059408 0.000000 28 H 2.532598 1.819439 0.000000 29 Br 2.961662 2.619255 2.606049 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 -1.659372 2.471328 -0.679892 2 6 0 -2.302120 1.115106 -0.543834 3 6 0 -3.410578 0.764516 -1.304087 4 6 0 -4.069859 -0.452022 -1.125558 5 6 0 -3.595278 -1.331951 -0.151294 6 6 0 -2.489777 -1.027359 0.631682 7 6 0 -1.799672 0.220595 0.460281 8 8 0 -0.792969 0.544993 1.201342 9 6 0 -2.013854 -1.954786 1.719380 10 1 0 -0.951484 -2.192993 1.612824 11 1 0 -2.110702 -1.484559 2.704133 12 1 0 -2.578095 -2.891996 1.716324 13 1 0 -4.100800 -2.283804 0.001673 14 1 0 -4.928594 -0.710750 -1.735141 15 1 0 -3.772941 1.462711 -2.056587 16 1 0 -1.866103 3.091952 0.200491 17 1 0 -0.567992 2.420855 -0.753302 18 1 0 -2.032792 2.994384 -1.565867 19 6 0 1.298400 -0.019849 0.387819 20 6 0 1.962621 0.604614 1.583012 21 6 0 2.601990 1.966180 1.290760 22 1 0 3.157424 2.333337 2.158751 23 1 0 3.291647 1.891874 0.448707 24 1 0 1.832637 2.705506 1.052342 25 1 0 1.188305 0.724282 2.348591 26 1 0 2.712884 -0.090145 1.966791 27 1 0 0.893244 0.591185 -0.396401 28 1 0 0.887489 -1.008419 0.470542 29 35 0 3.090132 -0.744331 -0.896978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8362758 0.2487308 0.2388968 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 1041.9307704886 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.09D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998864 -0.047547 0.001814 0.002501 Ang= -5.46 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. SCF Done: E(RB3LYP) = -3078.38858039 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0017 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 0.000611624 0.001259880 -0.000870640 2 6 -0.001952395 -0.001076245 -0.000015068 3 6 0.000761503 0.000672928 0.000102362 4 6 -0.000416763 0.000785790 0.000035278 5 6 0.000631369 0.000562692 0.000288558 6 6 -0.001658637 -0.000074922 -0.001865693 7 6 0.003830166 -0.003313666 0.000582889 8 8 -0.000315214 -0.003783476 0.001606695 9 6 0.000713194 0.000818627 -0.000738784 10 1 0.000222075 0.000397787 0.000137109 11 1 -0.000103992 -0.000276157 0.000555699 12 1 0.000025898 -0.000615850 -0.000132651 13 1 0.000089828 -0.000214589 -0.000240951 14 1 -0.000006501 -0.000053337 0.000066185 15 1 -0.000153164 -0.000211224 0.000171007 16 1 0.000070790 0.000166890 -0.000176980 17 1 0.000515040 -0.000345227 0.002133480 18 1 -0.000015257 -0.000864071 0.000137769 19 6 -0.005566367 0.013396812 -0.002864955 20 6 0.001807061 -0.000686915 -0.002231785 21 6 0.000191089 -0.000985680 0.001604673 22 1 -0.000076093 -0.000159010 0.000343720 23 1 -0.000304507 0.000157023 -0.000827594 24 1 0.000249512 0.000738294 0.000161017 25 1 0.000966124 0.001836307 0.001387971 26 1 -0.000448190 -0.000692696 0.000268948 27 1 -0.000506641 -0.001815853 -0.000406256 28 1 0.000099473 -0.002947445 0.000176289 29 35 0.000738976 -0.002676669 0.000611707 ------------------------------------------------------------------- Cartesian Forces: Max 0.013396812 RMS 0.001942699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003526775 RMS 0.000679914 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00043 0.00118 0.00395 0.00674 0.00793 Eigenvalues --- 0.00951 0.01189 0.01492 0.01679 0.01852 Eigenvalues --- 0.02014 0.02160 0.02167 0.02174 0.02176 Eigenvalues --- 0.02276 0.02512 0.03191 0.03682 0.04140 Eigenvalues --- 0.04460 0.04940 0.05137 0.05452 0.05556 Eigenvalues --- 0.05611 0.07052 0.07072 0.07113 0.07199 Eigenvalues --- 0.08254 0.08434 0.11355 0.11645 0.11757 Eigenvalues --- 0.13374 0.14168 0.15876 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16040 0.16936 0.18823 0.21544 Eigenvalues --- 0.22098 0.23549 0.24815 0.24939 0.28946 Eigenvalues --- 0.29681 0.30206 0.31202 0.31689 0.31709 Eigenvalues --- 0.32330 0.32767 0.34288 0.34298 0.34324 Eigenvalues --- 0.34498 0.34558 0.34572 0.34575 0.34588 Eigenvalues --- 0.34636 0.35196 0.35202 0.35521 0.37235 Eigenvalues --- 0.39662 0.43779 0.44991 0.46639 0.46807 Eigenvalues --- 0.60189 Eigenvectors required to have negative eigenvalues: D57 R27 D70 D7 D8 1 0.35168 0.31848 -0.25647 -0.24685 -0.23677 D9 R16 D56 D3 D62 1 -0.23526 -0.21785 0.20574 0.17172 0.17066 RFO step: Lambda0=2.646584823D-03 Lambda=-3.70399270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05472950 RMS(Int)= 0.03637316 Iteration 2 RMS(Cart)= 0.04629463 RMS(Int)= 0.00383112 Iteration 3 RMS(Cart)= 0.00272486 RMS(Int)= 0.00340996 Iteration 4 RMS(Cart)= 0.00000960 RMS(Int)= 0.00340995 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00340995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84777 -0.00053 0.00000 -0.00467 -0.00324 2.84453 R2 2.07266 -0.00011 0.00000 -0.00355 -0.00355 2.06911 R3 2.06927 -0.00038 0.00000 0.00040 0.00024 2.06951 R4 2.06835 -0.00019 0.00000 -0.00076 -0.00076 2.06759 R5 2.62500 0.00047 0.00000 -0.00020 -0.00070 2.62430 R6 2.71283 -0.00105 0.00000 -0.00415 -0.00239 2.71044 R7 2.63648 -0.00037 0.00000 0.00000 0.00058 2.63706 R8 2.05715 -0.00022 0.00000 -0.00010 -0.00010 2.05704 R9 2.63798 -0.00060 0.00000 -0.00126 -0.00017 2.63781 R10 2.04925 0.00003 0.00000 0.00011 0.00011 2.04936 R11 2.62390 0.00046 0.00000 0.00026 0.00079 2.62469 R12 2.05709 -0.00023 0.00000 -0.00005 -0.00005 2.05704 R13 2.71425 -0.00160 0.00000 -0.00106 -0.00162 2.71263 R14 2.84698 -0.00085 0.00000 -0.00039 -0.00039 2.84659 R15 2.44050 0.00179 0.00000 -0.00011 0.00127 2.44176 R16 4.37286 0.00353 0.00000 0.02186 0.02241 4.39527 R17 4.33970 -0.00069 0.00000 0.00561 0.00542 4.34512 R18 4.39061 0.00106 0.00000 0.08250 0.07837 4.46898 R19 4.53971 0.00099 0.00000 -0.01547 -0.01222 4.52749 R20 2.06726 0.00014 0.00000 0.00224 0.00224 2.06951 R21 2.07029 0.00014 0.00000 -0.00155 -0.00155 2.06874 R22 2.06728 -0.00013 0.00000 0.00002 0.00002 2.06730 R23 4.47601 0.00044 0.00000 0.10780 0.10558 4.58159 R24 2.84065 -0.00102 0.00000 -0.00070 -0.00121 2.83944 R25 2.02872 0.00027 0.00000 0.00205 0.00105 2.02977 R26 2.02911 -0.00008 0.00000 -0.00112 0.00020 2.02932 R27 4.38558 -0.00281 0.00000 -0.00314 -0.00314 4.38244 R28 2.89570 -0.00129 0.00000 -0.00215 -0.00215 2.89355 R29 2.07009 -0.00046 0.00000 0.00061 -0.00021 2.06988 R30 2.06393 0.00016 0.00000 0.00098 0.00098 2.06491 R31 2.06726 -0.00003 0.00000 0.00003 0.00003 2.06730 R32 2.06162 0.00035 0.00000 -0.00011 -0.00011 2.06152 R33 2.06608 -0.00027 0.00000 0.00031 0.00031 2.06639 A1 1.93519 0.00038 0.00000 -0.00616 -0.00318 1.93201 A2 1.97107 -0.00076 0.00000 -0.00202 -0.02170 1.94937 A3 1.93654 -0.00002 0.00000 0.00066 0.00671 1.94325 A4 1.84186 0.00006 0.00000 -0.00337 0.00322 1.84508 A5 1.89128 -0.00037 0.00000 0.01485 0.01362 1.90490 A6 1.88368 0.00073 0.00000 -0.00331 0.00221 1.88589 A7 2.11539 -0.00036 0.00000 0.00595 0.01101 2.12641 A8 2.06536 0.00027 0.00000 -0.00658 -0.01220 2.05316 A9 2.09999 0.00013 0.00000 0.00233 0.00269 2.10269 A10 2.12600 -0.00024 0.00000 -0.00155 -0.00262 2.12338 A11 2.07382 0.00020 0.00000 0.00071 0.00124 2.07506 A12 2.08336 0.00004 0.00000 0.00084 0.00138 2.08474 A13 2.06951 -0.00018 0.00000 -0.00023 0.00035 2.06986 A14 2.10634 0.00015 0.00000 0.00056 0.00026 2.10661 A15 2.10731 0.00002 0.00000 -0.00030 -0.00060 2.10672 A16 2.12463 0.00008 0.00000 0.00023 0.00071 2.12534 A17 2.08446 -0.00014 0.00000 -0.00019 -0.00044 2.08402 A18 2.07409 0.00006 0.00000 -0.00003 -0.00028 2.07381 A19 2.10116 -0.00001 0.00000 -0.00003 -0.00122 2.09994 A20 2.12186 -0.00070 0.00000 0.00007 0.00061 2.12247 A21 2.05922 0.00072 0.00000 0.00013 0.00075 2.05997 A22 2.04507 0.00023 0.00000 -0.00073 0.00009 2.04516 A23 2.11492 0.00007 0.00000 0.00422 -0.00125 2.11367 A24 2.12269 -0.00028 0.00000 -0.00359 0.00102 2.12371 A25 2.02802 0.00063 0.00000 0.00497 0.00914 2.03717 A26 1.74784 0.00041 0.00000 0.01170 0.01280 1.76064 A27 1.78063 0.00119 0.00000 0.00240 0.00735 1.78798 A28 0.94586 -0.00088 0.00000 -0.00209 -0.00226 0.94360 A29 1.28268 -0.00092 0.00000 -0.00775 -0.00629 1.27638 A30 1.15813 -0.00116 0.00000 -0.00140 -0.00187 1.15627 A31 0.78976 -0.00019 0.00000 -0.00319 -0.00457 0.78519 A32 1.95035 -0.00021 0.00000 0.00279 0.00279 1.95314 A33 1.93565 0.00056 0.00000 -0.00368 -0.00367 1.93197 A34 1.94168 -0.00022 0.00000 0.00009 0.00009 1.94177 A35 1.84093 0.00024 0.00000 0.00183 0.00183 1.84276 A36 1.89027 0.00019 0.00000 -0.00456 -0.00456 1.88571 A37 1.90142 -0.00055 0.00000 0.00364 0.00364 1.90506 A38 2.26579 0.00166 0.00000 -0.01809 -0.04492 2.22087 A39 1.58922 -0.00026 0.00000 -0.00435 -0.00478 1.58445 A40 2.89031 -0.00084 0.00000 0.00236 0.00399 2.89430 A41 2.10729 -0.00024 0.00000 -0.00543 -0.00046 2.10683 A42 2.08323 -0.00060 0.00000 0.00151 0.00085 2.08409 A43 1.80155 0.00108 0.00000 0.00347 0.00196 1.80351 A44 2.02180 -0.00015 0.00000 0.00761 0.00285 2.02465 A45 1.63548 0.00047 0.00000 -0.01957 -0.01784 1.61764 A46 1.62151 0.00094 0.00000 0.00748 0.00780 1.62931 A47 1.98433 0.00082 0.00000 0.00081 0.00111 1.98545 A48 1.86368 -0.00063 0.00000 0.00331 0.00369 1.86737 A49 1.89512 0.00020 0.00000 0.00031 -0.00006 1.89506 A50 1.90833 -0.00015 0.00000 0.00041 -0.00026 1.90807 A51 1.92369 -0.00015 0.00000 -0.00106 -0.00100 1.92269 A52 1.88544 -0.00015 0.00000 -0.00394 -0.00363 1.88181 A53 1.93772 -0.00070 0.00000 -0.00061 -0.00061 1.93711 A54 1.92885 0.00112 0.00000 0.00032 0.00032 1.92918 A55 1.92713 -0.00008 0.00000 0.00009 0.00009 1.92721 A56 1.89053 -0.00027 0.00000 0.00207 0.00207 1.89259 A57 1.87901 0.00040 0.00000 -0.00041 -0.00041 1.87860 A58 1.89925 -0.00050 0.00000 -0.00146 -0.00146 1.89779 A59 1.82572 0.00163 0.00000 0.00131 0.00122 1.82693 A60 1.23581 -0.00068 0.00000 0.04556 0.03784 1.27366 A61 2.46956 0.00055 0.00000 0.06282 0.05208 2.52164 A62 3.03052 -0.00051 0.00000 0.00395 0.00650 3.03702 A63 3.32037 -0.00051 0.00000 0.00286 -0.00091 3.31947 D1 1.88512 0.00037 0.00000 0.25718 0.26155 2.14667 D2 -1.18162 -0.00009 0.00000 0.23120 0.23292 -0.94869 D3 -2.33508 0.00021 0.00000 0.24735 0.24947 -2.08561 D4 0.88136 -0.00026 0.00000 0.22137 0.22084 1.10220 D5 -0.21751 0.00059 0.00000 0.24211 0.24192 0.02440 D6 2.99894 0.00013 0.00000 0.21613 0.21329 -3.07096 D7 -0.18553 -0.00014 0.00000 -0.41025 -0.40732 -0.59285 D8 1.93120 -0.00008 0.00000 -0.42124 -0.42152 1.50968 D9 -2.33277 -0.00013 0.00000 -0.40738 -0.40318 -2.73594 D10 -3.06547 -0.00052 0.00000 -0.02792 -0.03156 -3.09703 D11 0.07285 -0.00045 0.00000 -0.02931 -0.03179 0.04106 D12 -0.00021 -0.00004 0.00000 -0.00180 -0.00275 -0.00296 D13 3.13811 0.00003 0.00000 -0.00319 -0.00297 3.13514 D14 3.06738 0.00044 0.00000 0.02739 0.03176 3.09914 D15 -0.04080 -0.00011 0.00000 0.03099 0.03621 -0.00459 D16 -0.00004 -0.00000 0.00000 0.00148 0.00315 0.00311 D17 -3.10822 -0.00055 0.00000 0.00507 0.00761 -3.10061 D18 0.00237 0.00010 0.00000 0.00009 -0.00025 0.00212 D19 -3.13246 -0.00000 0.00000 -0.00372 -0.00328 -3.13574 D20 -3.13593 0.00002 0.00000 0.00149 -0.00002 -3.13596 D21 0.01242 -0.00007 0.00000 -0.00232 -0.00305 0.00936 D22 -0.00440 -0.00012 0.00000 0.00196 0.00280 -0.00160 D23 3.13865 -0.00007 0.00000 -0.00333 -0.00291 3.13574 D24 3.13043 -0.00002 0.00000 0.00577 0.00583 3.13626 D25 -0.00970 0.00003 0.00000 0.00048 0.00012 -0.00958 D26 0.00422 0.00008 0.00000 -0.00224 -0.00230 0.00192 D27 3.09814 0.00039 0.00000 0.00218 0.00145 3.09959 D28 -3.13882 0.00003 0.00000 0.00301 0.00338 -3.13544 D29 -0.04490 0.00034 0.00000 0.00744 0.00713 -0.03778 D30 -0.00192 -0.00002 0.00000 0.00049 -0.00069 -0.00260 D31 3.10610 0.00054 0.00000 -0.00296 -0.00521 3.10089 D32 -3.09751 -0.00028 0.00000 -0.00377 -0.00430 -3.10182 D33 0.01050 0.00028 0.00000 -0.00723 -0.00883 0.00167 D34 2.21700 -0.00051 0.00000 -0.13274 -0.13239 2.08461 D35 -2.01749 0.00003 0.00000 -0.13106 -0.13071 -2.14820 D36 0.10178 -0.00045 0.00000 -0.12890 -0.12855 -0.02677 D37 -0.97117 -0.00022 0.00000 -0.12842 -0.12877 -1.09994 D38 1.07753 0.00031 0.00000 -0.12674 -0.12709 0.95044 D39 -3.08638 -0.00016 0.00000 -0.12458 -0.12493 3.07187 D40 -1.56296 0.00042 0.00000 -0.02373 -0.02005 -1.58302 D41 -1.16747 0.00009 0.00000 -0.02437 -0.02292 -1.19039 D42 -1.97245 0.00018 0.00000 -0.02265 -0.02016 -1.99261 D43 1.61354 -0.00016 0.00000 -0.02004 -0.01538 1.59817 D44 2.00903 -0.00050 0.00000 -0.02068 -0.01824 1.99079 D45 1.20405 -0.00040 0.00000 -0.01896 -0.01548 1.18858 D46 3.11889 -0.00087 0.00000 0.00252 -0.00010 3.11879 D47 0.10567 -0.00051 0.00000 -0.04215 -0.04255 0.06312 D48 -0.16324 -0.00019 0.00000 -0.00225 -0.00260 -0.16583 D49 3.10673 0.00018 0.00000 -0.04691 -0.04505 3.06168 D50 0.23251 0.00034 0.00000 0.00320 0.00375 0.23626 D51 -0.13163 0.00042 0.00000 0.00437 0.00715 -0.12448 D52 0.70250 0.00051 0.00000 0.00339 0.00419 0.70669 D53 1.22463 -0.00100 0.00000 -0.08508 -0.08812 1.13652 D54 -2.09574 -0.00049 0.00000 -0.08795 -0.08721 -2.18295 D55 2.91631 0.00027 0.00000 -0.09331 -0.09059 2.82573 D56 -0.69310 0.00027 0.00000 0.35847 0.35298 -0.34012 D57 -1.25672 -0.00023 0.00000 0.47370 0.47153 -0.78519 D58 -1.81330 0.00024 0.00000 0.00096 0.00210 -1.81120 D59 0.29275 0.00011 0.00000 0.00426 0.00501 0.29776 D60 2.32183 -0.00028 0.00000 0.00154 0.00267 2.32450 D61 -0.49392 -0.00117 0.00000 0.03619 0.03386 -0.46006 D62 1.61214 -0.00129 0.00000 0.03949 0.03677 1.64891 D63 -2.64197 -0.00169 0.00000 0.03677 0.03443 -2.60755 D64 3.05950 0.00162 0.00000 0.02420 0.02411 3.08360 D65 -1.11763 0.00150 0.00000 0.02750 0.02702 -1.09061 D66 0.91144 0.00110 0.00000 0.02478 0.02467 0.93612 D67 1.29558 0.00003 0.00000 0.01256 0.01321 1.30880 D68 -2.88154 -0.00009 0.00000 0.01586 0.01612 -2.86542 D69 -0.85247 -0.00049 0.00000 0.01314 0.01378 -0.83869 D70 -0.90985 0.00107 0.00000 -0.11352 -0.11847 -1.02833 D71 1.83369 -0.00173 0.00000 -0.10317 -0.10946 1.72423 D72 -2.79077 -0.00046 0.00000 -0.10363 -0.10926 -2.90003 D73 -3.04162 -0.00062 0.00000 -0.06014 -0.06000 -3.10162 D74 -0.94337 -0.00067 0.00000 -0.05774 -0.05759 -1.00096 D75 1.15888 -0.00061 0.00000 -0.05929 -0.05915 1.09973 D76 1.16078 -0.00025 0.00000 -0.06516 -0.06523 1.09555 D77 -3.02415 -0.00030 0.00000 -0.06275 -0.06282 -3.08697 D78 -0.92190 -0.00024 0.00000 -0.06431 -0.06438 -0.98628 D79 -0.90929 0.00012 0.00000 -0.05996 -0.06003 -0.96932 D80 1.18896 0.00007 0.00000 -0.05755 -0.05763 1.13134 D81 -2.99197 0.00012 0.00000 -0.05911 -0.05918 -3.05116 D82 -0.30517 -0.00056 0.00000 -0.00575 -0.00660 -0.31178 D83 1.84878 -0.00004 0.00000 -0.00247 -0.00311 1.84567 D84 -2.34068 -0.00040 0.00000 -0.00584 -0.00661 -2.34729 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.441659 0.001800 NO RMS Displacement 0.074804 0.001200 NO Predicted change in Energy=-4.559605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014692 0.038919 0.020250 2 6 0 0.020437 0.030486 1.525077 3 6 0 1.215827 -0.026882 2.229561 4 6 0 1.242373 -0.087388 3.623466 5 6 0 0.029944 -0.092237 4.315160 6 6 0 -1.189879 -0.036816 3.653287 7 6 0 -1.234343 0.025406 2.219863 8 8 0 -2.354244 0.033061 1.575386 9 6 0 -2.496731 -0.096032 4.400096 10 1 0 -3.098479 0.805329 4.242701 11 1 0 -3.111415 -0.926766 4.038878 12 1 0 -2.333957 -0.211225 5.475736 13 1 0 0.035115 -0.144667 5.402421 14 1 0 2.185098 -0.126271 4.158113 15 1 0 2.153066 -0.027667 1.675934 16 1 0 -0.619671 -0.791915 -0.357353 17 1 0 -0.484436 0.948584 -0.368561 18 1 0 0.992370 -0.029688 -0.401911 19 6 0 -3.270657 2.116296 1.095779 20 6 0 -4.421212 1.468058 0.379037 21 6 0 -4.318870 1.543695 -1.146868 22 1 0 -5.196765 1.095249 -1.621165 23 1 0 -4.242178 2.581488 -1.474255 24 1 0 -3.438148 0.998743 -1.497673 25 1 0 -4.440850 0.417794 0.689376 26 1 0 -5.349586 1.934263 0.717819 27 1 0 -2.308126 2.198625 0.626241 28 1 0 -3.276716 2.163130 2.168608 29 35 0 -3.701369 4.382665 0.858645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505260 0.000000 3 C 2.529735 1.388721 0.000000 4 C 3.818289 2.431103 1.395471 0.000000 5 C 4.297144 2.792797 2.400065 1.395868 0.000000 6 C 3.819130 2.449219 2.795445 2.432961 1.388926 7 C 2.515160 1.434303 2.450747 2.849026 2.450006 8 O 2.809268 2.375215 3.630006 4.140627 3.634063 9 C 5.036048 3.823333 4.301057 3.818917 2.528105 10 H 5.284527 4.208741 4.833068 4.474751 3.255442 11 H 5.164456 4.128441 4.775818 4.453380 3.262041 12 H 5.933287 4.605356 4.813793 4.029438 2.636118 13 H 5.385532 3.881327 3.387477 2.150682 1.088537 14 H 4.689166 3.412215 2.160713 1.084477 2.161137 15 H 2.728534 2.138749 1.088540 2.150769 3.387821 16 H 1.094928 2.151656 3.262890 4.450898 4.769060 17 H 1.095137 2.164177 3.254637 4.471173 4.825467 18 H 1.094121 2.159064 2.640944 4.033546 4.814658 19 C 4.009185 3.919974 5.099726 5.622532 5.112338 20 C 4.646352 4.807106 6.118455 6.709838 6.143320 21 C 4.706641 5.315889 6.670821 7.506261 7.170928 22 H 5.537505 6.184800 7.563636 8.388521 7.998035 23 H 5.154594 5.802886 7.093071 7.949211 7.675751 24 H 3.865929 4.694288 6.050095 7.022323 6.856159 25 H 4.492455 4.555379 5.879446 6.415848 5.778792 26 H 5.704387 5.754405 7.016844 7.482232 6.781365 27 H 3.208020 3.306196 4.465619 5.178345 4.931809 28 H 4.446180 3.979136 4.998280 5.253914 4.541846 29 Br 5.758700 5.765191 6.745541 7.215691 6.774580 6 7 8 9 10 6 C 0.000000 7 C 1.435462 0.000000 8 O 2.382918 1.292125 0.000000 9 C 1.506351 2.522258 2.831246 0.000000 10 H 2.167804 2.859223 2.874866 1.095137 0.000000 11 H 2.152439 2.781878 2.750157 1.094730 1.744094 12 H 2.158855 3.444685 3.908045 1.093969 1.771511 13 H 2.138157 3.430616 4.515177 2.723466 3.473738 14 H 3.413697 3.933497 5.225083 4.688177 5.365745 15 H 3.883978 3.431212 4.508840 5.389466 5.904312 16 H 4.120746 2.772703 2.724850 5.161485 5.464081 17 H 4.200467 2.848606 2.848385 5.280212 5.302592 18 H 4.605094 3.440201 3.887604 5.936118 6.245376 19 C 3.937814 3.127612 2.325877 4.051156 3.413415 20 C 4.840131 3.952976 2.786185 4.724290 4.137238 21 C 5.943912 4.811901 3.681364 6.064462 5.575123 22 H 6.719862 5.621285 4.407506 6.705588 6.234725 23 H 6.516420 5.406212 4.399896 6.687578 6.094783 24 H 5.714847 4.429923 3.398688 6.071941 5.753666 25 H 4.422696 3.574639 2.299338 4.220551 3.818149 26 H 5.459422 4.778609 3.649941 5.081343 4.332064 27 H 3.925644 2.900952 2.364883 4.420747 3.955341 28 H 3.376229 2.956988 2.395843 3.269821 2.485408 29 Br 5.800812 5.188915 4.609503 5.835388 4.961113 11 12 13 14 15 11 H 0.000000 12 H 1.783537 0.000000 13 H 3.517326 2.371140 0.000000 14 H 5.357991 4.707994 2.484164 0.000000 15 H 5.840089 5.882649 4.287903 2.484343 0.000000 16 H 5.055078 6.107447 5.832896 5.357168 3.522273 17 H 5.462918 6.238725 5.896556 5.364000 3.476988 18 H 6.112807 6.756045 5.883862 4.714419 2.380055 19 C 4.236439 5.047652 5.881093 6.646222 5.860881 20 C 4.565652 5.757862 6.906093 7.776030 6.865877 21 C 5.869675 7.132918 8.043690 8.557641 7.233488 22 H 6.361864 7.763283 8.845379 9.454315 8.133377 23 H 6.631825 7.729355 8.544930 8.964675 7.591477 24 H 5.870922 7.163218 7.809113 8.054469 6.510528 25 H 3.846348 5.267248 6.524064 7.498755 6.682174 26 H 4.921822 6.027846 7.433873 8.535391 7.813895 27 H 4.696747 5.415316 5.813234 6.169953 5.095141 28 H 3.615617 4.178930 5.172205 6.247472 5.875785 29 Br 6.217072 6.655161 7.423204 8.115879 7.375188 16 17 18 19 20 16 H 0.000000 17 H 1.745781 0.000000 18 H 1.783719 1.771746 0.000000 19 C 4.194879 3.357211 5.002171 0.000000 20 C 4.483465 4.040664 5.670978 1.502567 0.000000 21 C 4.445501 3.957626 5.589255 2.540883 1.531203 22 H 5.109637 4.878173 6.407609 3.483420 2.177448 23 H 5.074433 4.243767 5.947155 2.786634 2.169440 24 H 3.528540 3.162566 4.678446 2.828952 2.169956 25 H 4.142516 4.129670 5.559768 2.102242 1.095331 26 H 5.564184 5.081483 6.732853 2.120834 1.092703 27 H 3.572347 2.424475 4.112875 1.074109 2.249438 28 H 4.708785 3.963480 5.444365 1.073869 2.235076 29 Br 6.144248 4.862880 6.564224 2.319089 3.040252 21 22 23 24 25 21 C 0.000000 22 H 1.093966 0.000000 23 H 1.090907 1.772492 0.000000 24 H 1.093484 1.765587 1.775414 0.000000 25 H 2.157389 2.523679 3.066324 2.475095 0.000000 26 H 2.166097 2.489608 2.539772 3.072002 1.768132 27 H 2.759700 3.822631 2.880837 2.688434 2.779183 28 H 3.530180 4.380564 3.791780 3.850126 2.567009 29 Br 3.530317 4.380956 2.996520 4.131882 4.036792 26 27 28 29 26 H 0.000000 27 H 3.054301 0.000000 28 H 2.540465 1.821627 0.000000 29 Br 2.954847 2.600994 2.612024 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 -1.670977 2.452453 -0.702452 2 6 0 -2.335823 1.111474 -0.542569 3 6 0 -3.453464 0.754757 -1.285655 4 6 0 -4.098333 -0.468378 -1.097445 5 6 0 -3.599016 -1.345440 -0.133136 6 6 0 -2.484597 -1.031439 0.634062 7 6 0 -1.810191 0.222724 0.452951 8 8 0 -0.798521 0.560708 1.182251 9 6 0 -1.980688 -1.957154 1.710268 10 1 0 -0.955815 -2.290429 1.515619 11 1 0 -1.944455 -1.443692 2.676434 12 1 0 -2.614454 -2.844426 1.798910 13 1 0 -4.095109 -2.300785 0.028481 14 1 0 -4.966911 -0.733341 -1.690284 15 1 0 -3.834278 1.451496 -2.030273 16 1 0 -1.634238 2.982734 0.254795 17 1 0 -0.629570 2.351899 -1.026002 18 1 0 -2.195599 3.072035 -1.435930 19 6 0 1.308163 -0.004718 0.374860 20 6 0 1.960272 0.644010 1.562974 21 6 0 2.585934 2.007277 1.255352 22 1 0 3.081677 2.419302 2.139227 23 1 0 3.323222 1.918365 0.456240 24 1 0 1.816033 2.719187 0.945279 25 1 0 1.184986 0.765157 2.327177 26 1 0 2.717250 -0.036929 1.959592 27 1 0 0.927181 0.589887 -0.434466 28 1 0 0.887623 -0.987677 0.475508 29 35 0 3.108370 -0.755196 -0.879817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8410522 0.2476444 0.2367498 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 1041.1126494891 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.07D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.005448 -0.000968 -0.001729 Ang= 0.66 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. SCF Done: E(RB3LYP) = -3078.38926884 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0017 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 0.000396821 0.000870391 0.000394815 2 6 -0.001211629 -0.000901896 -0.000143720 3 6 0.000440586 0.000436207 0.000044731 4 6 -0.000276311 0.000817858 0.000134905 5 6 0.000550025 0.000264809 0.000276946 6 6 -0.001320425 -0.000386802 -0.001493317 7 6 0.002845036 -0.003803050 0.001296043 8 8 0.000163853 -0.002194219 0.001562097 9 6 0.000623265 0.000739305 -0.000714939 10 1 0.000140873 0.000248190 0.000165472 11 1 -0.000056792 -0.000307328 0.000542870 12 1 0.000005097 -0.000323866 -0.000169859 13 1 0.000095067 -0.000139945 -0.000212686 14 1 -0.000014463 -0.000079929 0.000031970 15 1 -0.000152464 -0.000187313 0.000163613 16 1 0.000452560 0.000002463 -0.000246313 17 1 0.000279239 -0.000042326 -0.000343795 18 1 -0.000121956 -0.000271362 0.000151165 19 6 -0.005563714 0.013898309 -0.002931417 20 6 0.001084993 -0.001012210 -0.001949974 21 6 0.000434627 -0.000805343 0.001364709 22 1 -0.000153494 0.000097817 0.000321727 23 1 -0.000177523 0.000245909 -0.000915975 24 1 0.000014422 0.000597426 0.000240469 25 1 0.001505384 0.001792148 0.001501681 26 1 -0.000294244 -0.000816616 0.000204074 27 1 -0.000300930 -0.003489473 0.000134600 28 1 0.000133446 -0.002730950 -0.000119314 29 35 0.000478652 -0.002518205 0.000709424 ------------------------------------------------------------------- Cartesian Forces: Max 0.013898309 RMS 0.001922975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003428702 RMS 0.000642888 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 --- -0.00345 0.00053 0.00363 0.00671 0.00789 Eigenvalues --- 0.00916 0.01188 0.01496 0.01696 0.01852 Eigenvalues --- 0.02015 0.02160 0.02167 0.02175 0.02177 Eigenvalues --- 0.02271 0.02538 0.03187 0.03675 0.04158 Eigenvalues --- 0.04490 0.04947 0.05164 0.05469 0.05560 Eigenvalues --- 0.05613 0.07069 0.07075 0.07119 0.07205 Eigenvalues --- 0.08270 0.08472 0.11400 0.11650 0.11765 Eigenvalues --- 0.13383 0.14374 0.15915 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16042 0.16966 0.18962 0.21622 Eigenvalues --- 0.22098 0.23566 0.24833 0.24948 0.28950 Eigenvalues --- 0.29681 0.30215 0.31237 0.31700 0.31710 Eigenvalues --- 0.32335 0.32817 0.34288 0.34298 0.34324 Eigenvalues --- 0.34498 0.34558 0.34572 0.34576 0.34588 Eigenvalues --- 0.34636 0.35197 0.35202 0.35520 0.37250 Eigenvalues --- 0.39664 0.43788 0.44992 0.46639 0.46809 Eigenvalues --- 0.60259 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.50847 -0.37819 -0.25540 0.23807 0.23612 D66 D63 D64 D65 A46 1 -0.20730 0.20447 -0.17566 -0.17370 -0.15726 RFO step: Lambda0=4.311539593D-03 Lambda=-6.41976020D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.03192242 RMS(Int)= 0.00107746 Iteration 2 RMS(Cart)= 0.00105447 RMS(Int)= 0.00057527 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00057525 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00057525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84453 -0.00005 0.00000 0.00054 0.00030 2.84483 R2 2.06911 -0.00017 0.00000 -0.00037 -0.00037 2.06874 R3 2.06951 0.00049 0.00000 -0.00004 -0.00012 2.06939 R4 2.06759 -0.00015 0.00000 -0.00056 -0.00056 2.06703 R5 2.62430 0.00029 0.00000 0.00292 0.00293 2.62723 R6 2.71044 -0.00053 0.00000 -0.00773 -0.00802 2.70242 R7 2.63706 -0.00024 0.00000 -0.00187 -0.00189 2.63517 R8 2.05704 -0.00021 0.00000 -0.00116 -0.00116 2.05588 R9 2.63781 -0.00052 0.00000 -0.00201 -0.00203 2.63577 R10 2.04936 0.00001 0.00000 0.00010 0.00010 2.04946 R11 2.62469 0.00043 0.00000 0.00259 0.00259 2.62728 R12 2.05704 -0.00020 0.00000 -0.00114 -0.00114 2.05590 R13 2.71263 -0.00124 0.00000 -0.00877 -0.00875 2.70388 R14 2.84659 -0.00072 0.00000 -0.00105 -0.00105 2.84554 R15 2.44176 0.00160 0.00000 0.01653 0.01646 2.45822 R16 4.39527 0.00343 0.00000 -0.14522 -0.14432 4.25096 R17 4.34512 -0.00066 0.00000 0.04623 0.04543 4.39055 R18 4.46898 0.00062 0.00000 -0.03397 -0.03397 4.43501 R19 4.52749 0.00088 0.00000 -0.05016 -0.05129 4.47620 R20 2.06951 0.00010 0.00000 -0.00103 -0.00103 2.06848 R21 2.06874 0.00009 0.00000 -0.00035 -0.00035 2.06839 R22 2.06730 -0.00013 0.00000 -0.00024 -0.00024 2.06707 R23 4.58159 0.00079 0.00000 -0.03241 -0.03220 4.54940 R24 2.83944 -0.00103 0.00000 -0.01515 -0.01429 2.82515 R25 2.02977 0.00028 0.00000 -0.00443 -0.00380 2.02597 R26 2.02932 -0.00017 0.00000 -0.00385 -0.00328 2.02604 R27 4.38244 -0.00262 0.00000 0.20368 0.20368 4.58612 R28 2.89355 -0.00099 0.00000 -0.00595 -0.00595 2.88761 R29 2.06988 -0.00043 0.00000 -0.00147 -0.00112 2.06876 R30 2.06491 -0.00004 0.00000 -0.00001 -0.00001 2.06490 R31 2.06730 -0.00006 0.00000 -0.00008 -0.00008 2.06721 R32 2.06152 0.00050 0.00000 0.00084 0.00084 2.06236 R33 2.06639 -0.00036 0.00000 -0.00023 -0.00023 2.06616 A1 1.93201 0.00017 0.00000 0.00518 0.00536 1.93736 A2 1.94937 0.00033 0.00000 0.00293 0.00283 1.95220 A3 1.94325 -0.00025 0.00000 -0.00483 -0.00498 1.93827 A4 1.84508 -0.00020 0.00000 0.00364 0.00345 1.84852 A5 1.90490 -0.00025 0.00000 -0.00481 -0.00481 1.90008 A6 1.88589 0.00019 0.00000 -0.00199 -0.00177 1.88411 A7 2.12641 -0.00043 0.00000 -0.00777 -0.00778 2.11862 A8 2.05316 0.00051 0.00000 0.01265 0.01252 2.06568 A9 2.10269 -0.00006 0.00000 -0.00433 -0.00427 2.09842 A10 2.12338 -0.00007 0.00000 -0.00076 -0.00077 2.12261 A11 2.07506 0.00011 0.00000 0.00003 0.00003 2.07510 A12 2.08474 -0.00004 0.00000 0.00073 0.00073 2.08547 A13 2.06986 -0.00014 0.00000 0.00212 0.00208 2.07194 A14 2.10661 0.00011 0.00000 -0.00115 -0.00113 2.10547 A15 2.10672 0.00003 0.00000 -0.00096 -0.00094 2.10578 A16 2.12534 0.00006 0.00000 -0.00244 -0.00246 2.12288 A17 2.08402 -0.00013 0.00000 0.00133 0.00134 2.08536 A18 2.07381 0.00007 0.00000 0.00111 0.00112 2.07494 A19 2.09994 -0.00003 0.00000 -0.00227 -0.00226 2.09767 A20 2.12247 -0.00066 0.00000 -0.00519 -0.00521 2.11726 A21 2.05997 0.00069 0.00000 0.00780 0.00778 2.06775 A22 2.04516 0.00023 0.00000 0.00769 0.00769 2.05285 A23 2.11367 -0.00034 0.00000 -0.00102 -0.00096 2.11272 A24 2.12371 0.00013 0.00000 -0.00649 -0.00656 2.11715 A25 2.03717 0.00092 0.00000 -0.02334 -0.02346 2.01370 A26 1.76064 0.00092 0.00000 -0.02638 -0.02614 1.73450 A27 1.78798 0.00129 0.00000 -0.02665 -0.02664 1.76134 A28 0.94360 -0.00092 0.00000 0.00124 0.00073 0.94433 A29 1.27638 -0.00106 0.00000 0.00835 0.00756 1.28395 A30 1.15627 -0.00113 0.00000 0.00425 0.00367 1.15994 A31 0.78519 -0.00009 0.00000 0.01270 0.01228 0.79748 A32 1.95314 -0.00006 0.00000 0.00050 0.00050 1.95363 A33 1.93197 0.00051 0.00000 0.00401 0.00400 1.93597 A34 1.94177 -0.00026 0.00000 -0.00286 -0.00286 1.93891 A35 1.84276 0.00018 0.00000 0.00345 0.00344 1.84621 A36 1.88571 0.00008 0.00000 -0.00101 -0.00101 1.88470 A37 1.90506 -0.00045 0.00000 -0.00401 -0.00401 1.90105 A38 2.22087 0.00025 0.00000 -0.01905 -0.01894 2.20193 A39 1.58445 -0.00015 0.00000 0.04934 0.04944 1.63389 A40 2.89430 -0.00071 0.00000 -0.02659 -0.02700 2.86730 A41 2.10683 -0.00069 0.00000 0.01454 0.01033 2.11716 A42 2.08409 -0.00041 0.00000 0.01473 0.01105 2.09513 A43 1.80351 0.00086 0.00000 -0.02185 -0.02174 1.78178 A44 2.02465 0.00009 0.00000 0.02544 0.02224 2.04689 A45 1.61764 0.00091 0.00000 -0.05562 -0.05440 1.56324 A46 1.62931 0.00086 0.00000 -0.06321 -0.06329 1.56603 A47 1.98545 0.00060 0.00000 0.00844 0.00789 1.99334 A48 1.86737 -0.00077 0.00000 -0.01971 -0.01916 1.84821 A49 1.89506 0.00025 0.00000 0.00420 0.00419 1.89925 A50 1.90807 0.00009 0.00000 0.00823 0.00838 1.91644 A51 1.92269 -0.00015 0.00000 0.00555 0.00565 1.92834 A52 1.88181 -0.00008 0.00000 -0.00831 -0.00874 1.87306 A53 1.93711 -0.00064 0.00000 -0.00046 -0.00046 1.93664 A54 1.92918 0.00120 0.00000 -0.00069 -0.00069 1.92848 A55 1.92721 -0.00020 0.00000 0.00244 0.00244 1.92966 A56 1.89259 -0.00036 0.00000 0.00022 0.00022 1.89282 A57 1.87860 0.00043 0.00000 0.00149 0.00149 1.88009 A58 1.89779 -0.00046 0.00000 -0.00305 -0.00305 1.89474 A59 1.82693 0.00171 0.00000 -0.03362 -0.03357 1.79336 A60 1.27366 -0.00013 0.00000 0.02071 0.02055 1.29421 A61 2.52164 0.00126 0.00000 -0.03337 -0.03302 2.48863 A62 3.03702 -0.00014 0.00000 -0.01803 -0.01857 3.01845 A63 3.31947 -0.00033 0.00000 0.01293 0.01329 3.33276 D1 2.14667 -0.00005 0.00000 0.00069 0.00059 2.14726 D2 -0.94869 -0.00049 0.00000 -0.01277 -0.01298 -0.96167 D3 -2.08561 0.00002 0.00000 0.01042 0.01022 -2.07540 D4 1.10220 -0.00042 0.00000 -0.00303 -0.00335 1.09885 D5 0.02440 0.00031 0.00000 0.00654 0.00643 0.03084 D6 -3.07096 -0.00013 0.00000 -0.00691 -0.00713 -3.07810 D7 -0.59285 0.00001 0.00000 0.02561 0.02519 -0.56766 D8 1.50968 0.00028 0.00000 0.03581 0.03550 1.54518 D9 -2.73594 -0.00002 0.00000 0.03114 0.03083 -2.70511 D10 -3.09703 -0.00046 0.00000 -0.01189 -0.01183 -3.10886 D11 0.04106 -0.00042 0.00000 -0.01245 -0.01243 0.02863 D12 -0.00296 0.00000 0.00000 0.00237 0.00242 -0.00054 D13 3.13514 0.00005 0.00000 0.00181 0.00182 3.13696 D14 3.09914 0.00038 0.00000 0.01057 0.01066 3.10980 D15 -0.00459 -0.00030 0.00000 0.00536 0.00530 0.00071 D16 0.00311 -0.00004 0.00000 -0.00259 -0.00264 0.00047 D17 -3.10061 -0.00072 0.00000 -0.00780 -0.00800 -3.10861 D18 0.00212 0.00009 0.00000 -0.00128 -0.00129 0.00083 D19 -3.13574 -0.00002 0.00000 -0.00321 -0.00323 -3.13898 D20 -3.13596 0.00004 0.00000 -0.00071 -0.00069 -3.13665 D21 0.00936 -0.00007 0.00000 -0.00264 -0.00263 0.00674 D22 -0.00160 -0.00014 0.00000 0.00053 0.00050 -0.00110 D23 3.13574 -0.00003 0.00000 0.00072 0.00072 3.13646 D24 3.13626 -0.00003 0.00000 0.00246 0.00244 3.13871 D25 -0.00958 0.00008 0.00000 0.00265 0.00266 -0.00692 D26 0.00192 0.00011 0.00000 -0.00089 -0.00085 0.00107 D27 3.09959 0.00043 0.00000 0.00855 0.00857 3.10816 D28 -3.13544 -0.00000 0.00000 -0.00108 -0.00107 -3.13651 D29 -0.03778 0.00032 0.00000 0.00836 0.00835 -0.02943 D30 -0.00260 -0.00002 0.00000 0.00186 0.00187 -0.00073 D31 3.10089 0.00066 0.00000 0.00723 0.00738 3.10826 D32 -3.10182 -0.00030 0.00000 -0.00693 -0.00697 -3.10879 D33 0.00167 0.00038 0.00000 -0.00156 -0.00146 0.00021 D34 2.08461 -0.00040 0.00000 -0.00642 -0.00644 2.07817 D35 -2.14820 0.00012 0.00000 0.00082 0.00081 -2.14739 D36 -0.02677 -0.00027 0.00000 -0.00347 -0.00348 -0.03025 D37 -1.09994 -0.00010 0.00000 0.00257 0.00259 -1.09735 D38 0.95044 0.00042 0.00000 0.00981 0.00984 0.96027 D39 3.07187 0.00003 0.00000 0.00553 0.00554 3.07742 D40 -1.58302 0.00061 0.00000 -0.00336 -0.00316 -1.58618 D41 -1.19039 0.00057 0.00000 0.00090 0.00093 -1.18946 D42 -1.99261 0.00048 0.00000 -0.00749 -0.00731 -1.99991 D43 1.59817 -0.00011 0.00000 -0.00912 -0.00904 1.58912 D44 1.99079 -0.00015 0.00000 -0.00486 -0.00495 1.98584 D45 1.18858 -0.00023 0.00000 -0.01324 -0.01319 1.17539 D46 3.11879 -0.00057 0.00000 -0.00112 -0.00094 3.11785 D47 0.06312 -0.00043 0.00000 -0.04736 -0.04682 0.01630 D48 -0.16583 -0.00019 0.00000 -0.00608 -0.00599 -0.17183 D49 3.06168 -0.00005 0.00000 -0.05232 -0.05187 3.00981 D50 0.23626 0.00034 0.00000 0.00535 0.00501 0.24126 D51 -0.12448 0.00021 0.00000 0.00211 0.00200 -0.12248 D52 0.70669 0.00045 0.00000 0.01328 0.01296 0.71965 D53 1.13652 -0.00060 0.00000 0.00885 0.00891 1.14543 D54 -2.18295 -0.00027 0.00000 -0.00408 -0.00437 -2.18733 D55 2.82573 0.00031 0.00000 -0.00198 -0.00229 2.82344 D56 -0.34012 0.00040 0.00000 -0.02726 -0.02699 -0.36711 D57 -0.78519 -0.00021 0.00000 0.00117 0.00066 -0.78453 D58 -1.81120 0.00013 0.00000 0.01121 0.01087 -1.80034 D59 0.29776 0.00009 0.00000 0.01306 0.01286 0.31063 D60 2.32450 -0.00028 0.00000 -0.00487 -0.00517 2.31933 D61 -0.46006 -0.00139 0.00000 0.09741 0.09794 -0.36212 D62 1.64891 -0.00143 0.00000 0.09926 0.09994 1.74884 D63 -2.60755 -0.00180 0.00000 0.08133 0.08191 -2.52564 D64 3.08360 0.00146 0.00000 -0.06374 -0.06414 3.01947 D65 -1.09061 0.00141 0.00000 -0.06189 -0.06214 -1.15276 D66 0.93612 0.00104 0.00000 -0.07982 -0.08017 0.85594 D67 1.30880 0.00003 0.00000 0.02064 0.02137 1.33017 D68 -2.86542 -0.00001 0.00000 0.02249 0.02336 -2.84206 D69 -0.83869 -0.00038 0.00000 0.00456 0.00533 -0.83335 D70 -1.02833 0.00120 0.00000 -0.10344 -0.10380 -1.13213 D71 1.72423 -0.00165 0.00000 0.05023 0.05161 1.77584 D72 -2.90003 -0.00023 0.00000 -0.04551 -0.04578 -2.94581 D73 -3.10162 -0.00050 0.00000 -0.07245 -0.07227 3.10929 D74 -1.00096 -0.00058 0.00000 -0.07294 -0.07276 -1.07372 D75 1.09973 -0.00049 0.00000 -0.07561 -0.07543 1.02430 D76 1.09555 0.00003 0.00000 -0.05867 -0.05892 1.03663 D77 -3.08697 -0.00005 0.00000 -0.05915 -0.05941 3.13680 D78 -0.98628 0.00003 0.00000 -0.06183 -0.06208 -1.04836 D79 -0.96932 0.00015 0.00000 -0.05681 -0.05674 -1.02606 D80 1.13134 0.00007 0.00000 -0.05730 -0.05722 1.07412 D81 -3.05116 0.00015 0.00000 -0.05997 -0.05989 -3.11105 D82 -0.31178 -0.00054 0.00000 0.00342 0.00413 -0.30765 D83 1.84567 -0.00023 0.00000 0.00632 0.00672 1.85238 D84 -2.34729 -0.00039 0.00000 0.01281 0.01311 -2.33418 Item Value Threshold Converged? Maximum Force 0.003429 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.176483 0.001800 NO RMS Displacement 0.032554 0.001200 NO Predicted change in Energy= 1.875607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011383 0.021670 0.009561 2 6 0 0.008243 0.019444 1.514851 3 6 0 1.204055 -0.010093 2.223380 4 6 0 1.227179 -0.051142 3.617055 5 6 0 0.015203 -0.063529 4.307275 6 6 0 -1.204202 -0.034733 3.640083 7 6 0 -1.241239 0.007526 2.210357 8 8 0 -2.369458 -0.001999 1.562900 9 6 0 -2.508380 -0.091327 4.390644 10 1 0 -3.117096 0.802376 4.220650 11 1 0 -3.117747 -0.935281 4.052360 12 1 0 -2.339199 -0.184979 5.467260 13 1 0 0.018600 -0.100319 5.394581 14 1 0 2.169369 -0.071341 4.153778 15 1 0 2.141969 -0.004692 1.672135 16 1 0 -0.593912 -0.820981 -0.376491 17 1 0 -0.486539 0.923513 -0.390557 18 1 0 1.002671 -0.033685 -0.396742 19 6 0 -3.239444 2.022905 1.112145 20 6 0 -4.416481 1.459517 0.382612 21 6 0 -4.316946 1.559035 -1.138948 22 1 0 -5.187992 1.103256 -1.618750 23 1 0 -4.257973 2.603305 -1.450514 24 1 0 -3.426778 1.037178 -1.500484 25 1 0 -4.479901 0.408482 0.682208 26 1 0 -5.322627 1.954811 0.739778 27 1 0 -2.291640 2.148896 0.627184 28 1 0 -3.259197 2.104440 2.180993 29 35 0 -3.627249 4.411983 0.934343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505419 0.000000 3 C 2.525726 1.390270 0.000000 4 C 3.814886 2.431060 1.394472 0.000000 5 C 4.298641 2.793665 2.399759 1.394792 0.000000 6 C 3.821870 2.447360 2.794165 2.431546 1.390296 7 C 2.521160 1.430061 2.445392 2.841713 2.445560 8 O 2.823817 2.378283 3.634047 4.142194 3.636206 9 C 5.043971 3.823067 4.299512 3.815031 2.525113 10 H 5.290390 4.207383 4.829238 4.468282 3.250937 11 H 5.187434 4.137906 4.783212 4.455286 3.261949 12 H 5.936995 4.601500 4.807077 4.019978 2.627456 13 H 5.386485 3.881592 3.386733 2.150042 1.087933 14 H 4.683894 3.412132 2.159172 1.084528 2.159642 15 H 2.720620 2.139652 1.087926 2.149817 3.386821 16 H 1.094732 2.155477 3.263365 4.456169 4.783558 17 H 1.095074 2.166271 3.249983 4.466289 4.826554 18 H 1.093824 2.155434 2.627955 4.020109 4.806637 19 C 3.954872 3.837121 5.011248 5.525122 5.015455 20 C 4.648813 4.788941 6.094145 6.677920 6.112485 21 C 4.713856 5.302853 6.651982 7.479944 7.145738 22 H 5.533399 6.164005 7.540542 8.360665 7.971976 23 H 5.179786 5.802613 7.082449 7.925480 7.650109 24 H 3.869938 4.682670 6.033950 7.002355 6.840238 25 H 4.535387 4.581275 5.904047 6.433922 5.793951 26 H 5.699085 5.724033 6.975636 7.429841 6.730019 27 H 3.179013 3.257603 4.407829 5.114840 4.874363 28 H 4.427340 3.932825 4.938994 5.180384 4.465743 29 Br 5.762339 5.731334 6.675167 7.119123 6.683886 6 7 8 9 10 6 C 0.000000 7 C 1.430831 0.000000 8 O 2.381929 1.300834 0.000000 9 C 1.505797 2.523702 2.832563 0.000000 10 H 2.167250 2.862150 2.875694 1.094594 0.000000 11 H 2.154673 2.793411 2.761949 1.094542 1.745787 12 H 2.156239 3.442382 3.908762 1.093844 1.770318 13 H 2.139581 3.426092 4.516001 2.719117 3.467789 14 H 3.412653 3.926239 5.226702 4.683785 5.358597 15 H 3.882085 3.425774 4.512750 5.387350 5.899496 16 H 4.138057 2.792354 2.754004 5.188753 5.489577 17 H 4.204680 2.858908 2.866697 5.289387 5.310154 18 H 4.600679 3.440028 3.900315 5.937159 6.244340 19 C 3.842728 3.043131 2.249509 3.969003 3.341776 20 C 4.812758 3.940950 2.778382 4.702157 4.104970 21 C 5.921859 4.804685 3.678249 6.047395 5.544138 22 H 6.694844 5.607097 4.391881 6.687313 6.203043 23 H 6.496071 5.407469 4.408487 6.666426 6.058634 24 H 5.702129 4.427991 3.403254 6.068144 5.734319 25 H 4.435727 3.603462 2.323377 4.229562 3.812213 26 H 5.415855 4.755234 3.637010 5.043360 4.278896 27 H 3.876638 2.862733 2.346906 4.385111 3.925238 28 H 3.305754 2.910337 2.368704 3.204321 2.423998 29 Br 5.741556 5.169187 4.632532 5.785989 4.908089 11 12 13 14 15 11 H 0.000000 12 H 1.780739 0.000000 13 H 3.512177 2.360438 0.000000 14 H 5.358197 4.697375 2.483191 0.000000 15 H 5.847741 5.875061 4.286542 2.482689 0.000000 16 H 5.098778 6.131880 5.848059 5.359200 3.514007 17 H 5.487976 6.243006 5.896712 5.356730 3.467754 18 H 6.130679 6.751111 5.874713 4.697854 2.362010 19 C 4.172593 4.965100 5.784651 6.549249 5.777919 20 C 4.570428 5.733508 6.871889 7.742005 6.842517 21 C 5.882972 7.113019 8.014825 8.528972 7.215609 22 H 6.372051 7.745108 8.817256 9.425101 8.110845 23 H 6.641033 7.701416 8.511990 8.937144 7.583656 24 H 5.900862 7.157231 7.791435 8.032208 6.493223 25 H 3.875446 5.275559 6.534665 7.516304 6.708191 26 H 4.918061 5.985702 7.376954 8.478838 7.773618 27 H 4.682566 5.373599 5.755367 6.104664 5.038527 28 H 3.572384 4.109426 5.092353 6.172133 5.820650 29 Br 6.210865 6.583196 7.317568 8.004107 7.303097 16 17 18 19 20 16 H 0.000000 17 H 1.747852 0.000000 18 H 1.780259 1.770314 0.000000 19 C 4.159636 3.323442 4.949934 0.000000 20 C 4.515412 4.040982 5.674879 1.495005 0.000000 21 C 4.484061 3.954238 5.602317 2.538426 1.528056 22 H 5.133368 4.862553 6.411727 3.478560 2.174305 23 H 5.128801 4.262502 5.978171 2.818064 2.166501 24 H 3.569488 3.144815 4.688818 2.798676 2.168855 25 H 4.211097 4.166896 5.605198 2.080851 1.094739 26 H 5.595698 5.072375 6.727198 2.117297 1.092696 27 H 3.565083 2.407437 4.082226 1.072098 2.247222 28 H 4.711959 3.961703 5.420314 1.072135 2.233698 29 Br 6.188969 4.877381 6.555296 2.426870 3.105536 21 22 23 24 25 21 C 0.000000 22 H 1.093922 0.000000 23 H 1.091353 1.772960 0.000000 24 H 1.093363 1.766417 1.773735 0.000000 25 H 2.160309 2.505696 3.068387 2.503692 0.000000 26 H 2.167405 2.511161 2.520201 3.074910 1.761997 27 H 2.751186 3.811356 2.896512 2.655453 2.796525 28 H 3.526799 4.377290 3.799245 3.836718 2.571527 29 Br 3.593540 4.461152 3.058868 4.166279 4.101049 26 27 28 29 26 H 0.000000 27 H 3.039281 0.000000 28 H 2.521356 1.830973 0.000000 29 Br 2.991631 2.645706 2.648462 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 -1.680951 2.411567 -0.869442 2 6 0 -2.320582 1.073681 -0.610170 3 6 0 -3.413632 0.637991 -1.350620 4 6 0 -4.033786 -0.583307 -1.089099 5 6 0 -3.537925 -1.379086 -0.056480 6 6 0 -2.447132 -0.983544 0.709442 7 6 0 -1.802158 0.267241 0.450945 8 8 0 -0.803333 0.675511 1.177467 9 6 0 -1.944232 -1.828393 1.849945 10 1 0 -0.909962 -2.151304 1.694542 11 1 0 -1.941313 -1.260333 2.785532 12 1 0 -2.561267 -2.722235 1.979597 13 1 0 -4.015221 -2.332120 0.161495 14 1 0 -4.884114 -0.908707 -1.678385 15 1 0 -3.792912 1.270852 -2.150130 16 1 0 -1.674863 3.025768 0.036736 17 1 0 -0.633019 2.310796 -1.170891 18 1 0 -2.208632 2.952807 -1.660052 19 6 0 1.235192 0.080406 0.435475 20 6 0 1.948802 0.790562 1.540681 21 6 0 2.579157 2.119725 1.127243 22 1 0 3.057657 2.608280 1.981067 23 1 0 3.332223 1.961155 0.353422 24 1 0 1.817910 2.801016 0.737641 25 1 0 1.199320 0.962005 2.320000 26 1 0 2.705445 0.122045 1.958488 27 1 0 0.898378 0.604269 -0.437175 28 1 0 0.855684 -0.910185 0.590964 29 35 0 3.076710 -0.839408 -0.850003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8172079 0.2517233 0.2400285 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 1039.8743293191 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.08D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999336 0.036432 -0.000294 -0.001029 Ang= 4.18 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. SCF Done: E(RB3LYP) = -3078.38737806 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0017 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 0.000136816 0.000517268 0.000057732 2 6 0.000406134 -0.000380468 0.000154399 3 6 -0.000148262 0.000083442 -0.000092557 4 6 -0.000060642 0.000568505 0.000137607 5 6 0.000011960 0.000017597 -0.000274058 6 6 0.000005354 -0.000349682 0.000015737 7 6 -0.000724764 -0.002713334 -0.000686500 8 8 0.000519098 -0.000131502 0.001036713 9 6 0.000197205 0.000365753 -0.000341614 10 1 0.000046413 0.000206755 0.000067737 11 1 0.000019935 -0.000138871 0.000151989 12 1 0.000013190 -0.000181989 -0.000161640 13 1 0.000069110 -0.000073077 -0.000091074 14 1 -0.000036896 0.000020071 0.000011249 15 1 -0.000024974 -0.000084820 0.000101777 16 1 0.000087324 0.000119711 0.000092671 17 1 0.000155918 -0.000224661 -0.000040953 18 1 -0.000062894 -0.000148276 0.000050753 19 6 -0.002463113 0.010081083 -0.000869057 20 6 0.000298884 -0.001856881 -0.000072658 21 6 0.000392229 -0.000046935 0.000259842 22 1 -0.000130784 0.000089870 0.000241879 23 1 0.000007069 0.000095432 -0.000423259 24 1 -0.000115925 0.000122635 0.000200083 25 1 0.000643380 -0.000044953 0.000436064 26 1 -0.000009121 -0.000393005 -0.000132713 27 1 0.000487061 -0.001904717 0.000113604 28 1 0.000407651 -0.001799791 0.000169492 29 35 -0.000127358 -0.001815159 -0.000113247 ------------------------------------------------------------------- Cartesian Forces: Max 0.010081083 RMS 0.001248039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758166 RMS 0.000372408 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00547 0.00089 0.00237 0.00663 0.00786 Eigenvalues --- 0.00823 0.01192 0.01493 0.01638 0.01825 Eigenvalues --- 0.02014 0.02160 0.02169 0.02175 0.02182 Eigenvalues --- 0.02246 0.02436 0.03197 0.03626 0.04058 Eigenvalues --- 0.04316 0.04950 0.05084 0.05442 0.05549 Eigenvalues --- 0.05605 0.07062 0.07075 0.07103 0.07173 Eigenvalues --- 0.08267 0.08419 0.11381 0.11637 0.11720 Eigenvalues --- 0.13437 0.14382 0.15574 0.15997 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16034 0.16945 0.18829 0.21538 Eigenvalues --- 0.22098 0.23564 0.24812 0.24939 0.28878 Eigenvalues --- 0.29676 0.30218 0.31241 0.31705 0.31719 Eigenvalues --- 0.32343 0.32824 0.34287 0.34298 0.34323 Eigenvalues --- 0.34498 0.34555 0.34572 0.34575 0.34588 Eigenvalues --- 0.34636 0.35196 0.35202 0.35520 0.37235 Eigenvalues --- 0.39657 0.43788 0.44990 0.46639 0.46784 Eigenvalues --- 0.60046 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.51157 -0.39895 -0.28020 0.24241 0.23954 D63 D66 D64 D65 A46 1 0.22447 -0.20786 -0.19279 -0.18992 -0.15684 RFO step: Lambda0=2.202374046D-03 Lambda=-5.26570787D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.03621887 RMS(Int)= 0.00368724 Iteration 2 RMS(Cart)= 0.00480798 RMS(Int)= 0.00092206 Iteration 3 RMS(Cart)= 0.00002771 RMS(Int)= 0.00092182 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00092182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84483 -0.00025 0.00000 -0.00170 -0.00155 2.84328 R2 2.06874 -0.00017 0.00000 -0.00294 -0.00294 2.06580 R3 2.06939 0.00006 0.00000 0.00017 0.00034 2.06973 R4 2.06703 -0.00007 0.00000 -0.00069 -0.00069 2.06634 R5 2.62723 -0.00016 0.00000 -0.00030 -0.00041 2.62682 R6 2.70242 0.00010 0.00000 -0.00384 -0.00367 2.69875 R7 2.63517 -0.00017 0.00000 -0.00159 -0.00147 2.63370 R8 2.05588 -0.00007 0.00000 -0.00078 -0.00078 2.05510 R9 2.63577 -0.00032 0.00000 -0.00203 -0.00179 2.63398 R10 2.04946 -0.00003 0.00000 -0.00018 -0.00018 2.04928 R11 2.62728 -0.00012 0.00000 0.00027 0.00038 2.62766 R12 2.05590 -0.00009 0.00000 -0.00089 -0.00089 2.05501 R13 2.70388 -0.00032 0.00000 -0.00606 -0.00617 2.69771 R14 2.84554 -0.00039 0.00000 -0.00133 -0.00133 2.84422 R15 2.45822 -0.00065 0.00000 0.00815 0.00839 2.46661 R16 4.25096 0.00158 0.00000 -0.15656 -0.15605 4.09491 R17 4.39055 -0.00082 0.00000 0.00815 0.00769 4.39824 R18 4.43501 0.00062 0.00000 0.00087 -0.00068 4.43433 R19 4.47620 0.00058 0.00000 -0.05778 -0.05758 4.41862 R20 2.06848 0.00013 0.00000 0.00080 0.00080 2.06928 R21 2.06839 0.00005 0.00000 -0.00102 -0.00102 2.06737 R22 2.06707 -0.00014 0.00000 -0.00099 -0.00099 2.06608 R23 4.54940 0.00043 0.00000 0.00497 0.00475 4.55415 R24 2.82515 0.00033 0.00000 -0.00527 -0.00468 2.82047 R25 2.02597 0.00041 0.00000 -0.00077 0.00005 2.02602 R26 2.02604 -0.00001 0.00000 -0.00177 -0.00139 2.02465 R27 4.58612 -0.00176 0.00000 0.20419 0.20419 4.79031 R28 2.88761 -0.00025 0.00000 -0.00304 -0.00304 2.88457 R29 2.06876 -0.00013 0.00000 -0.00172 -0.00156 2.06719 R30 2.06490 -0.00021 0.00000 -0.00198 -0.00198 2.06292 R31 2.06721 -0.00004 0.00000 -0.00021 -0.00021 2.06701 R32 2.06236 0.00021 0.00000 0.00049 0.00049 2.06285 R33 2.06616 -0.00022 0.00000 -0.00034 -0.00034 2.06582 A1 1.93736 -0.00015 0.00000 -0.00204 -0.00146 1.93591 A2 1.95220 0.00034 0.00000 -0.00890 -0.01325 1.93895 A3 1.93827 -0.00008 0.00000 0.00161 0.00302 1.94129 A4 1.84852 -0.00020 0.00000 0.00606 0.00780 1.85632 A5 1.90008 -0.00001 0.00000 0.00456 0.00428 1.90436 A6 1.88411 0.00010 0.00000 -0.00080 0.00011 1.88423 A7 2.11862 0.00005 0.00000 0.00291 0.00400 2.12262 A8 2.06568 -0.00022 0.00000 -0.00205 -0.00347 2.06221 A9 2.09842 0.00017 0.00000 -0.00024 -0.00011 2.09831 A10 2.12261 -0.00003 0.00000 -0.00194 -0.00220 2.12041 A11 2.07510 0.00009 0.00000 0.00153 0.00165 2.07675 A12 2.08547 -0.00006 0.00000 0.00043 0.00055 2.08603 A13 2.07194 -0.00012 0.00000 0.00117 0.00127 2.07320 A14 2.10547 0.00009 0.00000 -0.00035 -0.00041 2.10506 A15 2.10578 0.00003 0.00000 -0.00081 -0.00087 2.10491 A16 2.12288 0.00015 0.00000 -0.00039 -0.00031 2.12257 A17 2.08536 -0.00015 0.00000 -0.00018 -0.00023 2.08513 A18 2.07494 -0.00000 0.00000 0.00059 0.00054 2.07548 A19 2.09767 0.00011 0.00000 -0.00140 -0.00168 2.09599 A20 2.11726 -0.00003 0.00000 0.00006 0.00016 2.11742 A21 2.06775 -0.00008 0.00000 0.00167 0.00179 2.06955 A22 2.05285 -0.00028 0.00000 0.00279 0.00299 2.05584 A23 2.11272 0.00026 0.00000 0.00055 -0.00068 2.11203 A24 2.11715 0.00003 0.00000 -0.00334 -0.00232 2.11483 A25 2.01370 0.00079 0.00000 -0.00785 -0.00716 2.00654 A26 1.73450 0.00075 0.00000 -0.00764 -0.00632 1.72819 A27 1.76134 0.00081 0.00000 -0.01914 -0.01782 1.74352 A28 0.94433 0.00004 0.00000 0.01384 0.01381 0.95813 A29 1.28395 -0.00001 0.00000 0.01807 0.01724 1.30119 A30 1.15994 -0.00001 0.00000 0.01956 0.01883 1.17876 A31 0.79748 -0.00004 0.00000 0.00905 0.00837 0.80585 A32 1.95363 -0.00004 0.00000 0.00179 0.00179 1.95542 A33 1.93597 0.00010 0.00000 -0.00195 -0.00195 1.93402 A34 1.93891 -0.00011 0.00000 -0.00204 -0.00204 1.93687 A35 1.84621 0.00013 0.00000 0.00391 0.00391 1.85012 A36 1.88470 0.00007 0.00000 -0.00220 -0.00220 1.88250 A37 1.90105 -0.00014 0.00000 0.00075 0.00075 1.90180 A38 2.20193 0.00029 0.00000 -0.04819 -0.05212 2.14981 A39 1.63389 -0.00070 0.00000 0.03146 0.03096 1.66485 A40 2.86730 0.00080 0.00000 0.00144 0.00151 2.86881 A41 2.11716 -0.00026 0.00000 0.00913 0.00444 2.12160 A42 2.09513 -0.00007 0.00000 0.00978 0.00580 2.10094 A43 1.78178 -0.00010 0.00000 -0.03215 -0.03235 1.74942 A44 2.04689 -0.00005 0.00000 0.01577 0.01188 2.05877 A45 1.56324 0.00094 0.00000 -0.05646 -0.05581 1.50742 A46 1.56603 0.00081 0.00000 -0.05888 -0.05824 1.50779 A47 1.99334 -0.00006 0.00000 -0.00182 -0.00200 1.99134 A48 1.84821 0.00017 0.00000 -0.00268 -0.00203 1.84618 A49 1.89925 0.00006 0.00000 0.00050 0.00037 1.89962 A50 1.91644 -0.00010 0.00000 0.00394 0.00348 1.91992 A51 1.92834 0.00004 0.00000 0.00152 0.00166 1.93000 A52 1.87306 -0.00012 0.00000 -0.00166 -0.00165 1.87141 A53 1.93664 -0.00043 0.00000 -0.00347 -0.00347 1.93317 A54 1.92848 0.00064 0.00000 -0.00026 -0.00026 1.92822 A55 1.92966 -0.00021 0.00000 -0.00036 -0.00036 1.92930 A56 1.89282 -0.00012 0.00000 0.00180 0.00180 1.89462 A57 1.88009 0.00027 0.00000 0.00145 0.00145 1.88154 A58 1.89474 -0.00015 0.00000 0.00101 0.00101 1.89575 A59 1.79336 0.00045 0.00000 -0.04142 -0.04148 1.75188 A60 1.29421 -0.00030 0.00000 0.03552 0.03403 1.32823 A61 2.48863 0.00022 0.00000 -0.01948 -0.02219 2.46644 A62 3.01845 0.00074 0.00000 0.01043 0.01092 3.02937 A63 3.33276 -0.00039 0.00000 0.00840 0.00801 3.34077 D1 2.14726 0.00001 0.00000 0.11774 0.11890 2.26616 D2 -0.96167 -0.00019 0.00000 0.09605 0.09660 -0.86507 D3 -2.07540 -0.00012 0.00000 0.11824 0.11918 -1.95621 D4 1.09885 -0.00032 0.00000 0.09655 0.09689 1.19575 D5 0.03084 0.00018 0.00000 0.11224 0.11238 0.14322 D6 -3.07810 -0.00002 0.00000 0.09055 0.09009 -2.98801 D7 -0.56766 0.00009 0.00000 -0.16175 -0.16086 -0.72851 D8 1.54518 -0.00003 0.00000 -0.16548 -0.16530 1.37988 D9 -2.70511 -0.00009 0.00000 -0.15754 -0.15632 -2.86143 D10 -3.10886 -0.00021 0.00000 -0.02629 -0.02725 -3.13611 D11 0.02863 -0.00015 0.00000 -0.01981 -0.02042 0.00821 D12 -0.00054 -0.00001 0.00000 -0.00424 -0.00456 -0.00510 D13 3.13696 0.00005 0.00000 0.00225 0.00227 3.13923 D14 3.10980 0.00014 0.00000 0.01977 0.02084 3.13064 D15 0.00071 -0.00023 0.00000 0.01959 0.02103 0.02174 D16 0.00047 -0.00006 0.00000 -0.00172 -0.00121 -0.00074 D17 -3.10861 -0.00043 0.00000 -0.00190 -0.00102 -3.10964 D18 0.00083 0.00012 0.00000 0.00984 0.00978 0.01061 D19 -3.13898 0.00003 0.00000 0.00273 0.00287 -3.13611 D20 -3.13665 0.00007 0.00000 0.00332 0.00292 -3.13373 D21 0.00674 -0.00003 0.00000 -0.00379 -0.00399 0.00274 D22 -0.00110 -0.00017 0.00000 -0.00962 -0.00938 -0.01047 D23 3.13646 -0.00005 0.00000 -0.00289 -0.00280 3.13366 D24 3.13871 -0.00008 0.00000 -0.00251 -0.00247 3.13624 D25 -0.00692 0.00004 0.00000 0.00422 0.00411 -0.00281 D26 0.00107 0.00010 0.00000 0.00379 0.00374 0.00481 D27 3.10816 0.00027 0.00000 0.01500 0.01473 3.12289 D28 -3.13651 -0.00002 0.00000 -0.00289 -0.00280 -3.13931 D29 -0.02943 0.00015 0.00000 0.00831 0.00820 -0.02123 D30 -0.00073 0.00001 0.00000 0.00194 0.00161 0.00088 D31 3.10826 0.00039 0.00000 0.00220 0.00146 3.10973 D32 -3.10879 -0.00015 0.00000 -0.00892 -0.00905 -3.11784 D33 0.00021 0.00023 0.00000 -0.00866 -0.00921 -0.00900 D34 2.07817 -0.00022 0.00000 -0.05925 -0.05916 2.01901 D35 -2.14739 -0.00001 0.00000 -0.05447 -0.05437 -2.20177 D36 -0.03025 -0.00019 0.00000 -0.05624 -0.05614 -0.08639 D37 -1.09735 -0.00004 0.00000 -0.04829 -0.04839 -1.14574 D38 0.96027 0.00016 0.00000 -0.04351 -0.04361 0.91667 D39 3.07742 -0.00002 0.00000 -0.04528 -0.04537 3.03204 D40 -1.58618 0.00032 0.00000 -0.00384 -0.00302 -1.58920 D41 -1.18946 0.00039 0.00000 0.00210 0.00222 -1.18724 D42 -1.99991 0.00032 0.00000 -0.00544 -0.00480 -2.00471 D43 1.58912 -0.00006 0.00000 -0.00415 -0.00293 1.58619 D44 1.98584 0.00001 0.00000 0.00179 0.00231 1.98815 D45 1.17539 -0.00007 0.00000 -0.00574 -0.00471 1.17068 D46 3.11785 -0.00010 0.00000 0.01218 0.01213 3.12998 D47 0.01630 -0.00006 0.00000 -0.05480 -0.05487 -0.03857 D48 -0.17183 -0.00000 0.00000 -0.00010 -0.00002 -0.17185 D49 3.00981 0.00004 0.00000 -0.06708 -0.06702 2.94279 D50 0.24126 0.00009 0.00000 -0.00291 -0.00286 0.23840 D51 -0.12248 0.00003 0.00000 -0.00343 -0.00283 -0.12531 D52 0.71965 -0.00001 0.00000 0.00051 0.00076 0.72041 D53 1.14543 -0.00041 0.00000 -0.04074 -0.04229 1.10314 D54 -2.18733 -0.00001 0.00000 -0.04914 -0.05030 -2.23763 D55 2.82344 0.00000 0.00000 -0.05959 -0.06051 2.76293 D56 -0.36711 0.00020 0.00000 0.13820 0.13783 -0.22928 D57 -0.78453 0.00026 0.00000 0.24379 0.24129 -0.54324 D58 -1.80034 0.00003 0.00000 0.00204 0.00211 -1.79823 D59 0.31063 -0.00001 0.00000 0.00401 0.00385 0.31448 D60 2.31933 -0.00003 0.00000 0.00096 0.00108 2.32041 D61 -0.36212 -0.00095 0.00000 0.10668 0.10668 -0.25543 D62 1.74884 -0.00099 0.00000 0.10865 0.10842 1.85727 D63 -2.52564 -0.00101 0.00000 0.10560 0.10566 -2.41998 D64 3.01947 0.00093 0.00000 -0.06610 -0.06626 2.95320 D65 -1.15276 0.00089 0.00000 -0.06412 -0.06452 -1.21728 D66 0.85594 0.00087 0.00000 -0.06718 -0.06729 0.78865 D67 1.33017 0.00005 0.00000 0.02071 0.02058 1.35075 D68 -2.84206 0.00001 0.00000 0.02269 0.02232 -2.81974 D69 -0.83335 -0.00001 0.00000 0.01963 0.01955 -0.81381 D70 -1.13213 0.00091 0.00000 -0.17148 -0.17279 -1.30491 D71 1.77584 -0.00092 0.00000 -0.00404 -0.00464 1.77120 D72 -2.94581 0.00048 0.00000 -0.09960 -0.10069 -3.04650 D73 3.10929 0.00001 0.00000 -0.00607 -0.00588 3.10341 D74 -1.07372 -0.00001 0.00000 -0.00626 -0.00607 -1.07978 D75 1.02430 0.00009 0.00000 -0.00540 -0.00521 1.01909 D76 1.03663 -0.00011 0.00000 -0.00425 -0.00443 1.03219 D77 3.13680 -0.00012 0.00000 -0.00444 -0.00462 3.13218 D78 -1.04836 -0.00003 0.00000 -0.00358 -0.00377 -1.05213 D79 -1.02606 0.00007 0.00000 -0.00556 -0.00557 -1.03163 D80 1.07412 0.00006 0.00000 -0.00575 -0.00576 1.06836 D81 -3.11105 0.00016 0.00000 -0.00490 -0.00490 -3.11596 D82 -0.30765 -0.00022 0.00000 0.01193 0.01187 -0.29577 D83 1.85238 -0.00023 0.00000 0.01036 0.01021 1.86259 D84 -2.33418 -0.00031 0.00000 0.01344 0.01321 -2.32097 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.171321 0.001800 NO RMS Displacement 0.036811 0.001200 NO Predicted change in Energy= 9.977072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015395 0.039005 0.006197 2 6 0 0.006532 0.015213 1.510450 3 6 0 1.200694 -0.007747 2.221575 4 6 0 1.217861 -0.036270 3.614872 5 6 0 0.004627 -0.054619 4.300821 6 6 0 -1.212779 -0.032728 3.629308 7 6 0 -1.242637 0.003670 2.202520 8 8 0 -2.372914 -0.010859 1.549833 9 6 0 -2.518943 -0.076775 4.375838 10 1 0 -3.100801 0.840899 4.240285 11 1 0 -3.149859 -0.891120 4.007553 12 1 0 -2.352630 -0.213070 5.447805 13 1 0 0.005060 -0.084432 5.387874 14 1 0 2.157898 -0.048828 4.155395 15 1 0 2.140345 -0.000651 1.674133 16 1 0 -0.682930 -0.732404 -0.386685 17 1 0 -0.395880 0.995689 -0.367392 18 1 0 0.986069 -0.109937 -0.406768 19 6 0 -3.204630 1.942843 1.117521 20 6 0 -4.403531 1.427621 0.393070 21 6 0 -4.310788 1.542770 -1.126199 22 1 0 -5.198066 1.115609 -1.602326 23 1 0 -4.225772 2.589122 -1.425423 24 1 0 -3.437679 1.001015 -1.499338 25 1 0 -4.498032 0.377255 0.683663 26 1 0 -5.289476 1.946565 0.763875 27 1 0 -2.281393 2.136435 0.608006 28 1 0 -3.228167 2.071850 2.180864 29 35 0 -3.624879 4.438113 0.966319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504601 0.000000 3 C 2.527639 1.390054 0.000000 4 C 3.814332 2.428695 1.393695 0.000000 5 C 4.295691 2.791245 2.399174 1.393843 0.000000 6 C 3.816518 2.445113 2.794135 2.430686 1.390499 7 C 2.516189 1.428117 2.443432 2.837320 2.441707 8 O 2.818367 2.379915 3.636197 4.142306 3.636283 9 C 5.037353 3.820594 4.298990 3.813715 2.524783 10 H 5.300025 4.217733 4.826826 4.451001 3.232538 11 H 5.167286 4.125502 4.785120 4.467879 3.276663 12 H 5.927673 4.595707 4.803835 4.017376 2.626279 13 H 5.383131 3.878705 3.385391 2.148661 1.087462 14 H 4.684738 3.410016 2.158144 1.084431 2.158183 15 H 2.725949 2.140140 1.087514 2.149119 3.385807 16 H 1.093175 2.152536 3.297907 4.484425 4.785900 17 H 1.095254 2.156284 3.202918 4.418996 4.801642 18 H 1.093460 2.156590 2.639071 4.028988 4.809125 19 C 3.876965 3.765862 4.942734 5.450880 4.941922 20 C 4.618837 4.763622 6.067211 6.642517 6.074489 21 C 4.689779 5.284373 6.632355 7.452321 7.115265 22 H 5.532314 6.163448 7.538454 8.349258 7.955161 23 H 5.126393 5.758191 7.034974 7.869588 7.594440 24 H 3.860586 4.679019 6.031360 6.993222 6.826835 25 H 4.546142 4.594100 5.915140 6.436958 5.791743 26 H 5.659399 5.686405 6.933004 7.375992 6.673999 27 H 3.145812 3.247860 4.396141 5.099674 4.864513 28 H 4.379902 3.891336 4.892974 5.125204 4.412148 29 Br 5.770819 5.748502 6.680381 7.105426 6.669097 6 7 8 9 10 6 C 0.000000 7 C 1.427564 0.000000 8 O 2.381304 1.305273 0.000000 9 C 1.505096 2.521654 2.830543 0.000000 10 H 2.168212 2.882049 2.914419 1.095015 0.000000 11 H 2.152251 2.774218 2.723764 1.094005 1.748274 12 H 2.153768 3.436704 3.903266 1.093320 1.768818 13 H 2.139710 3.422132 4.515610 2.719350 3.437960 14 H 3.411523 3.921749 5.226725 4.682117 5.334110 15 H 3.881646 3.424000 4.514982 5.386462 5.896011 16 H 4.110777 2.749374 2.669602 5.146108 5.452543 17 H 4.206967 2.881935 2.932159 5.306205 5.345207 18 H 4.596825 3.433427 3.888556 5.929547 6.261125 19 C 3.765558 2.964293 2.166933 3.894311 3.313113 20 C 4.773547 3.910626 2.744217 4.655891 4.103950 21 C 5.890220 4.781500 3.651063 6.008831 5.545794 22 H 6.676165 5.599882 4.380242 6.658673 6.213701 23 H 6.442246 5.361495 4.364073 6.608699 6.035072 24 H 5.685227 4.417766 3.384532 6.043459 5.751729 25 H 4.431455 3.611660 2.327447 4.213680 3.849257 26 H 5.361694 4.713963 3.599385 4.981570 4.254200 27 H 3.869815 2.858352 2.346548 4.376218 3.942498 28 H 3.254078 2.867084 2.338233 3.152380 2.402639 29 Br 5.735691 5.183392 4.658460 5.764731 4.892183 11 12 13 14 15 11 H 0.000000 12 H 1.780352 0.000000 13 H 3.536883 2.361957 0.000000 14 H 5.376206 4.694908 2.480924 0.000000 15 H 5.850131 5.871332 4.284663 2.481792 0.000000 16 H 5.041851 6.090885 5.851387 5.400747 3.571178 17 H 5.503144 6.253518 5.869455 5.297962 3.404842 18 H 6.099375 6.740443 5.877151 4.710653 2.382110 19 C 4.048041 4.911744 5.713832 6.477048 5.714520 20 C 4.473561 5.696351 6.831548 7.706318 6.819339 21 C 5.798878 7.080599 7.981696 8.501313 7.200078 22 H 6.300227 7.717917 8.796335 9.413685 8.113784 23 H 6.541170 7.655208 8.453925 8.880065 7.539338 24 H 5.829997 7.135414 7.775881 8.024254 6.495275 25 H 3.804549 5.258164 6.528445 7.519034 6.722491 26 H 4.811639 5.935343 7.316996 8.423027 7.734498 27 H 4.634355 5.380418 5.745194 6.088239 5.025488 28 H 3.481683 4.081707 5.038673 6.116024 5.776933 29 Br 6.154305 6.582996 7.292463 7.983944 7.310364 16 17 18 19 20 16 H 0.000000 17 H 1.751878 0.000000 18 H 1.781411 1.770237 0.000000 19 C 3.972223 3.315290 4.909106 0.000000 20 C 4.372253 4.101967 5.661414 1.492530 0.000000 21 C 4.345647 4.025120 5.595150 2.533361 1.526446 22 H 5.027861 4.959883 6.416763 3.472127 2.170309 23 H 4.966210 4.280950 5.957001 2.815487 2.165087 24 H 3.439677 3.245593 4.690145 2.790932 2.167042 25 H 4.114850 4.279583 5.612643 2.076580 1.093911 26 H 5.451691 5.111871 6.706868 2.114631 1.091650 27 H 3.431433 2.409951 4.092953 1.072124 2.247684 28 H 4.575411 3.958988 5.405166 1.071399 2.234440 29 Br 6.100814 4.904641 6.620496 2.534924 3.161957 21 22 23 24 25 21 C 0.000000 22 H 1.093813 0.000000 23 H 1.091612 1.774230 0.000000 24 H 1.093184 1.767117 1.774440 0.000000 25 H 2.160806 2.502191 3.068342 2.505777 0.000000 26 H 2.166394 2.509532 2.517414 3.073329 1.759418 27 H 2.734657 3.799294 2.849626 2.658397 2.830888 28 H 3.519753 4.371204 3.777313 3.838550 2.593419 29 Br 3.637597 4.484628 3.082250 4.234164 4.163274 26 27 28 29 26 H 0.000000 27 H 3.018097 0.000000 28 H 2.504506 1.836963 0.000000 29 Br 3.003277 2.689063 2.689182 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 -1.681360 2.367054 -0.969142 2 6 0 -2.326212 1.045760 -0.649499 3 6 0 -3.410298 0.568956 -1.377280 4 6 0 -4.009677 -0.652367 -1.074790 5 6 0 -3.511052 -1.398908 -0.008559 6 6 0 -2.428699 -0.959571 0.745751 7 6 0 -1.802318 0.286428 0.440670 8 8 0 -0.807722 0.735781 1.156629 9 6 0 -1.910679 -1.759607 1.910616 10 1 0 -0.889996 -2.118205 1.741292 11 1 0 -1.868629 -1.146145 2.815460 12 1 0 -2.544649 -2.629882 2.100496 13 1 0 -3.975065 -2.349981 0.241892 14 1 0 -4.851658 -1.013065 -1.655269 15 1 0 -3.794409 1.164671 -2.202064 16 1 0 -1.577961 2.978801 -0.069084 17 1 0 -0.669676 2.226517 -1.364523 18 1 0 -2.260406 2.920415 -1.713555 19 6 0 1.158714 0.148879 0.460732 20 6 0 1.907734 0.876658 1.527012 21 6 0 2.542298 2.184394 1.060975 22 1 0 3.042798 2.690183 1.891700 23 1 0 3.277334 1.994021 0.276694 24 1 0 1.779844 2.861932 0.667710 25 1 0 1.179850 1.075333 2.319070 26 1 0 2.664947 0.209805 1.943706 27 1 0 0.888858 0.625896 -0.460724 28 1 0 0.821427 -0.854791 0.624380 29 35 0 3.087670 -0.879080 -0.823118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8084936 0.2527983 0.2405803 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 1038.6771568334 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999795 0.020090 0.000723 -0.002201 Ang= 2.32 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. SCF Done: E(RB3LYP) = -3078.38654926 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0017 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 0.000579486 0.000623420 0.000357600 2 6 -0.000967023 -0.000318149 0.000070652 3 6 0.000091730 0.000471337 -0.000037789 4 6 -0.000228413 -0.000426958 0.000053964 5 6 0.000269491 0.000515060 0.000154267 6 6 -0.000354500 -0.000132143 -0.000439787 7 6 0.002246735 -0.002051559 0.000788679 8 8 -0.002946634 0.003592135 -0.001361712 9 6 -0.000140683 -0.000051870 0.000058819 10 1 0.000230802 -0.000072991 -0.000018597 11 1 -0.000093667 -0.000006908 0.000186337 12 1 -0.000094256 -0.000118396 0.000106654 13 1 -0.000008598 -0.000046644 0.000025144 14 1 -0.000009266 -0.000055956 0.000015121 15 1 -0.000015289 -0.000037140 -0.000037500 16 1 -0.000017622 0.000078561 -0.000103284 17 1 0.000100198 -0.000487382 -0.001116911 18 1 0.000047991 0.000098478 0.000034333 19 6 0.000163006 0.001978450 0.001289929 20 6 0.000828413 -0.001367562 0.000253395 21 6 0.000021866 -0.000198728 -0.000285137 22 1 -0.000067664 0.000127308 -0.000199652 23 1 -0.000069666 -0.000113844 -0.000102336 24 1 -0.000029964 0.000024566 -0.000067421 25 1 0.000014730 -0.000943609 0.000224055 26 1 -0.000185829 0.000055163 -0.000010793 27 1 0.000495854 -0.000823453 0.000349904 28 1 0.000442731 -0.000369499 0.000181815 29 35 -0.000303960 0.000058315 -0.000369749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003592135 RMS 0.000751570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353440 RMS 0.000327369 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00761 0.00190 0.00240 0.00664 0.00788 Eigenvalues --- 0.00825 0.01191 0.01493 0.01637 0.01823 Eigenvalues --- 0.02014 0.02159 0.02168 0.02175 0.02185 Eigenvalues --- 0.02246 0.02437 0.03194 0.03626 0.04056 Eigenvalues --- 0.04311 0.04944 0.05074 0.05435 0.05549 Eigenvalues --- 0.05605 0.07053 0.07072 0.07103 0.07171 Eigenvalues --- 0.08236 0.08385 0.11347 0.11630 0.11708 Eigenvalues --- 0.13343 0.14252 0.15538 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16029 0.16897 0.18757 0.21507 Eigenvalues --- 0.22098 0.23564 0.24815 0.24943 0.28859 Eigenvalues --- 0.29675 0.30202 0.31203 0.31665 0.31708 Eigenvalues --- 0.32312 0.32776 0.34287 0.34298 0.34323 Eigenvalues --- 0.34498 0.34555 0.34572 0.34575 0.34588 Eigenvalues --- 0.34636 0.35196 0.35202 0.35520 0.37224 Eigenvalues --- 0.39656 0.43787 0.44989 0.46639 0.46784 Eigenvalues --- 0.60012 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.51165 -0.40606 -0.28117 0.24396 0.24071 D63 D66 D64 D65 A46 1 0.22777 -0.20091 -0.18797 -0.18472 -0.15270 RFO step: Lambda0=1.291437605D-05 Lambda=-1.96541320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01479409 RMS(Int)= 0.00012560 Iteration 2 RMS(Cart)= 0.00015753 RMS(Int)= 0.00003541 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84328 0.00033 0.00000 0.00151 0.00154 2.84482 R2 2.06580 -0.00001 0.00000 -0.00040 -0.00040 2.06540 R3 2.06973 0.00004 0.00000 -0.00050 -0.00046 2.06927 R4 2.06634 0.00002 0.00000 0.00003 0.00003 2.06636 R5 2.62682 0.00004 0.00000 -0.00011 -0.00011 2.62671 R6 2.69875 -0.00044 0.00000 0.00013 0.00016 2.69891 R7 2.63370 0.00011 0.00000 0.00020 0.00021 2.63391 R8 2.05510 0.00001 0.00000 0.00002 0.00002 2.05512 R9 2.63398 -0.00015 0.00000 -0.00054 -0.00053 2.63345 R10 2.04928 0.00000 0.00000 -0.00002 -0.00002 2.04926 R11 2.62766 0.00013 0.00000 0.00015 0.00015 2.62781 R12 2.05501 0.00003 0.00000 0.00008 0.00008 2.05509 R13 2.69771 0.00003 0.00000 0.00006 0.00005 2.69776 R14 2.84422 0.00026 0.00000 0.00090 0.00090 2.84512 R15 2.46661 0.00135 0.00000 0.00280 0.00280 2.46941 R16 4.09491 -0.00071 0.00000 -0.02340 -0.02340 4.07151 R17 4.39824 -0.00114 0.00000 -0.03108 -0.03108 4.36715 R18 4.43433 -0.00022 0.00000 -0.00714 -0.00718 4.42715 R19 4.41862 -0.00000 0.00000 -0.00485 -0.00483 4.41379 R20 2.06928 -0.00018 0.00000 -0.00041 -0.00041 2.06887 R21 2.06737 -0.00000 0.00000 -0.00016 -0.00016 2.06721 R22 2.06608 0.00011 0.00000 0.00029 0.00029 2.06636 R23 4.55415 0.00059 0.00000 0.01869 0.01868 4.57283 R24 2.82047 0.00109 0.00000 0.00221 0.00219 2.82266 R25 2.02602 0.00047 0.00000 0.00045 0.00041 2.02643 R26 2.02465 0.00013 0.00000 0.00043 0.00045 2.02510 R27 4.79031 0.00013 0.00000 0.01820 0.01820 4.80851 R28 2.88457 0.00063 0.00000 0.00246 0.00246 2.88703 R29 2.06719 -0.00004 0.00000 -0.00108 -0.00110 2.06609 R30 2.06292 0.00017 0.00000 0.00039 0.00039 2.06331 R31 2.06701 0.00009 0.00000 0.00031 0.00031 2.06732 R32 2.06285 -0.00009 0.00000 -0.00031 -0.00031 2.06254 R33 2.06582 -0.00001 0.00000 -0.00001 -0.00001 2.06581 A1 1.93591 -0.00018 0.00000 -0.00140 -0.00139 1.93452 A2 1.93895 0.00078 0.00000 0.00169 0.00156 1.94051 A3 1.94129 -0.00010 0.00000 0.00084 0.00089 1.94218 A4 1.85632 -0.00049 0.00000 -0.00154 -0.00147 1.85485 A5 1.90436 0.00008 0.00000 0.00090 0.00089 1.90525 A6 1.88423 -0.00011 0.00000 -0.00057 -0.00056 1.88367 A7 2.12262 -0.00024 0.00000 -0.00174 -0.00170 2.12092 A8 2.06221 0.00045 0.00000 0.00290 0.00287 2.06508 A9 2.09831 -0.00021 0.00000 -0.00114 -0.00114 2.09716 A10 2.12041 0.00002 0.00000 0.00039 0.00038 2.12078 A11 2.07675 -0.00005 0.00000 -0.00042 -0.00042 2.07633 A12 2.08603 0.00003 0.00000 0.00004 0.00004 2.08606 A13 2.07320 0.00010 0.00000 0.00050 0.00051 2.07371 A14 2.10506 -0.00003 0.00000 -0.00007 -0.00007 2.10499 A15 2.10491 -0.00007 0.00000 -0.00042 -0.00042 2.10449 A16 2.12257 -0.00010 0.00000 -0.00039 -0.00039 2.12218 A17 2.08513 0.00006 0.00000 0.00024 0.00023 2.08537 A18 2.07548 0.00004 0.00000 0.00016 0.00016 2.07563 A19 2.09599 -0.00018 0.00000 -0.00031 -0.00032 2.09567 A20 2.11742 -0.00025 0.00000 -0.00100 -0.00100 2.11642 A21 2.06955 0.00042 0.00000 0.00132 0.00132 2.07087 A22 2.05584 0.00037 0.00000 0.00100 0.00101 2.05685 A23 2.11203 -0.00029 0.00000 0.00138 0.00133 2.11336 A24 2.11483 -0.00007 0.00000 -0.00235 -0.00231 2.11253 A25 2.00654 0.00072 0.00000 0.00782 0.00784 2.01438 A26 1.72819 0.00066 0.00000 0.00729 0.00728 1.73547 A27 1.74352 0.00051 0.00000 0.00445 0.00451 1.74803 A28 0.95813 0.00065 0.00000 0.00798 0.00802 0.96615 A29 1.30119 0.00067 0.00000 0.00934 0.00938 1.31057 A30 1.17876 0.00071 0.00000 0.00767 0.00766 1.18643 A31 0.80585 0.00014 0.00000 0.00101 0.00099 0.80684 A32 1.95542 -0.00028 0.00000 -0.00180 -0.00180 1.95363 A33 1.93402 0.00029 0.00000 0.00155 0.00155 1.93557 A34 1.93687 0.00013 0.00000 0.00080 0.00080 1.93767 A35 1.85012 0.00003 0.00000 0.00054 0.00054 1.85066 A36 1.88250 0.00004 0.00000 -0.00039 -0.00039 1.88211 A37 1.90180 -0.00022 0.00000 -0.00077 -0.00077 1.90103 A38 2.14981 -0.00037 0.00000 -0.01251 -0.01262 2.13720 A39 1.66485 -0.00081 0.00000 -0.00875 -0.00877 1.65608 A40 2.86881 0.00107 0.00000 0.01106 0.01109 2.87990 A41 2.12160 -0.00023 0.00000 -0.00183 -0.00176 2.11984 A42 2.10094 0.00024 0.00000 0.00357 0.00354 2.10448 A43 1.74942 -0.00026 0.00000 -0.00222 -0.00225 1.74717 A44 2.05877 -0.00004 0.00000 -0.00129 -0.00136 2.05741 A45 1.50742 0.00043 0.00000 -0.00391 -0.00383 1.50360 A46 1.50779 0.00022 0.00000 -0.00083 -0.00087 1.50691 A47 1.99134 0.00011 0.00000 0.00124 0.00125 1.99259 A48 1.84618 0.00046 0.00000 0.00232 0.00229 1.84847 A49 1.89962 -0.00018 0.00000 -0.00091 -0.00090 1.89872 A50 1.91992 -0.00033 0.00000 -0.00156 -0.00154 1.91839 A51 1.93000 0.00005 0.00000 -0.00097 -0.00098 1.92902 A52 1.87141 -0.00012 0.00000 -0.00007 -0.00007 1.87134 A53 1.93317 0.00021 0.00000 0.00137 0.00137 1.93455 A54 1.92822 0.00011 0.00000 0.00014 0.00014 1.92837 A55 1.92930 0.00006 0.00000 0.00051 0.00051 1.92980 A56 1.89462 -0.00022 0.00000 -0.00175 -0.00175 1.89287 A57 1.88154 -0.00010 0.00000 -0.00018 -0.00018 1.88135 A58 1.89575 -0.00008 0.00000 -0.00017 -0.00017 1.89558 A59 1.75188 -0.00037 0.00000 -0.00494 -0.00497 1.74691 A60 1.32823 0.00025 0.00000 0.00734 0.00727 1.33550 A61 2.46644 0.00007 0.00000 0.00270 0.00253 2.46897 A62 3.02937 0.00133 0.00000 0.01663 0.01666 3.04603 A63 3.34077 -0.00045 0.00000 -0.00136 -0.00143 3.33934 D1 2.26616 -0.00006 0.00000 0.01748 0.01753 2.28369 D2 -0.86507 -0.00016 0.00000 0.01419 0.01422 -0.85085 D3 -1.95621 -0.00029 0.00000 0.01574 0.01580 -1.94041 D4 1.19575 -0.00039 0.00000 0.01246 0.01249 1.20824 D5 0.14322 0.00003 0.00000 0.01673 0.01675 0.15997 D6 -2.98801 -0.00007 0.00000 0.01344 0.01344 -2.97457 D7 -0.72851 0.00030 0.00000 -0.02377 -0.02372 -0.75223 D8 1.37988 0.00023 0.00000 -0.02546 -0.02543 1.35445 D9 -2.86143 0.00001 0.00000 -0.02549 -0.02543 -2.88686 D10 -3.13611 0.00001 0.00000 0.00210 0.00206 -3.13405 D11 0.00821 -0.00011 0.00000 -0.00410 -0.00412 0.00409 D12 -0.00510 0.00012 0.00000 0.00548 0.00546 0.00036 D13 3.13923 -0.00000 0.00000 -0.00072 -0.00073 3.13850 D14 3.13064 0.00009 0.00000 0.00081 0.00087 3.13151 D15 0.02174 -0.00012 0.00000 -0.00011 -0.00004 0.02170 D16 -0.00074 -0.00001 0.00000 -0.00242 -0.00239 -0.00313 D17 -3.10964 -0.00022 0.00000 -0.00334 -0.00330 -3.11293 D18 0.01061 -0.00019 0.00000 -0.00763 -0.00764 0.00297 D19 -3.13611 -0.00010 0.00000 -0.00452 -0.00451 -3.14061 D20 -3.13373 -0.00007 0.00000 -0.00140 -0.00142 -3.13515 D21 0.00274 0.00003 0.00000 0.00172 0.00171 0.00445 D22 -0.01047 0.00016 0.00000 0.00695 0.00697 -0.00351 D23 3.13366 0.00006 0.00000 0.00150 0.00151 3.13517 D24 3.13624 0.00006 0.00000 0.00384 0.00384 3.14008 D25 -0.00281 -0.00003 0.00000 -0.00162 -0.00162 -0.00443 D26 0.00481 -0.00005 0.00000 -0.00411 -0.00411 0.00070 D27 3.12289 -0.00004 0.00000 -0.00379 -0.00380 3.11909 D28 -3.13931 0.00005 0.00000 0.00131 0.00132 -3.13800 D29 -0.02123 0.00006 0.00000 0.00163 0.00163 -0.01960 D30 0.00088 -0.00003 0.00000 0.00175 0.00173 0.00261 D31 3.10973 0.00018 0.00000 0.00274 0.00271 3.11243 D32 -3.11784 -0.00003 0.00000 0.00147 0.00146 -3.11639 D33 -0.00900 0.00018 0.00000 0.00246 0.00244 -0.00656 D34 2.01901 -0.00006 0.00000 -0.01690 -0.01690 2.00211 D35 -2.20177 -0.00001 0.00000 -0.01636 -0.01636 -2.21812 D36 -0.08639 -0.00000 0.00000 -0.01574 -0.01574 -0.10213 D37 -1.14574 -0.00006 0.00000 -0.01661 -0.01661 -1.16236 D38 0.91667 -0.00001 0.00000 -0.01607 -0.01607 0.90059 D39 3.03204 -0.00000 0.00000 -0.01545 -0.01545 3.01659 D40 -1.58920 0.00036 0.00000 0.00448 0.00452 -1.58469 D41 -1.18724 0.00060 0.00000 0.00661 0.00663 -1.18061 D42 -2.00471 0.00037 0.00000 0.00468 0.00471 -2.00000 D43 1.58619 0.00014 0.00000 0.00346 0.00352 1.58971 D44 1.98815 0.00037 0.00000 0.00559 0.00563 1.99378 D45 1.17068 0.00014 0.00000 0.00366 0.00371 1.17439 D46 3.12998 0.00005 0.00000 0.00127 0.00123 3.13121 D47 -0.03857 0.00017 0.00000 0.01258 0.01261 -0.02596 D48 -0.17185 -0.00002 0.00000 -0.00439 -0.00439 -0.17624 D49 2.94279 0.00010 0.00000 0.00691 0.00698 2.94977 D50 0.23840 0.00012 0.00000 0.00645 0.00645 0.24485 D51 -0.12531 0.00002 0.00000 0.00763 0.00764 -0.11768 D52 0.72041 -0.00004 0.00000 0.00582 0.00584 0.72625 D53 1.10314 -0.00037 0.00000 -0.01359 -0.01364 1.08950 D54 -2.23763 0.00009 0.00000 -0.01223 -0.01221 -2.24984 D55 2.76293 -0.00028 0.00000 -0.01426 -0.01420 2.74872 D56 -0.22928 -0.00001 0.00000 0.02499 0.02495 -0.20434 D57 -0.54324 0.00041 0.00000 0.04378 0.04372 -0.49952 D58 -1.79823 0.00016 0.00000 0.00774 0.00771 -1.79052 D59 0.31448 0.00014 0.00000 0.00814 0.00813 0.32260 D60 2.32041 0.00016 0.00000 0.00882 0.00879 2.32920 D61 -0.25543 -0.00021 0.00000 0.01076 0.01072 -0.24471 D62 1.85727 -0.00023 0.00000 0.01117 0.01114 1.86841 D63 -2.41998 -0.00021 0.00000 0.01184 0.01180 -2.40818 D64 2.95320 0.00026 0.00000 0.00277 0.00276 2.95596 D65 -1.21728 0.00024 0.00000 0.00317 0.00318 -1.21410 D66 0.78865 0.00025 0.00000 0.00385 0.00384 0.79249 D67 1.35075 0.00010 0.00000 0.00435 0.00442 1.35517 D68 -2.81974 0.00008 0.00000 0.00475 0.00484 -2.81489 D69 -0.81381 0.00010 0.00000 0.00543 0.00550 -0.80830 D70 -1.30491 0.00047 0.00000 -0.01228 -0.01234 -1.31725 D71 1.77120 0.00003 0.00000 -0.00430 -0.00440 1.76680 D72 -3.04650 0.00052 0.00000 -0.00720 -0.00729 -3.05379 D73 3.10341 0.00024 0.00000 0.00926 0.00925 3.11267 D74 -1.07978 0.00018 0.00000 0.00806 0.00805 -1.07173 D75 1.01909 0.00018 0.00000 0.00828 0.00827 1.02736 D76 1.03219 -0.00020 0.00000 0.00658 0.00659 1.03878 D77 3.13218 -0.00026 0.00000 0.00538 0.00539 3.13757 D78 -1.05213 -0.00025 0.00000 0.00559 0.00560 -1.04653 D79 -1.03163 0.00012 0.00000 0.00823 0.00823 -1.02340 D80 1.06836 0.00006 0.00000 0.00703 0.00703 1.07538 D81 -3.11596 0.00007 0.00000 0.00724 0.00724 -3.10872 D82 -0.29577 -0.00016 0.00000 -0.00802 -0.00801 -0.30378 D83 1.86259 0.00007 0.00000 -0.00596 -0.00595 1.85664 D84 -2.32097 -0.00012 0.00000 -0.00807 -0.00805 -2.32902 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.061050 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-9.298441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012393 0.055445 0.004055 2 6 0 0.005614 0.021295 1.508974 3 6 0 1.199045 -0.009537 2.220914 4 6 0 1.215432 -0.050115 3.614031 5 6 0 0.002416 -0.063322 4.299913 6 6 0 -1.214712 -0.032891 3.628063 7 6 0 -1.243432 0.012279 2.201476 8 8 0 -2.376154 0.008768 1.549907 9 6 0 -2.520985 -0.076366 4.375396 10 1 0 -3.090238 0.851435 4.258249 11 1 0 -3.163046 -0.875158 3.992838 12 1 0 -2.356064 -0.235406 5.444595 13 1 0 0.002480 -0.100994 5.386766 14 1 0 2.155174 -0.072901 4.154717 15 1 0 2.138931 -0.004953 1.673831 16 1 0 -0.694574 -0.700098 -0.393884 17 1 0 -0.374133 1.020643 -0.365522 18 1 0 0.986618 -0.109982 -0.408612 19 6 0 -3.201280 1.951933 1.119364 20 6 0 -4.399702 1.424807 0.400317 21 6 0 -4.308407 1.521050 -1.121661 22 1 0 -5.198890 1.094544 -1.592741 23 1 0 -4.217903 2.562990 -1.433797 24 1 0 -3.439171 0.969817 -1.489914 25 1 0 -4.494116 0.378264 0.702312 26 1 0 -5.286424 1.947565 0.764452 27 1 0 -2.281873 2.150103 0.604254 28 1 0 -3.221018 2.092667 2.181538 29 35 0 -3.639291 4.452352 0.943817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505413 0.000000 3 C 2.527107 1.389996 0.000000 4 C 3.814528 2.428997 1.393804 0.000000 5 C 4.297525 2.792224 2.399385 1.393563 0.000000 6 C 3.819268 2.445950 2.794072 2.430246 1.390579 7 C 2.519122 1.428200 2.442652 2.836409 2.441575 8 O 2.824748 2.382152 3.637668 4.142893 3.636664 9 C 5.041728 3.822253 4.299405 3.813290 2.524563 10 H 5.310828 4.222789 4.825967 4.445966 3.225372 11 H 5.167496 4.124756 4.787154 4.471606 3.282304 12 H 5.931008 4.597014 4.804366 4.017572 2.627230 13 H 5.385004 3.879721 3.385668 2.148588 1.087506 14 H 4.684315 3.410196 2.158191 1.084423 2.157670 15 H 2.723966 2.139838 1.087523 2.149247 3.385913 16 H 1.092964 2.152100 3.301490 4.487090 4.787797 17 H 1.095011 2.157925 3.197783 4.417022 4.804483 18 H 1.093473 2.157948 2.640004 4.029590 4.810513 19 C 3.874220 3.763420 4.942028 5.453339 4.943765 20 C 4.613096 4.754553 6.059528 6.635743 6.066302 21 C 4.676641 5.270700 6.621747 7.443664 7.105412 22 H 5.525326 6.152995 7.529710 8.340518 7.944659 23 H 5.103089 5.740924 7.022687 7.863207 7.588415 24 H 3.848484 4.664715 6.020169 6.982539 6.814249 25 H 4.547265 4.585379 5.904966 6.423438 5.775511 26 H 5.654531 5.680712 6.929130 7.374616 6.671954 27 H 3.146168 3.253143 4.403911 5.111836 4.875974 28 H 4.380294 3.892823 4.894667 5.130852 4.418860 29 Br 5.776705 5.765327 6.704396 7.139368 6.701993 6 7 8 9 10 6 C 0.000000 7 C 1.427591 0.000000 8 O 2.381053 1.306757 0.000000 9 C 1.505571 2.523079 2.830479 0.000000 10 H 2.167202 2.888805 2.924914 1.094800 0.000000 11 H 2.153712 2.771541 2.714487 1.093920 1.748391 12 H 2.154874 3.437604 3.902387 1.093472 1.768518 13 H 2.139913 3.422163 4.515687 2.718704 3.427182 14 H 3.411026 3.920832 5.227297 4.681365 5.327238 15 H 3.881588 3.423314 4.516805 5.386870 5.895492 16 H 4.109960 2.746747 2.666181 5.144983 5.457912 17 H 4.214882 2.891705 2.949719 5.318713 5.365176 18 H 4.598537 3.435204 3.893344 5.932212 6.270939 19 C 3.765574 2.960810 2.154551 3.895965 3.328066 20 C 4.763128 3.898904 2.724238 4.645896 4.114254 21 C 5.877547 4.765889 3.627378 5.997020 5.556595 22 H 6.663451 5.586862 4.361534 6.645364 6.224114 23 H 6.432743 5.344980 4.338038 6.602458 6.049829 24 H 5.669862 4.400513 3.360674 6.028219 5.759960 25 H 4.414018 3.598387 2.310998 4.194220 3.852201 26 H 5.357360 4.707033 3.584068 4.978239 4.269818 27 H 3.879139 2.863525 2.342747 4.385870 3.961272 28 H 3.261241 2.870410 2.335677 3.163505 2.422909 29 Br 5.762045 5.199624 4.659216 5.790995 4.924786 11 12 13 14 15 11 H 0.000000 12 H 1.779917 0.000000 13 H 3.544420 2.363078 0.000000 14 H 5.380825 4.694833 2.480489 0.000000 15 H 5.852008 5.871690 4.284802 2.481869 0.000000 16 H 5.036599 6.088048 5.853266 5.404091 3.575950 17 H 5.510662 6.266033 5.872710 5.293939 3.395040 18 H 6.097373 6.741609 5.878351 4.710718 2.382315 19 C 4.031223 4.920007 5.717456 6.481120 5.714428 20 C 4.441325 5.690124 6.824364 7.700977 6.813205 21 C 5.762965 7.071952 7.973355 8.494628 7.191079 22 H 6.262833 7.705487 8.786186 9.406298 8.106972 23 H 6.510142 7.655700 8.451540 8.876684 7.527351 24 H 5.791437 7.121313 7.764041 8.015349 6.486500 25 H 3.764356 5.238045 6.511004 7.505712 6.714761 26 H 4.785288 5.937686 7.316753 8.423393 7.731441 27 H 4.627221 5.396764 5.758310 6.102043 5.033068 28 H 3.477378 4.100684 5.047432 6.122626 5.778133 29 Br 6.156761 6.624104 7.330433 8.022693 7.334052 16 17 18 19 20 16 H 0.000000 17 H 1.750553 0.000000 18 H 1.781813 1.769693 0.000000 19 C 3.950540 3.326402 4.911690 0.000000 20 C 4.344416 4.117653 5.658832 1.493688 0.000000 21 C 4.303829 4.037408 5.586232 2.536451 1.527748 22 H 4.994683 4.978936 6.411985 3.475784 2.172569 23 H 4.913554 4.277220 5.939934 2.815234 2.166214 24 H 3.394512 3.265164 4.682178 2.798120 2.168550 25 H 4.098906 4.304321 5.613464 2.078892 1.093329 26 H 5.425583 5.125098 6.705269 2.115137 1.091855 27 H 3.411663 2.419839 4.100843 1.072343 2.247853 28 H 4.562373 3.967556 5.409689 1.071638 2.237874 29 Br 6.083464 4.914494 6.636489 2.544556 3.168540 21 22 23 24 25 21 C 0.000000 22 H 1.093976 0.000000 23 H 1.091448 1.773113 0.000000 24 H 1.093179 1.767128 1.774196 0.000000 25 H 2.160399 2.505400 3.067944 2.503737 0.000000 26 H 2.166992 2.508319 2.520473 3.074167 1.759068 27 H 2.735201 3.801312 2.841186 2.667949 2.836027 28 H 3.524242 4.376460 3.779634 3.845509 2.597704 29 Br 3.647800 4.487911 3.091526 4.253369 4.169802 26 27 28 29 26 H 0.000000 27 H 3.015628 0.000000 28 H 2.509002 1.836605 0.000000 29 Br 3.003194 2.694111 2.697224 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 -1.677359 2.371105 -0.956767 2 6 0 -2.327637 1.049956 -0.643756 3 6 0 -3.415584 0.584622 -1.373086 4 6 0 -4.023100 -0.634483 -1.077456 5 6 0 -3.523406 -1.395572 -0.022437 6 6 0 -2.436726 -0.968783 0.733002 7 6 0 -1.804534 0.276482 0.436918 8 8 0 -0.802783 0.711033 1.154743 9 6 0 -1.920891 -1.783313 1.889375 10 1 0 -0.909341 -2.159570 1.705568 11 1 0 -1.857068 -1.175843 2.796882 12 1 0 -2.568040 -2.643178 2.083054 13 1 0 -3.992934 -2.345676 0.221521 14 1 0 -4.870665 -0.983841 -1.656729 15 1 0 -3.799966 1.190726 -2.190151 16 1 0 -1.553479 2.968102 -0.049673 17 1 0 -0.673465 2.229794 -1.370625 18 1 0 -2.263988 2.939855 -1.683453 19 6 0 1.152830 0.135192 0.457554 20 6 0 1.890217 0.850859 1.541614 21 6 0 2.516069 2.174088 1.104134 22 1 0 3.015814 2.664919 1.944446 23 1 0 3.251246 2.006524 0.315024 24 1 0 1.749016 2.855726 0.727254 25 1 0 1.158797 1.028956 2.334504 26 1 0 2.652130 0.183108 1.948731 27 1 0 0.892435 0.625327 -0.459987 28 1 0 0.820359 -0.873751 0.598638 29 35 0 3.108347 -0.861724 -0.829644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8109287 0.2513541 0.2396245 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 1037.8874515622 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.05D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.006202 0.001067 -0.000678 Ang= -0.73 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. SCF Done: E(RB3LYP) = -3078.38671090 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0017 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 0.000181006 0.000461390 0.000704522 2 6 -0.001144824 0.000145606 -0.000061547 3 6 0.000236481 -0.000230608 0.000143925 4 6 -0.000081551 0.000182760 -0.000091336 5 6 0.000162924 -0.000096730 0.000145412 6 6 -0.000304100 -0.000279016 -0.000448148 7 6 0.001706576 -0.001745286 0.000725002 8 8 -0.002076409 0.003602893 -0.001222805 9 6 -0.000025853 0.000074410 -0.000032641 10 1 -0.000002607 0.000042025 -0.000001209 11 1 0.000064124 0.000019108 0.000050000 12 1 0.000020772 -0.000033368 -0.000011131 13 1 -0.000002889 -0.000029761 -0.000031226 14 1 0.000019468 0.000027030 -0.000011236 15 1 -0.000023841 0.000004239 0.000012481 16 1 0.000047576 -0.000093221 -0.000154554 17 1 0.000092397 -0.000206616 -0.001006547 18 1 0.000004221 0.000061383 0.000146349 19 6 0.000558583 0.000115975 0.000576114 20 6 0.000361691 -0.000526949 -0.000050315 21 6 0.000186117 -0.000058114 0.000167047 22 1 -0.000022897 0.000041484 0.000056721 23 1 -0.000039150 0.000053935 -0.000063370 24 1 -0.000003790 0.000017933 0.000018173 25 1 0.000052352 -0.001060385 0.000424278 26 1 -0.000091078 0.000065080 -0.000122237 27 1 0.000349459 -0.000535349 0.000392320 28 1 0.000060478 -0.000148759 0.000052900 29 35 -0.000285233 0.000128911 -0.000306943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602893 RMS 0.000609961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001205151 RMS 0.000256168 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00864 0.00239 0.00293 0.00635 0.00760 Eigenvalues --- 0.00823 0.01166 0.01498 0.01641 0.01805 Eigenvalues --- 0.02014 0.02157 0.02168 0.02175 0.02219 Eigenvalues --- 0.02243 0.02430 0.03176 0.03625 0.03877 Eigenvalues --- 0.04072 0.04869 0.05059 0.05367 0.05548 Eigenvalues --- 0.05604 0.07017 0.07069 0.07094 0.07121 Eigenvalues --- 0.08000 0.08382 0.11340 0.11543 0.11657 Eigenvalues --- 0.13330 0.14220 0.15153 0.15967 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16843 0.18746 0.21494 Eigenvalues --- 0.22097 0.23563 0.24807 0.24943 0.28772 Eigenvalues --- 0.29676 0.30193 0.31194 0.31646 0.31708 Eigenvalues --- 0.32306 0.32764 0.34286 0.34298 0.34323 Eigenvalues --- 0.34498 0.34554 0.34572 0.34575 0.34588 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37177 Eigenvalues --- 0.39655 0.43786 0.44981 0.46639 0.46777 Eigenvalues --- 0.59903 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.50528 -0.43950 -0.26161 0.24273 0.23832 D63 D66 D64 D65 D57 1 0.23150 -0.18257 -0.17575 -0.17134 0.14903 RFO step: Lambda0=4.379981081D-05 Lambda=-3.67865578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03958068 RMS(Int)= 0.00110710 Iteration 2 RMS(Cart)= 0.00113812 RMS(Int)= 0.00025227 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00025226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84482 -0.00007 0.00000 0.00011 0.00016 2.84498 R2 2.06540 0.00009 0.00000 0.00023 0.00023 2.06564 R3 2.06927 0.00015 0.00000 0.00038 0.00053 2.06980 R4 2.06636 -0.00006 0.00000 -0.00042 -0.00042 2.06595 R5 2.62671 0.00022 0.00000 0.00010 0.00009 2.62680 R6 2.69891 -0.00073 0.00000 0.00045 0.00052 2.69943 R7 2.63391 -0.00011 0.00000 0.00016 0.00017 2.63408 R8 2.05512 -0.00003 0.00000 0.00012 0.00012 2.05524 R9 2.63345 -0.00006 0.00000 0.00019 0.00022 2.63367 R10 2.04926 0.00001 0.00000 0.00007 0.00007 2.04933 R11 2.62781 0.00014 0.00000 0.00004 0.00006 2.62787 R12 2.05509 -0.00003 0.00000 0.00012 0.00012 2.05521 R13 2.69776 -0.00032 0.00000 0.00052 0.00050 2.69826 R14 2.84512 -0.00005 0.00000 -0.00036 -0.00036 2.84476 R15 2.46941 0.00087 0.00000 -0.00052 -0.00046 2.46895 R16 4.07151 -0.00081 0.00000 0.02001 0.02007 4.09158 R17 4.36715 -0.00095 0.00000 -0.08558 -0.08576 4.28139 R18 4.42715 -0.00038 0.00000 -0.01087 -0.01056 4.41659 R19 4.41379 -0.00013 0.00000 0.01689 0.01637 4.43016 R20 2.06887 0.00004 0.00000 0.00105 0.00105 2.06992 R21 2.06721 -0.00007 0.00000 -0.00066 -0.00066 2.06655 R22 2.06636 -0.00000 0.00000 0.00005 0.00005 2.06641 R23 4.57283 0.00036 0.00000 0.05631 0.05631 4.62914 R24 2.82266 0.00045 0.00000 0.00370 0.00383 2.82649 R25 2.02643 0.00029 0.00000 0.00031 0.00009 2.02653 R26 2.02510 0.00010 0.00000 0.00164 0.00195 2.02705 R27 4.80851 0.00020 0.00000 -0.06602 -0.06602 4.74250 R28 2.88703 -0.00017 0.00000 0.00018 0.00018 2.88720 R29 2.06609 0.00026 0.00000 0.00001 0.00005 2.06614 R30 2.06331 0.00006 0.00000 0.00059 0.00059 2.06389 R31 2.06732 -0.00002 0.00000 -0.00011 -0.00011 2.06720 R32 2.06254 0.00007 0.00000 0.00045 0.00045 2.06299 R33 2.06581 -0.00002 0.00000 -0.00020 -0.00020 2.06561 A1 1.93452 -0.00010 0.00000 -0.00151 -0.00143 1.93309 A2 1.94051 0.00074 0.00000 0.00214 0.00145 1.94196 A3 1.94218 -0.00025 0.00000 -0.00085 -0.00062 1.94157 A4 1.85485 -0.00034 0.00000 0.00006 0.00037 1.85522 A5 1.90525 0.00004 0.00000 0.00067 0.00063 1.90587 A6 1.88367 -0.00009 0.00000 -0.00044 -0.00033 1.88334 A7 2.12092 -0.00025 0.00000 -0.00078 -0.00063 2.12029 A8 2.06508 0.00033 0.00000 0.00056 0.00041 2.06549 A9 2.09716 -0.00008 0.00000 0.00020 0.00021 2.09737 A10 2.12078 -0.00000 0.00000 0.00081 0.00078 2.12156 A11 2.07633 -0.00000 0.00000 -0.00023 -0.00021 2.07612 A12 2.08606 0.00000 0.00000 -0.00058 -0.00056 2.08551 A13 2.07371 -0.00003 0.00000 -0.00086 -0.00085 2.07286 A14 2.10499 -0.00000 0.00000 0.00023 0.00022 2.10521 A15 2.10449 0.00004 0.00000 0.00062 0.00061 2.10510 A16 2.12218 -0.00010 0.00000 0.00005 0.00006 2.12224 A17 2.08537 0.00005 0.00000 -0.00012 -0.00013 2.08524 A18 2.07563 0.00005 0.00000 0.00008 0.00007 2.07570 A19 2.09567 -0.00005 0.00000 0.00095 0.00091 2.09658 A20 2.11642 -0.00005 0.00000 0.00084 0.00085 2.11727 A21 2.07087 0.00010 0.00000 -0.00163 -0.00162 2.06925 A22 2.05685 0.00026 0.00000 -0.00118 -0.00116 2.05569 A23 2.11336 -0.00024 0.00000 0.00189 0.00176 2.11512 A24 2.11253 -0.00002 0.00000 -0.00067 -0.00056 2.11196 A25 2.01438 0.00071 0.00000 0.02978 0.02999 2.04437 A26 1.73547 0.00063 0.00000 0.02688 0.02687 1.76234 A27 1.74803 0.00056 0.00000 0.02679 0.02701 1.77504 A28 0.96615 0.00051 0.00000 0.01276 0.01260 0.97875 A29 1.31057 0.00057 0.00000 0.01609 0.01601 1.32657 A30 1.18643 0.00048 0.00000 0.00729 0.00719 1.19362 A31 0.80684 0.00015 0.00000 -0.00162 -0.00176 0.80508 A32 1.95363 -0.00000 0.00000 0.00038 0.00038 1.95400 A33 1.93557 -0.00000 0.00000 -0.00149 -0.00149 1.93407 A34 1.93767 -0.00004 0.00000 -0.00021 -0.00021 1.93746 A35 1.85066 0.00003 0.00000 0.00046 0.00046 1.85112 A36 1.88211 0.00003 0.00000 0.00006 0.00006 1.88217 A37 1.90103 -0.00001 0.00000 0.00089 0.00089 1.90193 A38 2.13720 -0.00044 0.00000 -0.02132 -0.02183 2.11537 A39 1.65608 -0.00048 0.00000 -0.03711 -0.03697 1.61911 A40 2.87990 0.00083 0.00000 0.03048 0.03022 2.91012 A41 2.11984 -0.00005 0.00000 -0.00031 -0.00076 2.11908 A42 2.10448 -0.00001 0.00000 0.00293 0.00231 2.10679 A43 1.74717 -0.00035 0.00000 0.00687 0.00659 1.75376 A44 2.05741 0.00006 0.00000 -0.00573 -0.00632 2.05109 A45 1.50360 0.00030 0.00000 0.01808 0.01922 1.52281 A46 1.50691 0.00014 0.00000 0.02810 0.02736 1.53427 A47 1.99259 -0.00023 0.00000 -0.00500 -0.00496 1.98763 A48 1.84847 0.00036 0.00000 0.00538 0.00534 1.85381 A49 1.89872 -0.00001 0.00000 0.00150 0.00144 1.90016 A50 1.91839 -0.00008 0.00000 -0.00109 -0.00102 1.91737 A51 1.92902 0.00007 0.00000 -0.00335 -0.00335 1.92567 A52 1.87134 -0.00011 0.00000 0.00344 0.00338 1.87473 A53 1.93455 -0.00009 0.00000 -0.00229 -0.00229 1.93225 A54 1.92837 0.00008 0.00000 0.00272 0.00272 1.93109 A55 1.92980 -0.00000 0.00000 -0.00091 -0.00091 1.92889 A56 1.89287 -0.00002 0.00000 -0.00150 -0.00150 1.89136 A57 1.88135 0.00005 0.00000 0.00079 0.00079 1.88214 A58 1.89558 -0.00001 0.00000 0.00120 0.00119 1.89677 A59 1.74691 -0.00043 0.00000 0.00875 0.00851 1.75542 A60 1.33550 0.00014 0.00000 0.00449 0.00407 1.33957 A61 2.46897 -0.00006 0.00000 0.02304 0.02232 2.49129 A62 3.04603 0.00121 0.00000 0.04296 0.04288 3.08891 A63 3.33934 -0.00033 0.00000 -0.00686 -0.00705 3.33229 D1 2.28369 -0.00019 0.00000 0.02477 0.02500 2.30869 D2 -0.85085 -0.00019 0.00000 0.02763 0.02772 -0.82313 D3 -1.94041 -0.00020 0.00000 0.02524 0.02546 -1.91495 D4 1.20824 -0.00021 0.00000 0.02809 0.02818 1.23642 D5 0.15997 0.00001 0.00000 0.02555 0.02561 0.18558 D6 -2.97457 0.00000 0.00000 0.02840 0.02833 -2.94624 D7 -0.75223 0.00015 0.00000 -0.05555 -0.05539 -0.80762 D8 1.35445 0.00024 0.00000 -0.05613 -0.05607 1.29838 D9 -2.88686 0.00006 0.00000 -0.05554 -0.05531 -2.94218 D10 -3.13405 -0.00002 0.00000 0.00013 -0.00009 -3.13414 D11 0.00409 0.00000 0.00000 0.00252 0.00238 0.00647 D12 0.00036 -0.00001 0.00000 -0.00277 -0.00286 -0.00250 D13 3.13850 0.00001 0.00000 -0.00039 -0.00039 3.13811 D14 3.13151 0.00001 0.00000 -0.00550 -0.00523 3.12628 D15 0.02170 -0.00012 0.00000 -0.00681 -0.00649 0.01521 D16 -0.00313 0.00000 0.00000 -0.00268 -0.00254 -0.00567 D17 -3.11293 -0.00013 0.00000 -0.00399 -0.00380 -3.11674 D18 0.00297 0.00004 0.00000 0.00747 0.00745 0.01042 D19 -3.14061 0.00002 0.00000 0.00337 0.00341 -3.13721 D20 -3.13515 0.00002 0.00000 0.00506 0.00497 -3.13018 D21 0.00445 -0.00001 0.00000 0.00097 0.00092 0.00538 D22 -0.00351 -0.00007 0.00000 -0.00674 -0.00667 -0.01018 D23 3.13517 -0.00001 0.00000 -0.00332 -0.00329 3.13188 D24 3.14008 -0.00004 0.00000 -0.00264 -0.00263 3.13745 D25 -0.00443 0.00001 0.00000 0.00077 0.00075 -0.00368 D26 0.00070 0.00006 0.00000 0.00133 0.00132 0.00202 D27 3.11909 0.00011 0.00000 0.01008 0.01003 3.12913 D28 -3.13800 0.00000 0.00000 -0.00207 -0.00204 -3.14004 D29 -0.01960 0.00005 0.00000 0.00668 0.00667 -0.01293 D30 0.00261 -0.00002 0.00000 0.00338 0.00329 0.00591 D31 3.11243 0.00011 0.00000 0.00475 0.00460 3.11703 D32 -3.11639 -0.00007 0.00000 -0.00517 -0.00521 -3.12160 D33 -0.00656 0.00006 0.00000 -0.00381 -0.00391 -0.01047 D34 2.00211 -0.00004 0.00000 -0.03845 -0.03843 1.96369 D35 -2.21812 0.00000 0.00000 -0.03861 -0.03859 -2.25671 D36 -0.10213 -0.00004 0.00000 -0.03864 -0.03861 -0.14074 D37 -1.16236 0.00001 0.00000 -0.02979 -0.02981 -1.19217 D38 0.90059 0.00005 0.00000 -0.02995 -0.02997 0.87062 D39 3.01659 0.00001 0.00000 -0.02997 -0.03000 2.98659 D40 -1.58469 0.00025 0.00000 0.00990 0.01026 -1.57443 D41 -1.18061 0.00044 0.00000 0.01250 0.01270 -1.16791 D42 -2.00000 0.00020 0.00000 0.01013 0.01013 -1.98987 D43 1.58971 0.00011 0.00000 0.00856 0.00897 1.59868 D44 1.99378 0.00030 0.00000 0.01116 0.01141 2.00519 D45 1.17439 0.00006 0.00000 0.00878 0.00884 1.18323 D46 3.13121 0.00014 0.00000 -0.00028 -0.00033 3.13088 D47 -0.02596 0.00017 0.00000 0.05571 0.05618 0.03022 D48 -0.17624 -0.00003 0.00000 -0.01241 -0.01230 -0.18854 D49 2.94977 0.00001 0.00000 0.04358 0.04421 2.99398 D50 0.24485 0.00004 0.00000 0.01892 0.01872 0.26357 D51 -0.11768 0.00000 0.00000 0.02398 0.02404 -0.09364 D52 0.72625 -0.00001 0.00000 0.01736 0.01732 0.74358 D53 1.08950 -0.00030 0.00000 -0.02887 -0.02906 1.06044 D54 -2.24984 0.00002 0.00000 -0.02200 -0.02201 -2.27185 D55 2.74872 -0.00012 0.00000 -0.01729 -0.01715 2.73157 D56 -0.20434 0.00003 0.00000 0.05689 0.05669 -0.14765 D57 -0.49952 0.00031 0.00000 0.07170 0.07144 -0.42808 D58 -1.79052 0.00007 0.00000 0.02084 0.02024 -1.77028 D59 0.32260 0.00009 0.00000 0.02020 0.01967 0.34227 D60 2.32920 0.00014 0.00000 0.02762 0.02702 2.35622 D61 -0.24471 -0.00008 0.00000 -0.02000 -0.02020 -0.26491 D62 1.86841 -0.00006 0.00000 -0.02064 -0.02077 1.84764 D63 -2.40818 -0.00001 0.00000 -0.01322 -0.01342 -2.42160 D64 2.95596 0.00001 0.00000 0.04344 0.04336 2.99932 D65 -1.21410 0.00003 0.00000 0.04280 0.04279 -1.17131 D66 0.79249 0.00008 0.00000 0.05022 0.05014 0.84264 D67 1.35517 0.00005 0.00000 0.00566 0.00660 1.36177 D68 -2.81489 0.00006 0.00000 0.00502 0.00603 -2.80887 D69 -0.80830 0.00012 0.00000 0.01245 0.01338 -0.79492 D70 -1.31725 0.00024 0.00000 0.03545 0.03532 -1.28193 D71 1.76680 0.00014 0.00000 -0.02606 -0.02602 1.74079 D72 -3.05379 0.00046 0.00000 0.01640 0.01589 -3.03789 D73 3.11267 0.00013 0.00000 0.02128 0.02129 3.13396 D74 -1.07173 0.00010 0.00000 0.01969 0.01970 -1.05203 D75 1.02736 0.00013 0.00000 0.02237 0.02238 1.04973 D76 1.03878 -0.00012 0.00000 0.01847 0.01846 1.05724 D77 3.13757 -0.00016 0.00000 0.01688 0.01686 -3.12875 D78 -1.04653 -0.00012 0.00000 0.01956 0.01954 -1.02699 D79 -1.02340 0.00002 0.00000 0.01697 0.01697 -1.00643 D80 1.07538 -0.00002 0.00000 0.01537 0.01538 1.09076 D81 -3.10872 0.00002 0.00000 0.01805 0.01806 -3.09066 D82 -0.30378 -0.00008 0.00000 -0.02811 -0.02820 -0.33198 D83 1.85664 -0.00017 0.00000 -0.03145 -0.03148 1.82516 D84 -2.32902 -0.00019 0.00000 -0.03405 -0.03408 -2.36310 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.137252 0.001800 NO RMS Displacement 0.039853 0.001200 NO Predicted change in Energy=-1.760735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013981 0.093239 0.004284 2 6 0 0.004510 0.035412 1.508557 3 6 0 1.198243 -0.026615 2.218042 4 6 0 1.216894 -0.089050 3.610412 5 6 0 0.004427 -0.101443 4.297514 6 6 0 -1.212985 -0.041134 3.628135 7 6 0 -1.244050 0.033297 2.202556 8 8 0 -2.378243 0.063191 1.554723 9 6 0 -2.519197 -0.070947 4.375862 10 1 0 -3.054639 0.881838 4.303016 11 1 0 -3.189207 -0.827284 3.957600 12 1 0 -2.359140 -0.285073 5.436177 13 1 0 0.005353 -0.159147 5.383553 14 1 0 2.157241 -0.132901 4.148812 15 1 0 2.137338 -0.027102 1.669454 16 1 0 -0.728164 -0.627467 -0.402369 17 1 0 -0.334925 1.078167 -0.351489 18 1 0 0.976608 -0.108189 -0.412081 19 6 0 -3.215553 2.011812 1.119105 20 6 0 -4.396714 1.426540 0.412364 21 6 0 -4.290895 1.471866 -1.111134 22 1 0 -5.175708 1.025029 -1.573838 23 1 0 -4.203444 2.502482 -1.460366 24 1 0 -3.416115 0.911607 -1.451244 25 1 0 -4.470480 0.388857 0.748811 26 1 0 -5.299424 1.943151 0.745611 27 1 0 -2.292476 2.197288 0.605732 28 1 0 -3.229115 2.155671 2.181995 29 35 0 -3.704255 4.461142 0.873850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505498 0.000000 3 C 2.526772 1.390041 0.000000 4 C 3.814767 2.429642 1.393894 0.000000 5 C 4.297682 2.792313 2.398958 1.393678 0.000000 6 C 3.819420 2.445560 2.793312 2.430416 1.390611 7 C 2.519735 1.428476 2.443077 2.837829 2.442478 8 O 2.827454 2.383362 3.638585 4.144158 3.636911 9 C 5.041206 3.821236 4.298547 3.813740 2.525024 10 H 5.324151 4.228927 4.822800 4.434898 3.213216 11 H 5.153458 4.116052 4.787154 4.480988 3.292672 12 H 5.928604 4.595187 4.803973 4.019933 2.629966 13 H 5.385222 3.879877 3.385412 2.148668 1.087572 14 H 4.684278 3.410795 2.158436 1.084458 2.158173 15 H 2.723132 2.139801 1.087588 2.149040 3.385488 16 H 1.093088 2.151246 3.307358 4.491721 4.785634 17 H 1.095290 2.159242 3.189614 4.412165 4.808312 18 H 1.093252 2.157416 2.640705 4.029709 4.808894 19 C 3.895357 3.798241 4.984420 5.501529 4.993637 20 C 4.599192 4.744223 6.056044 6.636047 6.066232 21 C 4.629985 5.232274 6.592381 7.420593 7.083683 22 H 5.477419 6.108613 7.490765 8.305599 7.910469 23 H 5.049876 5.710326 7.007513 7.861864 7.592087 24 H 3.789829 4.607475 5.969609 6.934440 6.765693 25 H 4.527923 4.552765 5.870747 6.384621 5.732232 26 H 5.648685 5.687993 6.947496 7.402657 6.702777 27 H 3.159161 3.280997 4.441892 5.154718 4.918250 28 H 4.396946 3.924964 4.936108 5.181326 4.475017 29 Br 5.783843 5.809034 6.780952 7.239526 6.803895 6 7 8 9 10 6 C 0.000000 7 C 1.427858 0.000000 8 O 2.380702 1.306512 0.000000 9 C 1.505381 2.521928 2.827840 0.000000 10 H 2.167725 2.900031 2.946320 1.095355 0.000000 11 H 2.152215 2.757609 2.687829 1.093573 1.748862 12 H 2.154574 3.435270 3.897093 1.093497 1.769026 13 H 2.140039 3.422979 4.515628 2.719664 3.408043 14 H 3.411444 3.922285 5.228610 4.682356 5.311983 15 H 3.880888 3.423687 4.517940 5.386082 5.892235 16 H 4.101682 2.736491 2.651411 5.133128 5.461788 17 H 4.226255 2.905410 2.973040 5.332855 5.394423 18 H 4.595885 3.433318 3.892648 5.928442 6.281977 19 C 3.810525 2.995866 2.165173 3.928010 3.382310 20 C 4.757245 3.883967 2.690340 4.634312 4.151510 21 C 5.850074 4.725811 3.570630 5.968777 5.584754 22 H 6.625737 5.540994 4.305675 6.607355 6.249548 23 H 6.426949 5.317132 4.286288 6.597028 6.096130 24 H 5.617971 4.340456 3.291327 5.977043 5.765679 25 H 4.368829 3.556634 2.265615 4.144203 3.857461 26 H 5.380085 4.713416 3.566821 4.996496 4.338268 27 H 3.912896 2.886504 2.337159 4.405697 3.997650 28 H 3.313918 2.906093 2.344339 3.205442 2.480286 29 Br 5.836352 5.236782 4.643692 5.848784 4.999260 11 12 13 14 15 11 H 0.000000 12 H 1.780223 0.000000 13 H 3.561596 2.368428 0.000000 14 H 5.394741 4.698740 2.481108 0.000000 15 H 5.852177 5.871376 4.284545 2.481694 0.000000 16 H 5.010587 6.071732 5.851005 5.411414 3.586640 17 H 5.508712 6.281157 5.876857 5.284911 3.379040 18 H 6.079903 6.735029 5.876675 4.711290 2.384672 19 C 4.014749 4.964497 5.768260 6.530378 5.754433 20 C 4.371097 5.685070 6.826808 7.703715 6.810814 21 C 5.673787 7.048814 7.956061 8.474713 7.162454 22 H 6.162309 7.667446 8.755053 9.373455 8.068863 23 H 6.439749 7.663825 8.463892 8.880678 7.509999 24 H 5.686020 7.070064 7.717993 7.969563 6.439004 25 H 3.662920 5.184914 6.466392 7.467190 6.684599 26 H 4.737636 5.967550 7.353286 8.455390 7.748600 27 H 4.602953 5.431368 5.801756 6.146802 5.069779 28 H 3.471654 4.159781 5.105892 6.174039 5.816013 29 Br 6.143471 6.719428 7.446186 8.135585 7.409557 16 17 18 19 20 16 H 0.000000 17 H 1.751118 0.000000 18 H 1.782130 1.769528 0.000000 19 C 3.932910 3.366357 4.940966 0.000000 20 C 4.282639 4.147646 5.648689 1.495716 0.000000 21 C 4.195546 4.047438 5.543630 2.534140 1.527841 22 H 4.887098 4.993009 6.362770 3.473886 2.170954 23 H 4.795156 4.268925 5.894696 2.805415 2.168438 24 H 3.270164 3.275811 4.627727 2.803100 2.167895 25 H 4.045128 4.334584 5.591555 2.084692 1.093355 26 H 5.368646 5.157332 6.703493 2.118190 1.092165 27 H 3.382689 2.449634 4.127720 1.072392 2.249281 28 H 4.547477 3.994482 5.435292 1.072668 2.241989 29 Br 6.031567 4.929337 6.666550 2.509621 3.146630 21 22 23 24 25 21 C 0.000000 22 H 1.093916 0.000000 23 H 1.091687 1.772298 0.000000 24 H 1.093071 1.767501 1.775064 0.000000 25 H 2.159758 2.509334 3.069069 2.495034 0.000000 26 H 2.164888 2.497619 2.525937 3.071988 1.761530 27 H 2.732681 3.799703 2.830849 2.673330 2.834537 28 H 3.526991 4.378797 3.786343 3.844879 2.591648 29 Br 3.635943 4.468022 3.087734 4.253033 4.145630 26 27 28 29 26 H 0.000000 27 H 3.020909 0.000000 28 H 2.528744 1.834020 0.000000 29 Br 2.983503 2.681426 2.692991 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 -1.665988 2.403633 -0.841621 2 6 0 -2.336166 1.078640 -0.593066 3 6 0 -3.445297 0.676858 -1.328329 4 6 0 -4.072298 -0.545716 -1.093541 5 6 0 -3.575225 -1.372077 -0.087368 6 6 0 -2.468349 -1.009816 0.672495 7 6 0 -1.811912 0.235579 0.434041 8 8 0 -0.787457 0.605399 1.155635 9 6 0 -1.946434 -1.900189 1.768402 10 1 0 -0.960763 -2.312316 1.526725 11 1 0 -1.819869 -1.338591 2.698183 12 1 0 -2.624960 -2.738482 1.948965 13 1 0 -4.061159 -2.324460 0.111747 14 1 0 -4.934347 -0.845821 -1.679082 15 1 0 -3.829948 1.335695 -2.103458 16 1 0 -1.492774 2.932679 0.099096 17 1 0 -0.682517 2.270639 -1.305041 18 1 0 -2.266819 3.033552 -1.502986 19 6 0 1.179120 0.065548 0.428233 20 6 0 1.866383 0.727326 1.580138 21 6 0 2.455664 2.096560 1.245111 22 1 0 2.937581 2.535739 2.123478 23 1 0 3.199877 2.011409 0.450959 24 1 0 1.669977 2.781793 0.916542 25 1 0 1.114043 0.829221 2.366921 26 1 0 2.645255 0.060879 1.957008 27 1 0 0.908868 0.615153 -0.452064 28 1 0 0.840638 -0.949632 0.502096 29 35 0 3.159417 -0.785106 -0.857461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8281361 0.2473312 0.2367012 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 1037.6039989908 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.03D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999523 -0.030806 0.002021 -0.001120 Ang= -3.54 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. SCF Done: E(RB3LYP) = -3078.38693342 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0017 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 -0.000060400 0.000428809 0.000772330 2 6 -0.000876218 -0.000262671 -0.000114869 3 6 0.000244690 0.000188326 0.000084995 4 6 -0.000076473 -0.000310201 -0.000123424 5 6 -0.000006904 0.000249727 0.000137669 6 6 -0.000135882 0.000201961 -0.000170813 7 6 0.000477039 -0.001469960 0.000041728 8 8 0.000642688 0.001535742 0.000313009 9 6 0.000027009 -0.000163311 0.000052447 10 1 0.000092574 -0.000072151 -0.000057369 11 1 -0.000050831 -0.000041194 0.000069080 12 1 -0.000036688 0.000054988 0.000075623 13 1 -0.000023276 -0.000014837 -0.000003003 14 1 -0.000004130 -0.000075410 -0.000009823 15 1 -0.000016666 0.000033528 -0.000016040 16 1 0.000160436 -0.000005434 -0.000117851 17 1 0.000062166 -0.000205879 -0.000953205 18 1 0.000153342 0.000094551 0.000007252 19 6 -0.000437872 0.000903384 0.000112033 20 6 -0.000130276 0.000795772 -0.000470322 21 6 -0.000036374 -0.000290326 0.000106193 22 1 0.000004491 -0.000048856 -0.000157215 23 1 -0.000070338 -0.000017410 0.000023733 24 1 0.000007138 0.000105877 0.000002893 25 1 0.000247107 -0.000347933 0.000519110 26 1 0.000057353 -0.000062891 0.000059515 27 1 0.000144793 -0.000582385 0.000095780 28 1 -0.000374450 -0.000341946 -0.000314866 29 35 0.000015952 -0.000279871 0.000035409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535742 RMS 0.000366493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703550 RMS 0.000169543 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00921 0.00230 0.00331 0.00631 0.00759 Eigenvalues --- 0.00822 0.01162 0.01498 0.01639 0.01801 Eigenvalues --- 0.02014 0.02156 0.02168 0.02175 0.02212 Eigenvalues --- 0.02242 0.02431 0.03178 0.03626 0.03851 Eigenvalues --- 0.04074 0.04864 0.05056 0.05364 0.05548 Eigenvalues --- 0.05604 0.07008 0.07069 0.07095 0.07124 Eigenvalues --- 0.07981 0.08395 0.11325 0.11548 0.11655 Eigenvalues --- 0.13366 0.14151 0.15130 0.15966 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16820 0.18790 0.21475 Eigenvalues --- 0.22097 0.23563 0.24807 0.24943 0.28768 Eigenvalues --- 0.29676 0.30187 0.31194 0.31656 0.31708 Eigenvalues --- 0.32309 0.32747 0.34286 0.34298 0.34323 Eigenvalues --- 0.34498 0.34554 0.34572 0.34575 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37173 Eigenvalues --- 0.39655 0.43785 0.44981 0.46639 0.46777 Eigenvalues --- 0.59897 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.51674 -0.43447 -0.26345 0.24010 0.23414 D63 D66 D64 D65 A46 1 0.22713 -0.19765 -0.19064 -0.18468 -0.15083 RFO step: Lambda0=2.874594539D-05 Lambda=-7.81800482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01727293 RMS(Int)= 0.00013579 Iteration 2 RMS(Cart)= 0.00018364 RMS(Int)= 0.00003550 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84498 -0.00001 0.00000 0.00038 0.00041 2.84539 R2 2.06564 -0.00006 0.00000 -0.00029 -0.00029 2.06534 R3 2.06980 0.00010 0.00000 0.00018 0.00024 2.07003 R4 2.06595 0.00012 0.00000 0.00025 0.00025 2.06619 R5 2.62680 0.00016 0.00000 0.00081 0.00081 2.62760 R6 2.69943 -0.00044 0.00000 -0.00201 -0.00200 2.69743 R7 2.63408 -0.00003 0.00000 -0.00038 -0.00037 2.63371 R8 2.05524 -0.00001 0.00000 -0.00012 -0.00012 2.05513 R9 2.63367 0.00002 0.00000 -0.00028 -0.00027 2.63340 R10 2.04933 -0.00001 0.00000 -0.00000 -0.00000 2.04933 R11 2.62787 -0.00003 0.00000 0.00014 0.00014 2.62802 R12 2.05521 -0.00000 0.00000 -0.00010 -0.00010 2.05511 R13 2.69826 0.00001 0.00000 -0.00098 -0.00099 2.69728 R14 2.84476 0.00005 0.00000 0.00020 0.00020 2.84495 R15 2.46895 -0.00017 0.00000 0.00216 0.00215 2.47110 R16 4.09158 0.00022 0.00000 -0.03137 -0.03138 4.06021 R17 4.28139 -0.00013 0.00000 -0.02917 -0.02916 4.25223 R18 4.41659 -0.00012 0.00000 -0.01469 -0.01470 4.40189 R19 4.43016 -0.00001 0.00000 -0.00545 -0.00547 4.42468 R20 2.06992 -0.00010 0.00000 -0.00024 -0.00024 2.06969 R21 2.06655 0.00003 0.00000 -0.00022 -0.00022 2.06633 R22 2.06641 0.00006 0.00000 0.00020 0.00020 2.06661 R23 4.62914 0.00027 0.00000 0.02170 0.02170 4.65084 R24 2.82649 -0.00005 0.00000 -0.00055 -0.00058 2.82591 R25 2.02653 0.00022 0.00000 0.00002 -0.00002 2.02651 R26 2.02705 -0.00021 0.00000 -0.00041 -0.00037 2.02668 R27 4.74250 -0.00028 0.00000 0.02119 0.02119 4.76369 R28 2.88720 0.00001 0.00000 -0.00025 -0.00025 2.88695 R29 2.06614 0.00038 0.00000 0.00124 0.00123 2.06737 R30 2.06389 -0.00006 0.00000 -0.00013 -0.00013 2.06376 R31 2.06720 0.00008 0.00000 0.00029 0.00029 2.06749 R32 2.06299 -0.00003 0.00000 -0.00001 -0.00001 2.06298 R33 2.06561 -0.00005 0.00000 -0.00019 -0.00019 2.06541 A1 1.93309 -0.00008 0.00000 -0.00013 -0.00013 1.93296 A2 1.94196 0.00063 0.00000 0.00611 0.00602 1.94797 A3 1.94157 -0.00013 0.00000 -0.00213 -0.00209 1.93948 A4 1.85522 -0.00027 0.00000 -0.00040 -0.00035 1.85488 A5 1.90587 0.00001 0.00000 -0.00113 -0.00114 1.90474 A6 1.88334 -0.00017 0.00000 -0.00239 -0.00239 1.88095 A7 2.12029 -0.00023 0.00000 -0.00337 -0.00334 2.11695 A8 2.06549 0.00032 0.00000 0.00471 0.00469 2.07017 A9 2.09737 -0.00008 0.00000 -0.00133 -0.00134 2.09603 A10 2.12156 -0.00003 0.00000 0.00025 0.00024 2.12180 A11 2.07612 -0.00001 0.00000 -0.00034 -0.00034 2.07578 A12 2.08551 0.00004 0.00000 0.00009 0.00009 2.08559 A13 2.07286 0.00005 0.00000 0.00051 0.00051 2.07337 A14 2.10521 -0.00003 0.00000 -0.00035 -0.00035 2.10486 A15 2.10510 -0.00002 0.00000 -0.00015 -0.00015 2.10495 A16 2.12224 -0.00007 0.00000 -0.00083 -0.00083 2.12141 A17 2.08524 0.00006 0.00000 0.00065 0.00064 2.08588 A18 2.07570 0.00001 0.00000 0.00019 0.00018 2.07588 A19 2.09658 -0.00007 0.00000 -0.00024 -0.00025 2.09633 A20 2.11727 -0.00015 0.00000 -0.00112 -0.00111 2.11616 A21 2.06925 0.00022 0.00000 0.00134 0.00134 2.07059 A22 2.05569 0.00020 0.00000 0.00170 0.00171 2.05741 A23 2.11512 -0.00026 0.00000 0.00060 0.00053 2.11565 A24 2.11196 0.00006 0.00000 -0.00225 -0.00220 2.10976 A25 2.04437 0.00068 0.00000 0.01174 0.01175 2.05612 A26 1.76234 0.00064 0.00000 0.01032 0.01031 1.77265 A27 1.77504 0.00070 0.00000 0.00914 0.00919 1.78423 A28 0.97875 -0.00005 0.00000 0.00626 0.00628 0.98503 A29 1.32657 0.00001 0.00000 0.00995 0.00997 1.33654 A30 1.19362 -0.00020 0.00000 0.00291 0.00287 1.19649 A31 0.80508 0.00007 0.00000 0.00237 0.00235 0.80743 A32 1.95400 -0.00015 0.00000 -0.00141 -0.00141 1.95259 A33 1.93407 0.00012 0.00000 0.00085 0.00085 1.93492 A34 1.93746 0.00007 0.00000 0.00046 0.00046 1.93792 A35 1.85112 0.00001 0.00000 0.00048 0.00048 1.85160 A36 1.88217 -0.00000 0.00000 -0.00054 -0.00054 1.88163 A37 1.90193 -0.00006 0.00000 0.00015 0.00015 1.90208 A38 2.11537 -0.00041 0.00000 -0.01639 -0.01642 2.09894 A39 1.61911 0.00011 0.00000 -0.00372 -0.00377 1.61534 A40 2.91012 -0.00008 0.00000 0.00804 0.00808 2.91820 A41 2.11908 -0.00003 0.00000 -0.00005 -0.00004 2.11903 A42 2.10679 -0.00022 0.00000 -0.00014 -0.00020 2.10660 A43 1.75376 -0.00003 0.00000 -0.00447 -0.00448 1.74928 A44 2.05109 0.00023 0.00000 0.00201 0.00191 2.05301 A45 1.52281 0.00017 0.00000 -0.00558 -0.00548 1.51734 A46 1.53427 0.00007 0.00000 -0.00481 -0.00488 1.52939 A47 1.98763 0.00026 0.00000 0.00070 0.00069 1.98832 A48 1.85381 -0.00028 0.00000 -0.00400 -0.00404 1.84977 A49 1.90016 -0.00001 0.00000 0.00129 0.00131 1.90148 A50 1.91737 -0.00000 0.00000 0.00061 0.00064 1.91801 A51 1.92567 -0.00004 0.00000 0.00094 0.00093 1.92660 A52 1.87473 0.00006 0.00000 0.00029 0.00029 1.87502 A53 1.93225 0.00021 0.00000 0.00152 0.00152 1.93378 A54 1.93109 -0.00008 0.00000 -0.00088 -0.00088 1.93021 A55 1.92889 0.00000 0.00000 0.00011 0.00011 1.92900 A56 1.89136 -0.00007 0.00000 -0.00058 -0.00058 1.89079 A57 1.88214 -0.00007 0.00000 0.00006 0.00006 1.88221 A58 1.89677 -0.00000 0.00000 -0.00026 -0.00026 1.89652 A59 1.75542 0.00018 0.00000 -0.00515 -0.00522 1.75020 A60 1.33957 0.00008 0.00000 0.00808 0.00801 1.34758 A61 2.49129 0.00021 0.00000 0.00191 0.00175 2.49304 A62 3.08891 0.00065 0.00000 0.02027 0.02028 3.10919 A63 3.33229 -0.00009 0.00000 0.00197 0.00192 3.33421 D1 2.30869 -0.00013 0.00000 0.00654 0.00658 2.31527 D2 -0.82313 -0.00019 0.00000 0.00579 0.00581 -0.81733 D3 -1.91495 -0.00012 0.00000 0.00985 0.00991 -1.90503 D4 1.23642 -0.00018 0.00000 0.00910 0.00914 1.24556 D5 0.18558 -0.00000 0.00000 0.00952 0.00954 0.19512 D6 -2.94624 -0.00006 0.00000 0.00877 0.00877 -2.93747 D7 -0.80762 0.00018 0.00000 -0.01681 -0.01678 -0.82440 D8 1.29838 0.00028 0.00000 -0.01372 -0.01370 1.28468 D9 -2.94218 0.00007 0.00000 -0.01641 -0.01637 -2.95854 D10 -3.13414 0.00000 0.00000 0.00295 0.00291 -3.13123 D11 0.00647 -0.00006 0.00000 -0.00110 -0.00112 0.00535 D12 -0.00250 0.00006 0.00000 0.00375 0.00373 0.00123 D13 3.13811 0.00000 0.00000 -0.00030 -0.00030 3.13781 D14 3.12628 0.00010 0.00000 0.00069 0.00074 3.12702 D15 0.01521 -0.00003 0.00000 -0.00100 -0.00093 0.01428 D16 -0.00567 0.00004 0.00000 -0.00004 -0.00001 -0.00569 D17 -3.11674 -0.00009 0.00000 -0.00173 -0.00169 -3.11843 D18 0.01042 -0.00015 0.00000 -0.00665 -0.00666 0.00377 D19 -3.13721 -0.00008 0.00000 -0.00430 -0.00429 -3.14150 D20 -3.13018 -0.00009 0.00000 -0.00258 -0.00260 -3.13278 D21 0.00538 -0.00002 0.00000 -0.00023 -0.00024 0.00514 D22 -0.01018 0.00014 0.00000 0.00596 0.00597 -0.00421 D23 3.13188 0.00005 0.00000 0.00114 0.00114 3.13302 D24 3.13745 0.00006 0.00000 0.00361 0.00361 3.14106 D25 -0.00368 -0.00002 0.00000 -0.00122 -0.00122 -0.00490 D26 0.00202 -0.00003 0.00000 -0.00237 -0.00237 -0.00035 D27 3.12913 -0.00008 0.00000 -0.00384 -0.00385 3.12528 D28 -3.14004 0.00005 0.00000 0.00243 0.00244 -3.13761 D29 -0.01293 0.00000 0.00000 0.00096 0.00096 -0.01197 D30 0.00591 -0.00006 0.00000 -0.00063 -0.00065 0.00526 D31 3.11703 0.00007 0.00000 0.00111 0.00107 3.11810 D32 -3.12160 -0.00001 0.00000 0.00082 0.00081 -3.12079 D33 -0.01047 0.00012 0.00000 0.00255 0.00253 -0.00794 D34 1.96369 0.00006 0.00000 -0.01257 -0.01257 1.95112 D35 -2.25671 0.00005 0.00000 -0.01232 -0.01232 -2.26903 D36 -0.14074 0.00011 0.00000 -0.01124 -0.01124 -0.15197 D37 -1.19217 0.00001 0.00000 -0.01403 -0.01404 -1.20620 D38 0.87062 -0.00000 0.00000 -0.01378 -0.01379 0.85683 D39 2.98659 0.00006 0.00000 -0.01270 -0.01270 2.97389 D40 -1.57443 0.00020 0.00000 0.00567 0.00571 -1.56872 D41 -1.16791 0.00034 0.00000 0.00884 0.00889 -1.15902 D42 -1.98987 0.00015 0.00000 0.00470 0.00471 -1.98517 D43 1.59868 0.00006 0.00000 0.00386 0.00391 1.60259 D44 2.00519 0.00021 0.00000 0.00703 0.00709 2.01228 D45 1.18323 0.00002 0.00000 0.00288 0.00291 1.18614 D46 3.13088 0.00011 0.00000 0.00256 0.00252 3.13340 D47 0.03022 0.00011 0.00000 0.01879 0.01883 0.04905 D48 -0.18854 -0.00009 0.00000 -0.00850 -0.00852 -0.19706 D49 2.99398 -0.00009 0.00000 0.00772 0.00779 3.00177 D50 0.26357 0.00009 0.00000 0.01160 0.01162 0.27518 D51 -0.09364 0.00006 0.00000 0.01402 0.01405 -0.07959 D52 0.74358 0.00013 0.00000 0.01355 0.01355 0.75713 D53 1.06044 -0.00014 0.00000 -0.01354 -0.01359 1.04685 D54 -2.27185 -0.00005 0.00000 -0.01551 -0.01551 -2.28736 D55 2.73157 0.00024 0.00000 -0.01037 -0.01032 2.72126 D56 -0.14765 0.00013 0.00000 0.01994 0.01989 -0.12776 D57 -0.42808 -0.00001 0.00000 0.03660 0.03654 -0.39154 D58 -1.77028 0.00010 0.00000 0.01590 0.01588 -1.75440 D59 0.34227 0.00006 0.00000 0.01432 0.01430 0.35657 D60 2.35622 -0.00002 0.00000 0.01321 0.01318 2.36940 D61 -0.26491 -0.00008 0.00000 0.02191 0.02186 -0.24305 D62 1.84764 -0.00012 0.00000 0.02032 0.02029 1.86793 D63 -2.42160 -0.00020 0.00000 0.01921 0.01917 -2.40243 D64 2.99932 0.00012 0.00000 0.00401 0.00401 3.00333 D65 -1.17131 0.00007 0.00000 0.00243 0.00243 -1.16888 D66 0.84264 -0.00000 0.00000 0.00132 0.00131 0.84395 D67 1.36177 0.00010 0.00000 0.01246 0.01255 1.37431 D68 -2.80887 0.00006 0.00000 0.01087 0.01097 -2.79790 D69 -0.79492 -0.00002 0.00000 0.00976 0.00985 -0.78507 D70 -1.28193 0.00014 0.00000 -0.01586 -0.01590 -1.29783 D71 1.74079 -0.00009 0.00000 0.00135 0.00129 1.74208 D72 -3.03789 0.00007 0.00000 -0.00718 -0.00729 -3.04518 D73 3.13396 -0.00014 0.00000 -0.00973 -0.00975 3.12421 D74 -1.05203 -0.00014 0.00000 -0.01003 -0.01005 -1.06209 D75 1.04973 -0.00019 0.00000 -0.01086 -0.01088 1.03885 D76 1.05724 0.00005 0.00000 -0.00551 -0.00549 1.05175 D77 -3.12875 0.00005 0.00000 -0.00582 -0.00580 -3.13455 D78 -1.02699 0.00000 0.00000 -0.00665 -0.00663 -1.03361 D79 -1.00643 0.00000 0.00000 -0.00681 -0.00681 -1.01324 D80 1.09076 0.00001 0.00000 -0.00712 -0.00711 1.08365 D81 -3.09066 -0.00005 0.00000 -0.00794 -0.00794 -3.09860 D82 -0.33198 -0.00010 0.00000 -0.01329 -0.01324 -0.34522 D83 1.82516 0.00004 0.00000 -0.01459 -0.01456 1.81061 D84 -2.36310 0.00002 0.00000 -0.01294 -0.01290 -2.37600 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.074606 0.001800 NO RMS Displacement 0.017324 0.001200 NO Predicted change in Energy=-2.515831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010635 0.113545 0.002515 2 6 0 0.001939 0.043912 1.506568 3 6 0 1.195398 -0.030593 2.216150 4 6 0 1.213394 -0.107559 3.607605 5 6 0 0.001356 -0.113861 4.295254 6 6 0 -1.215400 -0.040432 3.625837 7 6 0 -1.244989 0.044392 2.201330 8 8 0 -2.380927 0.087788 1.555028 9 6 0 -2.521396 -0.068698 4.374207 10 1 0 -3.043929 0.892291 4.319528 11 1 0 -3.201450 -0.808375 3.942872 12 1 0 -2.363528 -0.303962 5.430471 13 1 0 0.001569 -0.181672 5.380654 14 1 0 2.153477 -0.164986 4.145186 15 1 0 2.134407 -0.033194 1.667544 16 1 0 -0.732255 -0.594988 -0.411910 17 1 0 -0.314189 1.104213 -0.352965 18 1 0 0.979059 -0.100264 -0.410133 19 6 0 -3.213379 2.020174 1.119990 20 6 0 -4.394994 1.427739 0.420666 21 6 0 -4.286091 1.445489 -1.103054 22 1 0 -5.166926 0.985549 -1.560848 23 1 0 -4.203850 2.470281 -1.470211 24 1 0 -3.406998 0.884898 -1.430948 25 1 0 -4.469551 0.395930 0.776555 26 1 0 -5.297383 1.951214 0.743686 27 1 0 -2.294584 2.211073 0.600974 28 1 0 -3.227822 2.179173 2.180514 29 35 0 -3.718420 4.475160 0.850583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505717 0.000000 3 C 2.524970 1.390468 0.000000 4 C 3.813635 2.430005 1.393698 0.000000 5 C 4.298775 2.793145 2.399029 1.393534 0.000000 6 C 3.821470 2.445471 2.792716 2.429790 1.390686 7 C 2.522539 1.427419 2.441583 2.836256 2.441912 8 O 2.833593 2.383762 3.638845 4.143715 3.636588 9 C 5.044684 3.821421 4.298048 3.812853 2.524392 10 H 5.333285 4.231998 4.821598 4.430727 3.207288 11 H 5.153412 4.113839 4.787357 4.482678 3.296133 12 H 5.930694 4.594939 4.803388 4.019426 2.630121 13 H 5.386250 3.880649 3.385578 2.148887 1.087517 14 H 4.682166 3.411020 2.158044 1.084457 2.157952 15 H 2.719386 2.139925 1.087527 2.148868 3.385450 16 H 1.092933 2.151231 3.307732 4.492176 4.788221 17 H 1.095415 2.163802 3.188572 4.414524 4.815518 18 H 1.093383 2.156222 2.636099 4.024572 4.805908 19 C 3.891216 3.793854 4.984428 5.505615 4.997092 20 C 4.596146 4.735734 6.050038 6.630817 6.059443 21 C 4.612579 5.211693 6.575914 7.405849 7.067920 22 H 5.458190 6.083822 7.468429 8.283495 7.887571 23 H 5.030525 5.695361 6.999679 7.859772 7.589607 24 H 3.766309 4.577894 5.943189 6.907968 6.738233 25 H 4.534403 4.544343 5.860545 6.369004 5.712279 26 H 5.645890 5.683538 6.946359 7.404782 6.704834 27 H 3.158196 3.284921 4.451272 5.169313 4.931973 28 H 4.400090 3.930000 4.944613 5.195203 4.489735 29 Br 5.787105 5.823002 6.805306 7.274977 6.838246 6 7 8 9 10 6 C 0.000000 7 C 1.427337 0.000000 8 O 2.379735 1.307648 0.000000 9 C 1.505484 2.522578 2.827011 0.000000 10 H 2.166725 2.905491 2.954531 1.095231 0.000000 11 H 2.152822 2.754617 2.679209 1.093456 1.748984 12 H 2.155075 3.435088 3.895231 1.093602 1.768661 13 H 2.140174 3.422442 4.514898 2.718649 3.399183 14 H 3.410948 3.920712 5.228157 4.681470 5.306718 15 H 3.880229 3.422173 4.518356 5.385517 5.891071 16 H 4.104189 2.738746 2.655777 5.136626 5.471960 17 H 4.237129 2.917882 2.990813 5.347303 5.415587 18 H 4.594375 3.433228 3.897015 5.928246 6.288028 19 C 3.810155 2.991249 2.148569 3.928378 3.396745 20 C 4.747468 3.873879 2.671836 4.623870 4.160913 21 C 5.830910 4.704288 3.540961 5.950404 5.590473 22 H 6.600674 5.515556 4.275097 6.582944 6.252571 23 H 6.419051 5.302831 4.260445 6.590470 6.112000 24 H 5.588418 4.309778 3.256419 5.949241 5.761931 25 H 4.347219 3.542790 2.250183 4.117559 3.851159 26 H 5.379222 4.709840 3.554764 4.996682 4.357295 27 H 3.922206 2.890899 2.329380 4.414305 4.016011 28 H 3.326476 2.913648 2.341442 3.219356 2.503051 29 Br 5.861546 5.251104 4.640492 5.873283 5.032442 11 12 13 14 15 11 H 0.000000 12 H 1.780309 0.000000 13 H 3.566414 2.368780 0.000000 14 H 5.397233 4.698362 2.481404 0.000000 15 H 5.852298 5.870635 4.284651 2.481218 0.000000 16 H 5.010647 6.072822 5.853472 5.411051 3.585735 17 H 5.518015 6.295307 5.884522 5.285225 3.372206 18 H 6.076737 6.732536 5.873273 4.704718 2.378249 19 C 3.996184 4.970322 5.773844 6.536809 5.754559 20 C 4.339433 5.676600 6.820663 7.700083 6.806034 21 C 5.631848 7.031627 7.941672 8.462014 7.147413 22 H 6.113280 7.642018 8.732709 9.352586 8.047970 23 H 6.407484 7.661764 8.464795 8.882168 7.502426 24 H 5.638028 7.041399 7.691153 7.944458 6.414883 25 H 3.617180 5.155979 6.443777 7.451630 6.677594 26 H 4.716254 5.971540 7.357280 8.459540 7.747444 27 H 4.594317 5.445567 5.817464 6.163792 5.078412 28 H 3.468723 4.180333 5.122836 6.189781 5.823333 29 Br 6.143717 6.756562 7.486385 8.177074 7.432919 16 17 18 19 20 16 H 0.000000 17 H 1.750867 0.000000 18 H 1.781390 1.768197 0.000000 19 C 3.916856 3.378445 4.941060 0.000000 20 C 4.266176 4.166070 5.648492 1.495408 0.000000 21 C 4.155836 4.056489 5.530940 2.534344 1.527711 22 H 4.846077 5.002212 6.346359 3.474722 2.172053 23 H 4.750562 4.271281 5.881667 2.809408 2.167682 24 H 3.222228 3.282623 4.609784 2.798862 2.167784 25 H 4.044965 4.364002 5.598373 2.081846 1.094004 26 H 5.353404 5.172260 6.703252 2.118828 1.092096 27 H 3.367607 2.461118 4.132959 1.072383 2.248965 28 H 4.543620 4.007906 5.441059 1.072474 2.241430 29 Br 6.018095 4.939697 6.677591 2.520835 3.151088 21 22 23 24 25 21 C 0.000000 22 H 1.094071 0.000000 23 H 1.091680 1.772050 0.000000 24 H 1.092968 1.767584 1.774810 0.000000 25 H 2.160593 2.509469 3.069444 2.498235 0.000000 26 H 2.165391 2.502080 2.523209 3.072396 1.762185 27 H 2.730555 3.798123 2.828833 2.669253 2.838319 28 H 3.527045 4.379801 3.790141 3.840561 2.587073 29 Br 3.649364 4.482249 3.105039 4.265249 4.148469 26 27 28 29 26 H 0.000000 27 H 3.017399 0.000000 28 H 2.529728 1.834911 0.000000 29 Br 2.979069 2.686207 2.698326 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 -1.660808 2.409075 -0.819734 2 6 0 -2.335356 1.084026 -0.582213 3 6 0 -3.451134 0.699557 -1.317483 4 6 0 -4.087324 -0.520182 -1.094117 5 6 0 -3.588829 -1.366063 -0.105216 6 6 0 -2.475220 -1.021752 0.653289 7 6 0 -1.812822 0.222492 0.428847 8 8 0 -0.780411 0.573005 1.150798 9 6 0 -1.954857 -1.931482 1.734075 10 1 0 -0.979527 -2.356952 1.474776 11 1 0 -1.807207 -1.382069 2.667880 12 1 0 -2.644306 -2.760960 1.914604 13 1 0 -4.081074 -2.317089 0.084359 14 1 0 -4.956584 -0.804286 -1.676970 15 1 0 -3.835556 1.372105 -2.080775 16 1 0 -1.473283 2.923217 0.126308 17 1 0 -0.684311 2.284290 -1.300167 18 1 0 -2.269187 3.051379 -1.462234 19 6 0 1.173534 0.051496 0.425211 20 6 0 1.851612 0.689908 1.595205 21 6 0 2.422307 2.075921 1.299951 22 1 0 2.889828 2.501780 2.192732 23 1 0 3.174956 2.021192 0.511097 24 1 0 1.629302 2.756674 0.980109 25 1 0 1.094154 0.758982 2.381545 26 1 0 2.638063 0.023665 1.956162 27 1 0 0.913529 0.617865 -0.447503 28 1 0 0.845883 -0.968633 0.471924 29 35 0 3.180057 -0.761805 -0.865918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8316237 0.2459972 0.2358304 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 1037.0676971166 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.02D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999960 -0.008826 0.001095 -0.000698 Ang= -1.02 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. SCF Done: E(RB3LYP) = -3078.38697027 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 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 -0.000087052 0.000211057 0.000494638 2 6 -0.000182623 0.000199991 -0.000092980 3 6 0.000120487 -0.000290842 0.000096769 4 6 0.000072996 0.000177277 -0.000093203 5 6 -0.000102281 -0.000261445 -0.000026587 6 6 0.000083390 -0.000059315 0.000161496 7 6 -0.000141954 -0.000807983 -0.000063041 8 8 0.000753514 0.001299095 0.000197275 9 6 0.000010740 0.000051603 0.000025671 10 1 -0.000073994 -0.000003861 -0.000054638 11 1 0.000036942 -0.000047042 0.000014775 12 1 0.000021376 0.000074223 -0.000022681 13 1 0.000005353 0.000014366 -0.000009308 14 1 0.000007962 0.000013469 0.000000751 15 1 -0.000008066 0.000024364 0.000007249 16 1 0.000074472 -0.000079960 -0.000115164 17 1 -0.000038911 -0.000143069 -0.000450933 18 1 0.000070333 0.000051716 0.000010014 19 6 0.000065272 -0.000388115 -0.000125112 20 6 -0.000440059 0.000114645 -0.000237187 21 6 -0.000041090 -0.000076172 0.000095955 22 1 0.000040860 -0.000023981 0.000001337 23 1 -0.000030666 0.000055367 -0.000017402 24 1 0.000010554 0.000038102 0.000022748 25 1 -0.000067410 -0.000003454 0.000153379 26 1 0.000121603 0.000013213 0.000002881 27 1 0.000071075 -0.000234602 0.000156091 28 1 -0.000358749 -0.000102301 -0.000140021 29 35 0.000005927 0.000183654 0.000007229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299095 RMS 0.000231954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471512 RMS 0.000101188 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00957 0.00240 0.00345 0.00632 0.00763 Eigenvalues --- 0.00823 0.01145 0.01500 0.01644 0.01795 Eigenvalues --- 0.02014 0.02154 0.02168 0.02175 0.02229 Eigenvalues --- 0.02249 0.02431 0.03177 0.03629 0.03832 Eigenvalues --- 0.04074 0.04866 0.05058 0.05362 0.05548 Eigenvalues --- 0.05604 0.06992 0.07069 0.07095 0.07121 Eigenvalues --- 0.07941 0.08391 0.11319 0.11548 0.11653 Eigenvalues --- 0.13315 0.14117 0.15094 0.15966 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16016 0.16762 0.18774 0.21463 Eigenvalues --- 0.22097 0.23563 0.24808 0.24943 0.28761 Eigenvalues --- 0.29676 0.30181 0.31179 0.31638 0.31708 Eigenvalues --- 0.32295 0.32734 0.34286 0.34298 0.34323 Eigenvalues --- 0.34498 0.34554 0.34572 0.34575 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37169 Eigenvalues --- 0.39655 0.43784 0.44981 0.46638 0.46777 Eigenvalues --- 0.59892 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52112 -0.43638 -0.26127 0.24120 0.23537 D63 D66 D64 D65 A46 1 0.22749 -0.19364 -0.18576 -0.17993 -0.14950 RFO step: Lambda0=1.156885972D-06 Lambda=-2.58580322D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00899537 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00005618 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84539 -0.00008 0.00000 -0.00028 -0.00028 2.84511 R2 2.06534 0.00005 0.00000 0.00017 0.00017 2.06551 R3 2.07003 0.00004 0.00000 -0.00000 0.00000 2.07004 R4 2.06619 0.00005 0.00000 0.00021 0.00021 2.06640 R5 2.62760 0.00012 0.00000 0.00040 0.00040 2.62800 R6 2.69743 -0.00010 0.00000 0.00005 0.00005 2.69748 R7 2.63371 -0.00008 0.00000 -0.00021 -0.00021 2.63350 R8 2.05513 -0.00001 0.00000 -0.00002 -0.00002 2.05511 R9 2.63340 0.00008 0.00000 0.00025 0.00025 2.63364 R10 2.04933 0.00001 0.00000 0.00003 0.00003 2.04936 R11 2.62802 -0.00004 0.00000 -0.00013 -0.00013 2.62788 R12 2.05511 -0.00001 0.00000 -0.00001 -0.00001 2.05510 R13 2.69728 0.00008 0.00000 0.00043 0.00043 2.69771 R14 2.84495 -0.00001 0.00000 -0.00005 -0.00005 2.84490 R15 2.47110 -0.00013 0.00000 -0.00028 -0.00028 2.47082 R16 4.06021 -0.00002 0.00000 0.00258 0.00257 4.06278 R17 4.25223 0.00022 0.00000 -0.00697 -0.00696 4.24527 R18 4.40189 -0.00020 0.00000 -0.00729 -0.00728 4.39461 R19 4.42468 -0.00008 0.00000 0.00382 0.00381 4.42849 R20 2.06969 0.00003 0.00000 0.00021 0.00021 2.06990 R21 2.06633 0.00000 0.00000 -0.00004 -0.00004 2.06629 R22 2.06661 -0.00003 0.00000 -0.00009 -0.00009 2.06652 R23 4.65084 0.00012 0.00000 0.01631 0.01631 4.66715 R24 2.82591 0.00007 0.00000 0.00096 0.00095 2.82687 R25 2.02651 0.00010 0.00000 -0.00006 -0.00007 2.02644 R26 2.02668 -0.00004 0.00000 0.00016 0.00016 2.02685 R27 4.76369 0.00018 0.00000 -0.00590 -0.00590 4.75779 R28 2.88695 -0.00010 0.00000 -0.00039 -0.00039 2.88657 R29 2.06737 0.00005 0.00000 0.00020 0.00020 2.06757 R30 2.06376 -0.00009 0.00000 -0.00030 -0.00030 2.06346 R31 2.06749 -0.00002 0.00000 -0.00006 -0.00006 2.06744 R32 2.06298 0.00006 0.00000 0.00024 0.00024 2.06322 R33 2.06541 -0.00002 0.00000 -0.00011 -0.00011 2.06530 A1 1.93296 0.00001 0.00000 0.00043 0.00043 1.93339 A2 1.94797 0.00034 0.00000 0.00211 0.00209 1.95006 A3 1.93948 -0.00011 0.00000 -0.00076 -0.00076 1.93872 A4 1.85488 -0.00016 0.00000 0.00013 0.00014 1.85502 A5 1.90474 -0.00002 0.00000 -0.00091 -0.00092 1.90382 A6 1.88095 -0.00007 0.00000 -0.00105 -0.00104 1.87991 A7 2.11695 -0.00005 0.00000 -0.00067 -0.00067 2.11628 A8 2.07017 0.00003 0.00000 0.00057 0.00056 2.07073 A9 2.09603 0.00002 0.00000 0.00008 0.00008 2.09611 A10 2.12180 -0.00001 0.00000 0.00013 0.00013 2.12192 A11 2.07578 0.00000 0.00000 -0.00006 -0.00006 2.07572 A12 2.08559 0.00000 0.00000 -0.00006 -0.00006 2.08554 A13 2.07337 -0.00001 0.00000 -0.00015 -0.00015 2.07322 A14 2.10486 0.00000 0.00000 0.00003 0.00003 2.10489 A15 2.10495 0.00001 0.00000 0.00011 0.00011 2.10507 A16 2.12141 0.00001 0.00000 0.00007 0.00007 2.12148 A17 2.08588 -0.00001 0.00000 -0.00005 -0.00005 2.08583 A18 2.07588 -0.00000 0.00000 -0.00001 -0.00001 2.07587 A19 2.09633 -0.00001 0.00000 0.00018 0.00018 2.09651 A20 2.11616 0.00006 0.00000 0.00026 0.00026 2.11642 A21 2.07059 -0.00005 0.00000 -0.00042 -0.00042 2.07016 A22 2.05741 -0.00001 0.00000 -0.00031 -0.00031 2.05710 A23 2.11565 -0.00010 0.00000 0.00037 0.00037 2.11602 A24 2.10976 0.00010 0.00000 -0.00006 -0.00006 2.10970 A25 2.05612 0.00047 0.00000 0.00901 0.00901 2.06513 A26 1.77265 0.00041 0.00000 0.00785 0.00785 1.78050 A27 1.78423 0.00047 0.00000 0.00872 0.00872 1.79295 A28 0.98503 -0.00006 0.00000 0.00003 0.00003 0.98506 A29 1.33654 0.00001 0.00000 0.00229 0.00228 1.33882 A30 1.19649 -0.00016 0.00000 -0.00279 -0.00279 1.19370 A31 0.80743 0.00007 0.00000 0.00039 0.00039 0.80782 A32 1.95259 0.00005 0.00000 0.00029 0.00029 1.95288 A33 1.93492 -0.00004 0.00000 -0.00046 -0.00046 1.93446 A34 1.93792 -0.00003 0.00000 -0.00007 -0.00007 1.93785 A35 1.85160 -0.00001 0.00000 -0.00012 -0.00012 1.85148 A36 1.88163 0.00000 0.00000 0.00004 0.00004 1.88167 A37 1.90208 0.00003 0.00000 0.00033 0.00033 1.90241 A38 2.09894 -0.00016 0.00000 -0.00532 -0.00533 2.09362 A39 1.61534 0.00014 0.00000 -0.00307 -0.00309 1.61225 A40 2.91820 -0.00018 0.00000 0.00190 0.00188 2.92009 A41 2.11903 0.00010 0.00000 0.00105 0.00103 2.12007 A42 2.10660 -0.00024 0.00000 -0.00203 -0.00203 2.10456 A43 1.74928 0.00004 0.00000 0.00095 0.00095 1.75023 A44 2.05301 0.00014 0.00000 0.00021 0.00020 2.05320 A45 1.51734 0.00000 0.00000 0.00274 0.00276 1.52010 A46 1.52939 -0.00003 0.00000 0.00389 0.00388 1.53326 A47 1.98832 0.00007 0.00000 0.00001 0.00001 1.98833 A48 1.84977 -0.00016 0.00000 -0.00230 -0.00231 1.84746 A49 1.90148 0.00000 0.00000 0.00026 0.00026 1.90173 A50 1.91801 0.00005 0.00000 0.00073 0.00073 1.91874 A51 1.92660 -0.00003 0.00000 0.00029 0.00029 1.92689 A52 1.87502 0.00006 0.00000 0.00099 0.00099 1.87601 A53 1.93378 0.00002 0.00000 0.00030 0.00030 1.93408 A54 1.93021 -0.00000 0.00000 0.00018 0.00018 1.93039 A55 1.92900 -0.00003 0.00000 -0.00040 -0.00040 1.92861 A56 1.89079 -0.00000 0.00000 -0.00009 -0.00009 1.89070 A57 1.88221 0.00000 0.00000 0.00002 0.00002 1.88222 A58 1.89652 0.00001 0.00000 -0.00002 -0.00002 1.89650 A59 1.75020 0.00007 0.00000 0.00116 0.00114 1.75133 A60 1.34758 -0.00001 0.00000 0.00047 0.00046 1.34804 A61 2.49304 0.00004 0.00000 0.00530 0.00527 2.49831 A62 3.10919 0.00042 0.00000 0.01014 0.01013 3.11932 A63 3.33421 -0.00004 0.00000 0.00120 0.00120 3.33541 D1 2.31527 -0.00015 0.00000 -0.00182 -0.00181 2.31346 D2 -0.81733 -0.00013 0.00000 0.00178 0.00178 -0.81554 D3 -1.90503 -0.00012 0.00000 -0.00002 -0.00001 -1.90504 D4 1.24556 -0.00011 0.00000 0.00358 0.00359 1.24915 D5 0.19512 -0.00006 0.00000 -0.00044 -0.00043 0.19469 D6 -2.93747 -0.00004 0.00000 0.00316 0.00316 -2.93431 D7 -0.82440 0.00002 0.00000 -0.00764 -0.00763 -0.83203 D8 1.28468 0.00012 0.00000 -0.00581 -0.00580 1.27888 D9 -2.95854 -0.00001 0.00000 -0.00731 -0.00730 -2.96585 D10 -3.13123 -0.00001 0.00000 0.00161 0.00160 -3.12963 D11 0.00535 0.00003 0.00000 0.00328 0.00327 0.00862 D12 0.00123 -0.00003 0.00000 -0.00204 -0.00204 -0.00081 D13 3.13781 0.00001 0.00000 -0.00037 -0.00037 3.13744 D14 3.12702 -0.00001 0.00000 -0.00279 -0.00278 3.12423 D15 0.01428 -0.00007 0.00000 -0.00288 -0.00287 0.01140 D16 -0.00569 0.00001 0.00000 0.00077 0.00077 -0.00491 D17 -3.11843 -0.00005 0.00000 0.00068 0.00068 -3.11775 D18 0.00377 0.00005 0.00000 0.00285 0.00285 0.00662 D19 -3.14150 0.00002 0.00000 0.00124 0.00124 -3.14026 D20 -3.13278 0.00001 0.00000 0.00117 0.00117 -3.13161 D21 0.00514 -0.00001 0.00000 -0.00044 -0.00044 0.00470 D22 -0.00421 -0.00006 0.00000 -0.00245 -0.00245 -0.00666 D23 3.13302 -0.00000 0.00000 -0.00060 -0.00060 3.13242 D24 3.14106 -0.00004 0.00000 -0.00084 -0.00084 3.14022 D25 -0.00490 0.00002 0.00000 0.00102 0.00102 -0.00389 D26 -0.00035 0.00005 0.00000 0.00126 0.00126 0.00090 D27 3.12528 0.00006 0.00000 0.00262 0.00262 3.12790 D28 -3.13761 -0.00001 0.00000 -0.00059 -0.00059 -3.13819 D29 -0.01197 0.00000 0.00000 0.00077 0.00077 -0.01120 D30 0.00526 -0.00002 0.00000 -0.00039 -0.00039 0.00487 D31 3.11810 0.00003 0.00000 -0.00029 -0.00029 3.11781 D32 -3.12079 -0.00004 0.00000 -0.00172 -0.00172 -3.12251 D33 -0.00794 0.00002 0.00000 -0.00162 -0.00162 -0.00957 D34 1.95112 0.00007 0.00000 -0.00038 -0.00038 1.95074 D35 -2.26903 0.00006 0.00000 -0.00064 -0.00064 -2.26967 D36 -0.15197 0.00005 0.00000 -0.00058 -0.00058 -0.15256 D37 -1.20620 0.00008 0.00000 0.00097 0.00096 -1.20524 D38 0.85683 0.00007 0.00000 0.00070 0.00070 0.85754 D39 2.97389 0.00006 0.00000 0.00077 0.00077 2.97465 D40 -1.56872 0.00010 0.00000 0.00227 0.00228 -1.56644 D41 -1.15902 0.00019 0.00000 0.00350 0.00352 -1.15550 D42 -1.98517 0.00003 0.00000 0.00158 0.00157 -1.98360 D43 1.60259 0.00004 0.00000 0.00218 0.00219 1.60478 D44 2.01228 0.00012 0.00000 0.00341 0.00343 2.01571 D45 1.18614 -0.00003 0.00000 0.00149 0.00148 1.18762 D46 3.13340 0.00013 0.00000 0.00119 0.00120 3.13460 D47 0.04905 0.00008 0.00000 0.01856 0.01858 0.06763 D48 -0.19706 -0.00003 0.00000 -0.00489 -0.00488 -0.20195 D49 3.00177 -0.00007 0.00000 0.01249 0.01250 3.01427 D50 0.27518 0.00004 0.00000 0.00707 0.00708 0.28226 D51 -0.07959 0.00005 0.00000 0.00889 0.00891 -0.07068 D52 0.75713 0.00012 0.00000 0.00850 0.00850 0.76563 D53 1.04685 -0.00009 0.00000 -0.00585 -0.00586 1.04099 D54 -2.28736 -0.00005 0.00000 -0.00706 -0.00706 -2.29442 D55 2.72126 0.00018 0.00000 -0.00109 -0.00109 2.72017 D56 -0.12776 0.00007 0.00000 0.00881 0.00880 -0.11896 D57 -0.39154 -0.00007 0.00000 0.00964 0.00964 -0.38190 D58 -1.75440 0.00002 0.00000 0.00890 0.00888 -1.74552 D59 0.35657 0.00002 0.00000 0.00823 0.00821 0.36479 D60 2.36940 0.00001 0.00000 0.00831 0.00830 2.37770 D61 -0.24305 -0.00003 0.00000 0.00102 0.00101 -0.24203 D62 1.86793 -0.00003 0.00000 0.00036 0.00035 1.86827 D63 -2.40243 -0.00004 0.00000 0.00044 0.00043 -2.40200 D64 3.00333 -0.00003 0.00000 0.00984 0.00983 3.01316 D65 -1.16888 -0.00003 0.00000 0.00917 0.00916 -1.15972 D66 0.84395 -0.00005 0.00000 0.00925 0.00925 0.85319 D67 1.37431 0.00002 0.00000 0.00510 0.00511 1.37943 D68 -2.79790 0.00002 0.00000 0.00443 0.00445 -2.79345 D69 -0.78507 0.00001 0.00000 0.00451 0.00453 -0.78054 D70 -1.29783 0.00005 0.00000 0.00541 0.00542 -1.29241 D71 1.74208 0.00004 0.00000 -0.00328 -0.00328 1.73880 D72 -3.04518 -0.00001 0.00000 0.00256 0.00255 -3.04263 D73 3.12421 -0.00008 0.00000 -0.00476 -0.00477 3.11944 D74 -1.06209 -0.00007 0.00000 -0.00456 -0.00456 -1.06665 D75 1.03885 -0.00008 0.00000 -0.00472 -0.00472 1.03413 D76 1.05175 0.00004 0.00000 -0.00235 -0.00234 1.04940 D77 -3.13455 0.00005 0.00000 -0.00214 -0.00214 -3.13669 D78 -1.03361 0.00004 0.00000 -0.00230 -0.00230 -1.03591 D79 -1.01324 -0.00004 0.00000 -0.00420 -0.00420 -1.01744 D80 1.08365 -0.00004 0.00000 -0.00399 -0.00399 1.07965 D81 -3.09860 -0.00004 0.00000 -0.00415 -0.00415 -3.10275 D82 -0.34522 -0.00000 0.00000 -0.00889 -0.00889 -0.35411 D83 1.81061 0.00001 0.00000 -0.00989 -0.00989 1.80072 D84 -2.37600 0.00005 0.00000 -0.00852 -0.00852 -2.38452 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.040859 0.001800 NO RMS Displacement 0.009011 0.001200 NO Predicted change in Energy=-1.239083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008143 0.122569 0.003292 2 6 0 0.003229 0.048553 1.506995 3 6 0 1.196502 -0.035231 2.216266 4 6 0 1.214351 -0.118236 3.607265 5 6 0 0.002103 -0.124613 4.294807 6 6 0 -1.214287 -0.042510 3.625877 7 6 0 -1.243806 0.050072 2.201624 8 8 0 -2.379593 0.101337 1.555932 9 6 0 -2.520506 -0.067521 4.373920 10 1 0 -3.038454 0.896314 4.323645 11 1 0 -3.203959 -0.801727 3.938683 12 1 0 -2.363951 -0.308501 5.429040 13 1 0 0.002059 -0.197664 5.379862 14 1 0 2.154257 -0.181716 4.144505 15 1 0 2.135470 -0.038806 1.667615 16 1 0 -0.732472 -0.581597 -0.414072 17 1 0 -0.305269 1.115375 -0.351661 18 1 0 0.980946 -0.095764 -0.408731 19 6 0 -3.218175 2.032118 1.118819 20 6 0 -4.397852 1.431132 0.422448 21 6 0 -4.285390 1.433722 -1.100910 22 1 0 -5.162244 0.963927 -1.556261 23 1 0 -4.208068 2.455157 -1.478710 24 1 0 -3.402200 0.874875 -1.420462 25 1 0 -4.469647 0.402919 0.789466 26 1 0 -5.301687 1.956142 0.738312 27 1 0 -2.298256 2.220113 0.600811 28 1 0 -3.233904 2.192628 2.179185 29 35 0 -3.729150 4.481169 0.836085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505567 0.000000 3 C 2.524544 1.390678 0.000000 4 C 3.813279 2.430178 1.393587 0.000000 5 C 4.298640 2.793185 2.398939 1.393664 0.000000 6 C 3.821669 2.445464 2.792661 2.429889 1.390616 7 C 2.522851 1.427447 2.441842 2.836669 2.442176 8 O 2.834592 2.383908 3.639113 4.143984 3.636614 9 C 5.044847 3.821252 4.297983 3.813068 2.524495 10 H 5.333565 4.231318 4.821169 4.430448 3.207509 11 H 5.153141 4.113652 4.787305 4.483131 3.296080 12 H 5.930800 4.594938 4.803479 4.019864 2.630306 13 H 5.386107 3.880685 3.385471 2.148967 1.087511 14 H 4.681689 3.411218 2.157976 1.084473 2.158151 15 H 2.718656 2.140067 1.087517 2.148724 3.385374 16 H 1.093021 2.151475 3.307285 4.491767 4.787690 17 H 1.095417 2.165152 3.189586 4.416349 4.818891 18 H 1.093494 2.155636 2.634528 4.022835 4.804397 19 C 3.898086 3.802979 4.996768 5.519390 5.010846 20 C 4.599736 4.738911 6.055147 6.636296 6.064249 21 C 4.607952 5.206929 6.573630 7.404230 7.065746 22 H 5.450215 6.074830 7.460826 8.276112 7.879746 23 H 5.027590 5.695718 7.004588 7.867154 7.596990 24 H 3.756682 4.566153 5.933139 6.897597 6.727002 25 H 4.538908 4.543902 5.859435 6.365487 5.706335 26 H 5.650119 5.689631 6.955312 7.415705 6.716278 27 H 3.162489 3.291455 4.462018 5.181220 4.943177 28 H 4.407401 3.940549 4.959156 5.212147 4.507461 29 Br 5.791099 5.833426 6.823842 7.298778 6.862816 6 7 8 9 10 6 C 0.000000 7 C 1.427564 0.000000 8 O 2.379769 1.307500 0.000000 9 C 1.505457 2.522431 2.826557 0.000000 10 H 2.166993 2.905144 2.954035 1.095343 0.000000 11 H 2.152453 2.754112 2.678172 1.093434 1.748980 12 H 2.154965 3.435042 3.894763 1.093554 1.768738 13 H 2.140101 3.422681 4.514875 2.718858 3.399574 14 H 3.411077 3.921141 5.228444 4.681782 5.306458 15 H 3.880165 3.422364 4.518618 5.385446 5.890539 16 H 4.104137 2.739038 2.657126 5.136750 5.472452 17 H 4.241205 2.921470 2.994997 5.351414 5.420035 18 H 4.593467 3.432891 3.897688 5.927454 6.287700 19 C 3.821647 2.999850 2.149930 3.935848 3.404887 20 C 4.750649 3.875668 2.669553 4.624340 4.165733 21 C 5.826958 4.698132 3.530739 5.944939 5.591909 22 H 6.591952 5.505541 4.262975 6.573409 6.252067 23 H 6.423229 5.302466 4.253568 6.592803 6.120891 24 H 5.576208 4.296332 3.240835 5.936359 5.755652 25 H 4.340623 3.539031 2.246498 4.107161 3.844759 26 H 5.388829 4.716013 3.556324 5.004780 4.370362 27 H 3.930073 2.895435 2.325528 4.418032 4.019928 28 H 3.341798 2.924302 2.343457 3.230181 2.513432 29 Br 5.879723 5.260823 4.639226 5.887927 5.048893 11 12 13 14 15 11 H 0.000000 12 H 1.780464 0.000000 13 H 3.566572 2.369114 0.000000 14 H 5.397894 4.698968 2.481596 0.000000 15 H 5.852291 5.870762 4.284561 2.481081 0.000000 16 H 5.010307 6.072747 5.852914 5.410521 3.585127 17 H 5.521299 6.299373 5.888028 5.286514 3.371471 18 H 6.075510 6.731505 5.871661 4.702766 2.376422 19 C 3.997813 4.978574 5.787773 6.551249 5.766404 20 C 4.333006 5.677063 6.825551 7.706175 6.811421 21 C 5.618204 7.026202 7.940027 8.461269 7.145664 22 H 6.094819 7.631772 8.725200 9.345717 8.040863 23 H 6.400287 7.665219 8.473644 8.891166 7.507309 24 H 5.618783 7.028088 7.680086 7.934700 6.405999 25 H 3.601486 5.144485 6.436504 7.448100 6.677862 26 H 4.716850 5.980120 7.369707 8.471345 7.755948 27 H 4.592733 5.450687 5.828929 6.176684 5.089078 28 H 3.473167 4.192138 5.140942 6.207437 5.837053 29 Br 6.149059 6.774950 7.513941 8.203818 7.450865 16 17 18 19 20 16 H 0.000000 17 H 1.751031 0.000000 18 H 1.780973 1.767615 0.000000 19 C 3.919180 3.389358 4.949131 0.000000 20 C 4.264487 4.177103 5.652764 1.495913 0.000000 21 C 4.142038 4.062521 5.527452 2.534605 1.527505 22 H 4.828677 5.006416 6.338656 3.475124 2.172064 23 H 4.736570 4.277510 5.880299 2.811763 2.167729 24 H 3.203369 3.284989 4.601924 2.796610 2.167271 25 H 4.047747 4.376279 5.602975 2.080612 1.094111 26 H 5.352180 5.182579 6.708018 2.119335 1.091935 27 H 3.366191 2.469747 4.139520 1.072345 2.250024 28 H 4.547358 4.017781 5.449679 1.072561 2.240709 29 Br 6.014530 4.945935 6.684526 2.517715 3.149760 21 22 23 24 25 21 C 0.000000 22 H 1.094041 0.000000 23 H 1.091807 1.772070 0.000000 24 H 1.092908 1.767520 1.774854 0.000000 25 H 2.161024 2.509353 3.069972 2.499194 0.000000 26 H 2.165299 2.503797 2.521945 3.072051 1.762784 27 H 2.731843 3.799130 2.833203 2.667190 2.837732 28 H 3.527121 4.379698 3.794485 3.836959 2.580976 29 Br 3.653531 4.488660 3.113256 4.266645 4.145194 26 27 28 29 26 H 0.000000 27 H 3.018142 0.000000 28 H 2.531356 1.835063 0.000000 29 Br 2.976272 2.686110 2.699372 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 -1.660313 2.413172 -0.801241 2 6 0 -2.337465 1.087684 -0.574792 3 6 0 -3.458932 0.715753 -1.308252 4 6 0 -4.099366 -0.503356 -1.094467 5 6 0 -3.601412 -1.360296 -0.114674 6 6 0 -2.482717 -1.028665 0.641868 7 6 0 -1.814830 0.214452 0.426170 8 8 0 -0.777747 0.552885 1.146918 9 6 0 -1.960725 -1.951561 1.710601 10 1 0 -0.988528 -2.378795 1.442121 11 1 0 -1.805712 -1.411843 2.648829 12 1 0 -2.652962 -2.779665 1.886412 13 1 0 -4.097222 -2.310834 0.067892 14 1 0 -4.972236 -0.777953 -1.676511 15 1 0 -3.843400 1.397306 -2.063476 16 1 0 -1.466999 2.917159 0.149192 17 1 0 -0.686787 2.293185 -1.288875 18 1 0 -2.270962 3.063912 -1.433203 19 6 0 1.179923 0.039716 0.421395 20 6 0 1.850100 0.665803 1.603188 21 6 0 2.409433 2.060907 1.330963 22 1 0 2.867065 2.478993 2.232463 23 1 0 3.167705 2.024443 0.546274 24 1 0 1.611854 2.738177 1.015336 25 1 0 1.088380 0.715687 2.387006 26 1 0 2.641003 0.000785 1.956097 27 1 0 0.917421 0.616265 -0.443826 28 1 0 0.853609 -0.981392 0.456659 29 35 0 3.191931 -0.747148 -0.871494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344100 0.2449274 0.2350219 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 1036.5979984313 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005771 0.000410 -0.000263 Ang= -0.66 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. SCF Done: E(RB3LYP) = -3078.38698939 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0017 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 0.000062411 0.000150048 0.000241093 2 6 -0.000072699 -0.000053075 -0.000025176 3 6 -0.000004802 -0.000045970 0.000024435 4 6 0.000025732 -0.000029842 -0.000032613 5 6 -0.000074200 -0.000073526 -0.000030135 6 6 0.000066042 0.000060926 0.000108652 7 6 -0.000248634 -0.000598324 -0.000090164 8 8 0.000936415 0.000823074 0.000368553 9 6 0.000017636 0.000011004 -0.000004433 10 1 -0.000007527 -0.000040965 -0.000081428 11 1 -0.000007220 -0.000064841 0.000049773 12 1 0.000004468 0.000051469 0.000011944 13 1 0.000003457 0.000005616 0.000004014 14 1 -0.000007140 -0.000006398 0.000003311 15 1 -0.000005815 0.000011500 -0.000007312 16 1 0.000050700 -0.000033563 -0.000045259 17 1 -0.000122011 -0.000101275 -0.000317110 18 1 0.000042093 0.000056026 0.000018406 19 6 -0.000232913 -0.000109538 -0.000290716 20 6 -0.000045234 0.000074621 -0.000064435 21 6 0.000000197 -0.000019213 0.000055090 22 1 0.000009793 -0.000013980 0.000005234 23 1 -0.000020295 0.000011756 0.000009156 24 1 0.000008143 0.000028846 0.000005488 25 1 -0.000197850 0.000030284 0.000012077 26 1 0.000059011 0.000020503 0.000062043 27 1 -0.000014571 -0.000147535 0.000097747 28 1 -0.000284356 -0.000044263 -0.000135468 29 35 0.000059172 0.000046635 0.000047233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936415 RMS 0.000178120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376635 RMS 0.000080694 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00994 0.00254 0.00347 0.00642 0.00755 Eigenvalues --- 0.00829 0.01112 0.01501 0.01646 0.01782 Eigenvalues --- 0.02013 0.02151 0.02168 0.02175 0.02232 Eigenvalues --- 0.02244 0.02433 0.03184 0.03632 0.03824 Eigenvalues --- 0.04074 0.04865 0.05033 0.05364 0.05548 Eigenvalues --- 0.05605 0.06937 0.07069 0.07087 0.07111 Eigenvalues --- 0.07849 0.08392 0.11317 0.11534 0.11651 Eigenvalues --- 0.13157 0.14085 0.15008 0.15965 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16016 0.16622 0.18699 0.21456 Eigenvalues --- 0.22097 0.23563 0.24806 0.24943 0.28760 Eigenvalues --- 0.29673 0.30175 0.31176 0.31634 0.31708 Eigenvalues --- 0.32291 0.32732 0.34286 0.34298 0.34323 Eigenvalues --- 0.34497 0.34552 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37167 Eigenvalues --- 0.39653 0.43783 0.44981 0.46635 0.46777 Eigenvalues --- 0.59877 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52267 -0.43289 -0.26068 0.23419 0.22789 D63 D66 D64 D65 A46 1 0.22054 -0.20336 -0.19602 -0.18972 -0.15178 RFO step: Lambda0=6.992291776D-07 Lambda=-2.49810656D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00955783 RMS(Int)= 0.00003724 Iteration 2 RMS(Cart)= 0.00006638 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84511 0.00001 0.00000 0.00005 0.00005 2.84516 R2 2.06551 0.00001 0.00000 0.00008 0.00008 2.06559 R3 2.07004 0.00006 0.00000 0.00015 0.00015 2.07019 R4 2.06640 0.00002 0.00000 0.00017 0.00017 2.06658 R5 2.62800 -0.00000 0.00000 0.00027 0.00027 2.62827 R6 2.69748 -0.00005 0.00000 -0.00021 -0.00021 2.69727 R7 2.63350 -0.00001 0.00000 -0.00021 -0.00021 2.63329 R8 2.05511 -0.00000 0.00000 -0.00004 -0.00004 2.05507 R9 2.63364 0.00002 0.00000 0.00008 0.00008 2.63373 R10 2.04936 -0.00000 0.00000 -0.00001 -0.00001 2.04935 R11 2.62788 -0.00006 0.00000 -0.00028 -0.00028 2.62760 R12 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05509 R13 2.69771 0.00005 0.00000 0.00017 0.00017 2.69787 R14 2.84490 -0.00002 0.00000 -0.00009 -0.00009 2.84481 R15 2.47082 -0.00027 0.00000 -0.00023 -0.00022 2.47059 R16 4.06278 0.00009 0.00000 -0.00596 -0.00597 4.05681 R17 4.24527 0.00026 0.00000 0.00140 0.00139 4.24666 R18 4.39461 -0.00011 0.00000 -0.01058 -0.01059 4.38402 R19 4.42849 -0.00002 0.00000 0.00367 0.00369 4.43218 R20 2.06990 -0.00003 0.00000 -0.00010 -0.00010 2.06980 R21 2.06629 0.00003 0.00000 0.00009 0.00009 2.06638 R22 2.06652 0.00000 0.00000 -0.00002 -0.00002 2.06650 R23 4.66715 0.00008 0.00000 0.01794 0.01794 4.68508 R24 2.82687 -0.00015 0.00000 -0.00034 -0.00034 2.82652 R25 2.02644 0.00002 0.00000 -0.00041 -0.00041 2.02603 R26 2.02685 -0.00005 0.00000 -0.00006 -0.00007 2.02678 R27 4.75779 0.00003 0.00000 0.00664 0.00664 4.76443 R28 2.88657 -0.00007 0.00000 -0.00073 -0.00073 2.88584 R29 2.06757 0.00003 0.00000 0.00003 0.00003 2.06760 R30 2.06346 -0.00002 0.00000 -0.00021 -0.00021 2.06324 R31 2.06744 -0.00000 0.00000 -0.00003 -0.00003 2.06740 R32 2.06322 0.00001 0.00000 0.00013 0.00013 2.06334 R33 2.06530 -0.00001 0.00000 -0.00010 -0.00010 2.06519 A1 1.93339 -0.00003 0.00000 0.00006 0.00005 1.93345 A2 1.95006 0.00023 0.00000 0.00335 0.00333 1.95340 A3 1.93872 -0.00006 0.00000 -0.00100 -0.00099 1.93774 A4 1.85502 -0.00012 0.00000 -0.00014 -0.00013 1.85488 A5 1.90382 0.00001 0.00000 -0.00098 -0.00098 1.90284 A6 1.87991 -0.00003 0.00000 -0.00137 -0.00137 1.87854 A7 2.11628 -0.00001 0.00000 -0.00118 -0.00117 2.11511 A8 2.07073 0.00003 0.00000 0.00154 0.00153 2.07226 A9 2.09611 -0.00002 0.00000 -0.00039 -0.00038 2.09572 A10 2.12192 0.00001 0.00000 0.00026 0.00026 2.12219 A11 2.07572 -0.00001 0.00000 -0.00029 -0.00029 2.07543 A12 2.08554 0.00001 0.00000 0.00002 0.00003 2.08556 A13 2.07322 0.00000 0.00000 0.00001 0.00001 2.07323 A14 2.10489 0.00001 0.00000 0.00005 0.00005 2.10494 A15 2.10507 -0.00001 0.00000 -0.00007 -0.00007 2.10500 A16 2.12148 -0.00001 0.00000 -0.00016 -0.00016 2.12132 A17 2.08583 -0.00000 0.00000 0.00006 0.00006 2.08589 A18 2.07587 0.00001 0.00000 0.00010 0.00010 2.07597 A19 2.09651 -0.00001 0.00000 0.00012 0.00012 2.09663 A20 2.11642 0.00002 0.00000 0.00009 0.00009 2.11651 A21 2.07016 -0.00002 0.00000 -0.00021 -0.00021 2.06995 A22 2.05710 0.00002 0.00000 0.00016 0.00016 2.05726 A23 2.11602 -0.00008 0.00000 0.00049 0.00049 2.11651 A24 2.10970 0.00006 0.00000 -0.00065 -0.00065 2.10906 A25 2.06513 0.00037 0.00000 0.00998 0.00999 2.07511 A26 1.78050 0.00035 0.00000 0.00895 0.00895 1.78944 A27 1.79295 0.00038 0.00000 0.00927 0.00927 1.80222 A28 0.98506 -0.00010 0.00000 -0.00063 -0.00064 0.98441 A29 1.33882 -0.00006 0.00000 0.00235 0.00234 1.34116 A30 1.19370 -0.00016 0.00000 -0.00405 -0.00407 1.18963 A31 0.80782 0.00003 0.00000 0.00092 0.00091 0.80873 A32 1.95288 -0.00004 0.00000 -0.00052 -0.00052 1.95236 A33 1.93446 0.00004 0.00000 0.00032 0.00032 1.93479 A34 1.93785 0.00000 0.00000 0.00008 0.00008 1.93793 A35 1.85148 -0.00000 0.00000 -0.00006 -0.00006 1.85142 A36 1.88167 0.00002 0.00000 0.00023 0.00023 1.88190 A37 1.90241 -0.00002 0.00000 -0.00005 -0.00005 1.90236 A38 2.09362 -0.00008 0.00000 -0.00611 -0.00612 2.08750 A39 1.61225 0.00013 0.00000 0.00078 0.00075 1.61300 A40 2.92009 -0.00023 0.00000 -0.00068 -0.00070 2.91939 A41 2.12007 0.00006 0.00000 0.00124 0.00124 2.12131 A42 2.10456 -0.00016 0.00000 -0.00241 -0.00241 2.10215 A43 1.75023 0.00009 0.00000 -0.00046 -0.00047 1.74976 A44 2.05320 0.00010 0.00000 0.00147 0.00147 2.05467 A45 1.52010 -0.00003 0.00000 -0.00172 -0.00171 1.51839 A46 1.53326 -0.00004 0.00000 -0.00036 -0.00036 1.53291 A47 1.98833 0.00002 0.00000 -0.00008 -0.00009 1.98825 A48 1.84746 -0.00006 0.00000 -0.00275 -0.00277 1.84469 A49 1.90173 -0.00002 0.00000 -0.00041 -0.00040 1.90133 A50 1.91874 0.00003 0.00000 0.00158 0.00159 1.92033 A51 1.92689 0.00001 0.00000 0.00084 0.00083 1.92772 A52 1.87601 0.00002 0.00000 0.00075 0.00075 1.87676 A53 1.93408 0.00000 0.00000 0.00024 0.00024 1.93431 A54 1.93039 -0.00002 0.00000 -0.00037 -0.00037 1.93002 A55 1.92861 0.00000 0.00000 -0.00002 -0.00002 1.92859 A56 1.89070 0.00001 0.00000 0.00005 0.00005 1.89075 A57 1.88222 0.00001 0.00000 0.00018 0.00018 1.88240 A58 1.89650 0.00001 0.00000 -0.00007 -0.00007 1.89643 A59 1.75133 0.00002 0.00000 -0.00273 -0.00276 1.74857 A60 1.34804 -0.00003 0.00000 0.00128 0.00126 1.34930 A61 2.49831 0.00004 0.00000 0.00378 0.00376 2.50207 A62 3.11932 0.00029 0.00000 0.01129 0.01128 3.13060 A63 3.33541 -0.00003 0.00000 0.00317 0.00316 3.33856 D1 2.31346 -0.00009 0.00000 -0.00303 -0.00303 2.31043 D2 -0.81554 -0.00010 0.00000 -0.00071 -0.00070 -0.81624 D3 -1.90504 -0.00011 0.00000 -0.00101 -0.00100 -1.90604 D4 1.24915 -0.00013 0.00000 0.00132 0.00133 1.25047 D5 0.19469 -0.00004 0.00000 -0.00116 -0.00115 0.19354 D6 -2.93431 -0.00005 0.00000 0.00117 0.00117 -2.93314 D7 -0.83203 0.00005 0.00000 -0.00627 -0.00626 -0.83829 D8 1.27888 0.00007 0.00000 -0.00434 -0.00434 1.27454 D9 -2.96585 0.00000 0.00000 -0.00621 -0.00620 -2.97205 D10 -3.12963 -0.00000 0.00000 0.00228 0.00227 -3.12736 D11 0.00862 -0.00001 0.00000 0.00195 0.00194 0.01056 D12 -0.00081 0.00002 0.00000 -0.00007 -0.00007 -0.00088 D13 3.13744 0.00001 0.00000 -0.00040 -0.00040 3.13704 D14 3.12423 0.00002 0.00000 -0.00152 -0.00151 3.12273 D15 0.01140 -0.00004 0.00000 -0.00180 -0.00179 0.00961 D16 -0.00491 0.00000 0.00000 0.00079 0.00079 -0.00412 D17 -3.11775 -0.00005 0.00000 0.00051 0.00051 -3.11723 D18 0.00662 -0.00002 0.00000 -0.00075 -0.00075 0.00586 D19 -3.14026 -0.00001 0.00000 -0.00058 -0.00058 -3.14084 D20 -3.13161 -0.00001 0.00000 -0.00042 -0.00043 -3.13204 D21 0.00470 -0.00000 0.00000 -0.00025 -0.00025 0.00444 D22 -0.00666 0.00001 0.00000 0.00085 0.00085 -0.00581 D23 3.13242 0.00001 0.00000 0.00039 0.00039 3.13281 D24 3.14022 -0.00000 0.00000 0.00068 0.00068 3.14089 D25 -0.00389 0.00000 0.00000 0.00022 0.00022 -0.00367 D26 0.00090 0.00001 0.00000 -0.00012 -0.00012 0.00079 D27 3.12790 0.00000 0.00000 -0.00033 -0.00033 3.12756 D28 -3.13819 0.00001 0.00000 0.00034 0.00034 -3.13785 D29 -0.01120 -0.00000 0.00000 0.00012 0.00012 -0.01108 D30 0.00487 -0.00002 0.00000 -0.00070 -0.00070 0.00417 D31 3.11781 0.00004 0.00000 -0.00040 -0.00040 3.11741 D32 -3.12251 -0.00001 0.00000 -0.00049 -0.00049 -3.12300 D33 -0.00957 0.00004 0.00000 -0.00019 -0.00019 -0.00976 D34 1.95074 0.00007 0.00000 0.00815 0.00815 1.95889 D35 -2.26967 0.00007 0.00000 0.00795 0.00796 -2.26172 D36 -0.15256 0.00007 0.00000 0.00816 0.00816 -0.14439 D37 -1.20524 0.00007 0.00000 0.00794 0.00794 -1.19730 D38 0.85754 0.00006 0.00000 0.00775 0.00774 0.86528 D39 2.97465 0.00006 0.00000 0.00795 0.00795 2.98261 D40 -1.56644 0.00007 0.00000 0.00167 0.00167 -1.56477 D41 -1.15550 0.00013 0.00000 0.00372 0.00375 -1.15176 D42 -1.98360 0.00002 0.00000 0.00102 0.00101 -1.98258 D43 1.60478 0.00001 0.00000 0.00137 0.00137 1.60615 D44 2.01571 0.00007 0.00000 0.00342 0.00345 2.01916 D45 1.18762 -0.00003 0.00000 0.00072 0.00071 1.18833 D46 3.13460 0.00009 0.00000 0.00249 0.00250 3.13710 D47 0.06763 0.00005 0.00000 0.02392 0.02392 0.09155 D48 -0.20195 -0.00002 0.00000 -0.00623 -0.00623 -0.20818 D49 3.01427 -0.00006 0.00000 0.01519 0.01519 3.02945 D50 0.28226 0.00000 0.00000 0.00863 0.00864 0.29090 D51 -0.07068 0.00001 0.00000 0.01065 0.01067 -0.06001 D52 0.76563 0.00006 0.00000 0.01073 0.01072 0.77635 D53 1.04099 -0.00004 0.00000 -0.00669 -0.00670 1.03429 D54 -2.29442 -0.00001 0.00000 -0.00986 -0.00986 -2.30427 D55 2.72017 0.00015 0.00000 -0.00211 -0.00211 2.71805 D56 -0.11896 0.00008 0.00000 0.00876 0.00875 -0.11021 D57 -0.38190 -0.00006 0.00000 0.01273 0.01274 -0.36916 D58 -1.74552 0.00001 0.00000 0.01126 0.01126 -1.73425 D59 0.36479 0.00002 0.00000 0.01128 0.01129 0.37608 D60 2.37770 -0.00000 0.00000 0.01054 0.01055 2.38825 D61 -0.24203 -0.00003 0.00000 0.00851 0.00850 -0.23353 D62 1.86827 -0.00002 0.00000 0.00854 0.00853 1.87681 D63 -2.40200 -0.00004 0.00000 0.00779 0.00779 -2.39421 D64 3.01316 -0.00002 0.00000 0.00520 0.00521 3.01837 D65 -1.15972 -0.00001 0.00000 0.00523 0.00524 -1.15448 D66 0.85319 -0.00003 0.00000 0.00448 0.00449 0.85768 D67 1.37943 0.00000 0.00000 0.00644 0.00643 1.38586 D68 -2.79345 0.00001 0.00000 0.00646 0.00646 -2.78699 D69 -0.78054 -0.00001 0.00000 0.00572 0.00572 -0.77482 D70 -1.29241 0.00005 0.00000 -0.00347 -0.00346 -1.29587 D71 1.73880 0.00002 0.00000 -0.00049 -0.00050 1.73831 D72 -3.04263 -0.00005 0.00000 -0.00195 -0.00194 -3.04456 D73 3.11944 -0.00002 0.00000 -0.00948 -0.00949 3.10996 D74 -1.06665 -0.00002 0.00000 -0.00950 -0.00951 -1.07616 D75 1.03413 -0.00003 0.00000 -0.00984 -0.00985 1.02428 D76 1.04940 0.00002 0.00000 -0.00703 -0.00702 1.04238 D77 -3.13669 0.00002 0.00000 -0.00705 -0.00704 3.13945 D78 -1.03591 0.00001 0.00000 -0.00739 -0.00738 -1.04329 D79 -1.01744 -0.00003 0.00000 -0.00944 -0.00944 -1.02688 D80 1.07965 -0.00003 0.00000 -0.00946 -0.00946 1.07020 D81 -3.10275 -0.00004 0.00000 -0.00980 -0.00980 -3.11255 D82 -0.35411 0.00000 0.00000 -0.01006 -0.01004 -0.36416 D83 1.80072 0.00001 0.00000 -0.01096 -0.01095 1.78977 D84 -2.38452 0.00005 0.00000 -0.00859 -0.00857 -2.39309 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.044989 0.001800 NO RMS Displacement 0.009578 0.001200 NO Predicted change in Energy=-1.220235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003268 0.132999 0.003620 2 6 0 0.005170 0.053367 1.507083 3 6 0 1.197722 -0.039697 2.216685 4 6 0 1.214663 -0.130703 3.607082 5 6 0 0.002131 -0.134788 4.294230 6 6 0 -1.213396 -0.043654 3.625211 7 6 0 -1.241939 0.056269 2.201344 8 8 0 -2.377548 0.115574 1.556269 9 6 0 -2.520128 -0.066629 4.372327 10 1 0 -3.037095 0.897541 4.319590 11 1 0 -3.203987 -0.801089 3.938043 12 1 0 -2.364540 -0.305732 5.428008 13 1 0 0.001297 -0.213645 5.378875 14 1 0 2.154017 -0.201894 4.144310 15 1 0 2.136836 -0.044552 1.668333 16 1 0 -0.728659 -0.567747 -0.417744 17 1 0 -0.294864 1.127421 -0.351641 18 1 0 0.986017 -0.088376 -0.406549 19 6 0 -3.222266 2.039857 1.117852 20 6 0 -4.401859 1.434676 0.425371 21 6 0 -4.286021 1.420967 -1.097288 22 1 0 -5.158492 0.940120 -1.549467 23 1 0 -4.214899 2.438819 -1.486013 24 1 0 -3.398142 0.865004 -1.408585 25 1 0 -4.474715 0.411048 0.804836 26 1 0 -5.304754 1.965050 0.734498 27 1 0 -2.302914 2.227556 0.599184 28 1 0 -3.240429 2.206214 2.177240 29 35 0 -3.736034 4.490259 0.820943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505595 0.000000 3 C 2.523859 1.390819 0.000000 4 C 3.812852 2.430381 1.393475 0.000000 5 C 4.298962 2.793492 2.398890 1.393708 0.000000 6 C 3.822504 2.445564 2.792391 2.429686 1.390467 7 C 2.523923 1.427336 2.441596 2.836538 2.442209 8 O 2.836940 2.384037 3.639068 4.143726 3.636204 9 C 5.045794 3.821145 4.297665 3.812920 2.524387 10 H 5.330688 4.228263 4.820197 4.431975 3.209866 11 H 5.157209 4.115623 4.787257 4.481452 3.293936 12 H 5.932291 4.595447 4.803444 4.019589 2.629791 13 H 5.386423 3.880990 3.385430 2.149043 1.087508 14 H 4.680956 3.411402 2.157903 1.084467 2.158146 15 H 2.717138 2.139997 1.087496 2.148621 3.385328 16 H 1.093062 2.151568 3.306055 4.490738 4.787923 17 H 1.095497 2.167595 3.191595 4.419619 4.823432 18 H 1.093586 2.155027 2.632214 4.020362 4.802865 19 C 3.903789 3.809723 5.006823 5.531179 5.021474 20 C 4.606499 4.743419 6.061179 6.642214 6.068477 21 C 4.605739 5.202634 6.571712 7.402453 7.062372 22 H 5.444250 6.065661 7.452879 8.267633 7.869959 23 H 5.027290 5.697191 7.010669 7.875418 7.603815 24 H 3.749043 4.554384 5.923094 6.886677 6.714428 25 H 4.551164 4.548677 5.862852 6.365147 5.702276 26 H 5.656531 5.696202 6.964057 7.426083 6.726369 27 H 3.167056 3.298278 4.473388 5.194438 4.954520 28 H 4.416114 3.951933 4.974219 5.230054 4.525056 29 Br 5.795453 5.844092 6.841823 7.322927 6.886847 6 7 8 9 10 6 C 0.000000 7 C 1.427654 0.000000 8 O 2.379312 1.307382 0.000000 9 C 1.505410 2.522308 2.825546 0.000000 10 H 2.166539 2.901257 2.946595 1.095290 0.000000 11 H 2.152678 2.756958 2.682559 1.093480 1.748936 12 H 2.154970 3.435497 3.894616 1.093545 1.768837 13 H 2.140026 3.422746 4.514377 2.718884 3.404210 14 H 3.410861 3.921005 5.228176 4.681658 5.309156 15 H 3.879874 3.422044 4.518612 5.385107 5.889505 16 H 4.105499 2.740889 2.661294 5.138605 5.469761 17 H 4.246230 2.926098 3.000254 5.356624 5.421538 18 H 4.592876 3.433048 3.899720 5.927156 6.284414 19 C 3.829286 3.005041 2.146771 3.939783 3.404454 20 C 4.752971 3.878038 2.667732 4.623125 4.161254 21 C 5.821352 4.691462 3.519615 5.937004 5.583580 22 H 6.580949 5.494467 4.249603 6.560652 6.240831 23 H 6.426220 5.302041 4.246034 6.593153 6.121094 24 H 5.562183 4.281922 3.223913 5.920962 5.739635 25 H 4.335605 3.539343 2.247236 4.095800 3.828436 26 H 5.397252 4.722452 3.558708 5.011553 4.374327 27 H 3.937294 2.899496 2.319925 4.421207 4.018630 28 H 3.356693 2.935440 2.345410 3.240842 2.518657 29 Br 5.897796 5.271270 4.639403 5.903896 5.063267 11 12 13 14 15 11 H 0.000000 12 H 1.780463 0.000000 13 H 3.562994 2.368137 0.000000 14 H 5.395349 4.698513 2.481632 0.000000 15 H 5.852206 5.870754 4.284535 2.481030 0.000000 16 H 5.015434 6.075983 5.853120 5.408882 3.582808 17 H 5.530238 6.304112 5.892790 5.289392 3.371495 18 H 6.077794 6.731681 5.869966 4.699726 2.373066 19 C 4.003097 4.981458 5.798788 6.564246 5.776484 20 C 4.332714 5.675039 6.829490 7.712871 6.818181 21 C 5.609179 7.018053 7.936860 8.460622 7.144893 22 H 6.079857 7.618627 8.715303 9.337884 8.034029 23 H 6.398385 7.665512 8.481660 8.901516 7.514091 24 H 5.603570 7.012700 7.667417 7.924606 6.397711 25 H 3.591798 5.132283 6.430144 7.447676 6.683248 26 H 4.725193 5.985845 7.380455 8.482672 7.764522 27 H 4.597021 5.453337 5.840744 6.191477 5.100680 28 H 3.485058 4.200541 5.158969 6.226427 5.851488 29 Br 6.164232 6.790256 7.541160 8.231268 7.468144 16 17 18 19 20 16 H 0.000000 17 H 1.751041 0.000000 18 H 1.780459 1.766871 0.000000 19 C 3.921190 3.400240 4.956089 0.000000 20 C 4.267662 4.191128 5.660476 1.495731 0.000000 21 C 4.131778 4.070810 5.527171 2.534057 1.527121 22 H 4.814342 5.012459 6.333961 3.474620 2.171881 23 H 4.725940 4.286401 5.882302 2.815067 2.167175 24 H 3.187583 3.288819 4.597158 2.791791 2.166880 25 H 4.060256 4.395655 5.615735 2.078371 1.094128 26 H 5.355686 5.194258 6.715083 2.118799 1.091822 27 H 3.365434 2.479240 4.146337 1.072126 2.250430 28 H 4.553877 4.029315 5.459300 1.072525 2.239026 29 Br 6.013492 4.952300 6.690919 2.521226 3.152203 21 22 23 24 25 21 C 0.000000 22 H 1.094022 0.000000 23 H 1.091873 1.772143 0.000000 24 H 1.092854 1.767575 1.774818 0.000000 25 H 2.161855 2.508029 3.070399 2.502862 0.000000 26 H 2.165475 2.507662 2.518514 3.072145 1.763189 27 H 2.731541 3.798489 2.836964 2.662182 2.838787 28 H 3.525963 4.378391 3.797779 3.831692 2.574797 29 Br 3.660963 4.499524 3.124063 4.269361 4.145585 26 27 28 29 26 H 0.000000 27 H 3.016332 0.000000 28 H 2.530040 1.835661 0.000000 29 Br 2.974061 2.687533 2.702226 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 -1.660011 2.416467 -0.787283 2 6 0 -2.339424 1.090733 -0.569010 3 6 0 -3.466019 0.729768 -1.300353 4 6 0 -4.111351 -0.487834 -1.093556 5 6 0 -3.612710 -1.355461 -0.123503 6 6 0 -2.489272 -1.035123 0.630598 7 6 0 -1.816852 0.206952 0.422523 8 8 0 -0.775475 0.534083 1.142082 9 6 0 -1.966485 -1.969087 1.689212 10 1 0 -0.993626 -2.391634 1.415972 11 1 0 -1.812342 -1.439855 2.633591 12 1 0 -2.657578 -2.800091 1.855529 13 1 0 -4.112047 -2.305221 0.053392 14 1 0 -4.988404 -0.753351 -1.673511 15 1 0 -3.850649 1.419363 -2.048128 16 1 0 -1.462765 2.912781 0.166420 17 1 0 -0.688551 2.301884 -1.280487 18 1 0 -2.272736 3.073352 -1.410982 19 6 0 1.182972 0.029962 0.421688 20 6 0 1.848056 0.641821 1.613536 21 6 0 2.395240 2.045630 1.364520 22 1 0 2.841065 2.456553 2.275161 23 1 0 3.160402 2.026817 0.585829 24 1 0 1.593552 2.718798 1.050719 25 1 0 1.084166 0.670821 2.396317 26 1 0 2.644032 -0.022804 1.955255 27 1 0 0.921849 0.615980 -0.437295 28 1 0 0.861970 -0.993155 0.444038 29 35 0 3.204303 -0.732739 -0.877963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8364406 0.2438103 0.2342422 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 1035.9660212766 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.005482 0.000468 -0.000325 Ang= -0.63 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. SCF Done: E(RB3LYP) = -3078.38700530 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0017 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 0.000127985 0.000062854 0.000015558 2 6 0.000029817 -0.000029722 -0.000002175 3 6 -0.000033328 -0.000069412 -0.000008010 4 6 0.000030230 0.000026012 0.000008553 5 6 -0.000022341 -0.000135106 -0.000018832 6 6 0.000030746 0.000053945 0.000063846 7 6 -0.000202790 -0.000251517 -0.000018675 8 8 0.000599612 0.000489137 0.000216408 9 6 0.000027392 0.000072724 -0.000008975 10 1 -0.000027068 -0.000047462 -0.000076074 11 1 -0.000010229 -0.000062505 0.000049662 12 1 0.000007717 0.000028356 0.000002459 13 1 0.000004398 0.000008832 0.000001385 14 1 0.000000117 0.000013716 -0.000000194 15 1 0.000006824 -0.000002361 0.000000789 16 1 0.000013327 -0.000020219 -0.000018875 17 1 -0.000196819 -0.000085213 -0.000048569 18 1 0.000009279 0.000033864 0.000031436 19 6 -0.000173155 -0.000137979 -0.000261980 20 6 0.000276777 0.000010141 0.000155298 21 6 -0.000051449 0.000011176 -0.000039955 22 1 -0.000008273 0.000005953 -0.000014414 23 1 0.000009897 -0.000007509 0.000012151 24 1 -0.000015638 -0.000007981 0.000011754 25 1 -0.000355345 -0.000082013 -0.000162293 26 1 -0.000012335 -0.000022629 0.000051776 27 1 0.000001328 0.000023088 0.000052485 28 1 -0.000115260 0.000058853 -0.000050463 29 35 0.000048585 0.000062979 0.000055925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599612 RMS 0.000122246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244260 RMS 0.000049514 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00988 0.00257 0.00290 0.00621 0.00689 Eigenvalues --- 0.00830 0.01065 0.01501 0.01647 0.01775 Eigenvalues --- 0.02013 0.02148 0.02168 0.02175 0.02228 Eigenvalues --- 0.02247 0.02433 0.03180 0.03632 0.03828 Eigenvalues --- 0.04069 0.04848 0.04994 0.05363 0.05547 Eigenvalues --- 0.05604 0.06834 0.07069 0.07075 0.07107 Eigenvalues --- 0.07743 0.08392 0.11312 0.11509 0.11648 Eigenvalues --- 0.12903 0.14057 0.14901 0.15962 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16477 0.18573 0.21448 Eigenvalues --- 0.22096 0.23563 0.24805 0.24943 0.28750 Eigenvalues --- 0.29669 0.30169 0.31168 0.31623 0.31708 Eigenvalues --- 0.32281 0.32728 0.34286 0.34297 0.34323 Eigenvalues --- 0.34497 0.34551 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37165 Eigenvalues --- 0.39651 0.43781 0.44981 0.46632 0.46776 Eigenvalues --- 0.59845 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52395 -0.43330 -0.26216 0.23279 0.22564 D63 D66 D64 D65 A46 1 0.21894 -0.20349 -0.19680 -0.18965 -0.15227 RFO step: Lambda0=9.930532384D-09 Lambda=-1.20558220D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511085 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84516 0.00001 0.00000 -0.00003 -0.00003 2.84513 R2 2.06559 0.00001 0.00000 0.00010 0.00010 2.06569 R3 2.07019 0.00001 0.00000 -0.00002 -0.00002 2.07017 R4 2.06658 -0.00001 0.00000 0.00002 0.00002 2.06660 R5 2.62827 -0.00001 0.00000 0.00002 0.00002 2.62829 R6 2.69727 0.00000 0.00000 0.00019 0.00019 2.69746 R7 2.63329 0.00001 0.00000 -0.00003 -0.00003 2.63325 R8 2.05507 0.00001 0.00000 0.00002 0.00002 2.05509 R9 2.63373 0.00002 0.00000 0.00009 0.00009 2.63382 R10 2.04935 -0.00000 0.00000 -0.00001 -0.00001 2.04934 R11 2.62760 -0.00000 0.00000 -0.00011 -0.00011 2.62749 R12 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R13 2.69787 0.00002 0.00000 0.00024 0.00024 2.69811 R14 2.84481 -0.00001 0.00000 -0.00008 -0.00008 2.84473 R15 2.47059 -0.00014 0.00000 -0.00050 -0.00050 2.47009 R16 4.05681 0.00002 0.00000 0.00112 0.00111 4.05792 R17 4.24666 0.00024 0.00000 0.00944 0.00944 4.25610 R18 4.38402 -0.00005 0.00000 -0.00434 -0.00435 4.37967 R19 4.43218 0.00001 0.00000 0.00463 0.00465 4.43683 R20 2.06980 -0.00003 0.00000 -0.00016 -0.00016 2.06964 R21 2.06638 0.00003 0.00000 0.00019 0.00019 2.06656 R22 2.06650 -0.00000 0.00000 -0.00002 -0.00002 2.06648 R23 4.68508 -0.00000 0.00000 0.00782 0.00782 4.69290 R24 2.82652 -0.00008 0.00000 -0.00015 -0.00015 2.82637 R25 2.02603 -0.00001 0.00000 -0.00031 -0.00030 2.02572 R26 2.02678 -0.00001 0.00000 0.00004 0.00004 2.02681 R27 4.76443 0.00004 0.00000 0.00188 0.00188 4.76631 R28 2.88584 0.00003 0.00000 -0.00005 -0.00005 2.88579 R29 2.06760 0.00003 0.00000 -0.00008 -0.00008 2.06752 R30 2.06324 0.00001 0.00000 -0.00001 -0.00001 2.06323 R31 2.06740 0.00001 0.00000 0.00003 0.00003 2.06743 R32 2.06334 -0.00001 0.00000 -0.00002 -0.00002 2.06332 R33 2.06519 -0.00001 0.00000 -0.00007 -0.00007 2.06512 A1 1.93345 -0.00001 0.00000 0.00012 0.00011 1.93356 A2 1.95340 0.00007 0.00000 0.00079 0.00079 1.95419 A3 1.93774 -0.00004 0.00000 -0.00033 -0.00033 1.93740 A4 1.85488 -0.00007 0.00000 -0.00008 -0.00008 1.85481 A5 1.90284 0.00001 0.00000 -0.00028 -0.00028 1.90256 A6 1.87854 0.00003 0.00000 -0.00023 -0.00023 1.87831 A7 2.11511 0.00002 0.00000 -0.00020 -0.00020 2.11491 A8 2.07226 -0.00002 0.00000 0.00020 0.00020 2.07246 A9 2.09572 0.00000 0.00000 -0.00002 -0.00002 2.09570 A10 2.12219 0.00001 0.00000 0.00014 0.00014 2.12233 A11 2.07543 0.00000 0.00000 -0.00008 -0.00008 2.07536 A12 2.08556 -0.00001 0.00000 -0.00007 -0.00007 2.08549 A13 2.07323 -0.00001 0.00000 -0.00009 -0.00009 2.07314 A14 2.10494 0.00000 0.00000 0.00006 0.00006 2.10501 A15 2.10500 0.00001 0.00000 0.00002 0.00003 2.10502 A16 2.12132 0.00000 0.00000 0.00001 0.00001 2.12133 A17 2.08589 -0.00000 0.00000 -0.00005 -0.00005 2.08584 A18 2.07597 0.00000 0.00000 0.00004 0.00004 2.07601 A19 2.09663 0.00000 0.00000 0.00013 0.00013 2.09676 A20 2.11651 0.00003 0.00000 0.00019 0.00019 2.11670 A21 2.06995 -0.00003 0.00000 -0.00033 -0.00033 2.06962 A22 2.05726 -0.00001 0.00000 -0.00018 -0.00018 2.05708 A23 2.11651 -0.00004 0.00000 0.00026 0.00026 2.11677 A24 2.10906 0.00004 0.00000 -0.00009 -0.00010 2.10896 A25 2.07511 0.00020 0.00000 0.00459 0.00459 2.07971 A26 1.78944 0.00019 0.00000 0.00443 0.00443 1.79387 A27 1.80222 0.00018 0.00000 0.00427 0.00427 1.80649 A28 0.98441 -0.00002 0.00000 -0.00157 -0.00157 0.98285 A29 1.34116 -0.00001 0.00000 -0.00026 -0.00027 1.34089 A30 1.18963 -0.00004 0.00000 -0.00316 -0.00316 1.18647 A31 0.80873 0.00000 0.00000 0.00002 0.00002 0.80875 A32 1.95236 -0.00000 0.00000 -0.00012 -0.00012 1.95224 A33 1.93479 0.00003 0.00000 0.00033 0.00033 1.93512 A34 1.93793 -0.00001 0.00000 -0.00004 -0.00004 1.93789 A35 1.85142 -0.00002 0.00000 -0.00028 -0.00028 1.85115 A36 1.88190 0.00003 0.00000 0.00048 0.00048 1.88238 A37 1.90236 -0.00002 0.00000 -0.00038 -0.00038 1.90198 A38 2.08750 0.00005 0.00000 0.00006 0.00006 2.08756 A39 1.61300 0.00005 0.00000 0.00154 0.00153 1.61453 A40 2.91939 -0.00016 0.00000 -0.00252 -0.00254 2.91685 A41 2.12131 0.00004 0.00000 0.00052 0.00051 2.12182 A42 2.10215 -0.00005 0.00000 -0.00096 -0.00096 2.10119 A43 1.74976 0.00011 0.00000 0.00068 0.00068 1.75044 A44 2.05467 0.00001 0.00000 0.00052 0.00052 2.05520 A45 1.51839 -0.00006 0.00000 -0.00125 -0.00127 1.51712 A46 1.53291 -0.00006 0.00000 -0.00005 -0.00003 1.53288 A47 1.98825 0.00002 0.00000 0.00042 0.00042 1.98867 A48 1.84469 0.00007 0.00000 -0.00017 -0.00017 1.84452 A49 1.90133 -0.00003 0.00000 -0.00045 -0.00045 1.90089 A50 1.92033 -0.00004 0.00000 0.00019 0.00019 1.92052 A51 1.92772 0.00001 0.00000 0.00018 0.00018 1.92790 A52 1.87676 -0.00002 0.00000 -0.00024 -0.00024 1.87652 A53 1.93431 0.00002 0.00000 0.00035 0.00035 1.93466 A54 1.93002 -0.00001 0.00000 -0.00025 -0.00025 1.92977 A55 1.92859 -0.00001 0.00000 -0.00016 -0.00016 1.92843 A56 1.89075 -0.00000 0.00000 0.00008 0.00008 1.89083 A57 1.88240 -0.00000 0.00000 0.00001 0.00001 1.88241 A58 1.89643 0.00001 0.00000 -0.00002 -0.00002 1.89641 A59 1.74857 -0.00009 0.00000 -0.00248 -0.00249 1.74608 A60 1.34930 -0.00007 0.00000 -0.00106 -0.00106 1.34824 A61 2.50207 -0.00005 0.00000 0.00167 0.00167 2.50374 A62 3.13060 0.00018 0.00000 0.00416 0.00416 3.13476 A63 3.33856 -0.00003 0.00000 0.00234 0.00234 3.34091 D1 2.31043 -0.00005 0.00000 -0.00407 -0.00407 2.30636 D2 -0.81624 -0.00006 0.00000 -0.00275 -0.00275 -0.81899 D3 -1.90604 -0.00010 0.00000 -0.00358 -0.00359 -1.90962 D4 1.25047 -0.00010 0.00000 -0.00226 -0.00226 1.24821 D5 0.19354 -0.00004 0.00000 -0.00357 -0.00357 0.18997 D6 -2.93314 -0.00005 0.00000 -0.00225 -0.00225 -2.93538 D7 -0.83829 0.00002 0.00000 -0.00114 -0.00114 -0.83943 D8 1.27454 0.00001 0.00000 -0.00059 -0.00059 1.27395 D9 -2.97205 -0.00000 0.00000 -0.00107 -0.00107 -2.97311 D10 -3.12736 -0.00000 0.00000 0.00062 0.00062 -3.12674 D11 0.01056 -0.00000 0.00000 0.00109 0.00109 0.01166 D12 -0.00088 0.00001 0.00000 -0.00072 -0.00072 -0.00160 D13 3.13704 0.00001 0.00000 -0.00025 -0.00025 3.13679 D14 3.12273 -0.00000 0.00000 -0.00058 -0.00058 3.12214 D15 0.00961 -0.00003 0.00000 -0.00001 -0.00002 0.00960 D16 -0.00412 -0.00001 0.00000 0.00073 0.00073 -0.00339 D17 -3.11723 -0.00004 0.00000 0.00130 0.00130 -3.11594 D18 0.00586 0.00001 0.00000 0.00053 0.00053 0.00640 D19 -3.14084 0.00001 0.00000 0.00049 0.00049 -3.14035 D20 -3.13204 0.00001 0.00000 0.00006 0.00006 -3.13198 D21 0.00444 0.00000 0.00000 0.00002 0.00002 0.00446 D22 -0.00581 -0.00002 0.00000 -0.00038 -0.00038 -0.00619 D23 3.13281 0.00000 0.00000 0.00016 0.00016 3.13298 D24 3.14089 -0.00002 0.00000 -0.00034 -0.00034 3.14055 D25 -0.00367 0.00000 0.00000 0.00020 0.00020 -0.00347 D26 0.00079 0.00002 0.00000 0.00042 0.00042 0.00121 D27 3.12756 0.00002 0.00000 -0.00014 -0.00014 3.12742 D28 -3.13785 -0.00001 0.00000 -0.00012 -0.00012 -3.13798 D29 -0.01108 -0.00000 0.00000 -0.00068 -0.00068 -0.01176 D30 0.00417 -0.00000 0.00000 -0.00058 -0.00058 0.00359 D31 3.11741 0.00002 0.00000 -0.00114 -0.00114 3.11627 D32 -3.12300 -0.00000 0.00000 -0.00004 -0.00004 -3.12304 D33 -0.00976 0.00002 0.00000 -0.00060 -0.00060 -0.01036 D34 1.95889 0.00007 0.00000 0.01504 0.01504 1.97394 D35 -2.26172 0.00006 0.00000 0.01483 0.01483 -2.24688 D36 -0.14439 0.00005 0.00000 0.01455 0.01455 -0.12984 D37 -1.19730 0.00007 0.00000 0.01450 0.01450 -1.18280 D38 0.86528 0.00007 0.00000 0.01429 0.01429 0.87957 D39 2.98261 0.00005 0.00000 0.01400 0.01400 2.99661 D40 -1.56477 0.00001 0.00000 -0.00089 -0.00089 -1.56566 D41 -1.15176 0.00004 0.00000 0.00014 0.00014 -1.15161 D42 -1.98258 -0.00001 0.00000 -0.00077 -0.00077 -1.98335 D43 1.60615 -0.00002 0.00000 -0.00030 -0.00031 1.60584 D44 2.01916 0.00001 0.00000 0.00072 0.00073 2.01989 D45 1.18833 -0.00003 0.00000 -0.00018 -0.00018 1.18815 D46 3.13710 0.00006 0.00000 0.00162 0.00162 3.13872 D47 0.09155 0.00001 0.00000 0.01529 0.01529 0.10683 D48 -0.20818 0.00001 0.00000 -0.00295 -0.00295 -0.21113 D49 3.02945 -0.00004 0.00000 0.01073 0.01072 3.04017 D50 0.29090 -0.00003 0.00000 0.00402 0.00402 0.29492 D51 -0.06001 -0.00002 0.00000 0.00493 0.00493 -0.05508 D52 0.77635 -0.00002 0.00000 0.00490 0.00489 0.78124 D53 1.03429 -0.00001 0.00000 -0.00220 -0.00220 1.03210 D54 -2.30427 0.00003 0.00000 -0.00454 -0.00454 -2.30881 D55 2.71805 0.00007 0.00000 -0.00041 -0.00041 2.71764 D56 -0.11021 0.00004 0.00000 0.00274 0.00274 -0.10746 D57 -0.36916 -0.00004 0.00000 0.00384 0.00385 -0.36531 D58 -1.73425 -0.00000 0.00000 0.00560 0.00561 -1.72865 D59 0.37608 0.00001 0.00000 0.00597 0.00598 0.38206 D60 2.38825 -0.00000 0.00000 0.00540 0.00541 2.39366 D61 -0.23353 -0.00001 0.00000 0.00326 0.00327 -0.23026 D62 1.87681 -0.00001 0.00000 0.00364 0.00364 1.88045 D63 -2.39421 -0.00001 0.00000 0.00307 0.00307 -2.39114 D64 3.01837 -0.00002 0.00000 0.00245 0.00245 3.02082 D65 -1.15448 -0.00001 0.00000 0.00282 0.00282 -1.15166 D66 0.85768 -0.00002 0.00000 0.00225 0.00225 0.85994 D67 1.38586 -0.00001 0.00000 0.00230 0.00229 1.38815 D68 -2.78699 0.00000 0.00000 0.00268 0.00266 -2.78433 D69 -0.77482 -0.00001 0.00000 0.00211 0.00209 -0.77274 D70 -1.29587 0.00004 0.00000 -0.00158 -0.00157 -1.29745 D71 1.73831 0.00004 0.00000 -0.00087 -0.00087 1.73744 D72 -3.04456 -0.00006 0.00000 -0.00164 -0.00162 -3.04618 D73 3.10996 0.00004 0.00000 -0.00391 -0.00391 3.10605 D74 -1.07616 0.00004 0.00000 -0.00375 -0.00375 -1.07991 D75 1.02428 0.00004 0.00000 -0.00404 -0.00405 1.02023 D76 1.04238 -0.00003 0.00000 -0.00411 -0.00411 1.03828 D77 3.13945 -0.00003 0.00000 -0.00395 -0.00395 3.13550 D78 -1.04329 -0.00003 0.00000 -0.00424 -0.00424 -1.04754 D79 -1.02688 0.00001 0.00000 -0.00405 -0.00405 -1.03092 D80 1.07020 0.00002 0.00000 -0.00389 -0.00389 1.06630 D81 -3.11255 0.00001 0.00000 -0.00418 -0.00418 -3.11674 D82 -0.36416 0.00002 0.00000 -0.00483 -0.00482 -0.36898 D83 1.78977 0.00006 0.00000 -0.00431 -0.00431 1.78546 D84 -2.39309 0.00003 0.00000 -0.00412 -0.00412 -2.39721 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022268 0.001800 NO RMS Displacement 0.005116 0.001200 NO Predicted change in Energy=-6.039207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000152 0.137130 0.004150 2 6 0 0.007389 0.055016 1.507468 3 6 0 1.199357 -0.042707 2.217448 4 6 0 1.215581 -0.136789 3.607632 5 6 0 0.002682 -0.139857 4.294232 6 6 0 -1.212279 -0.044292 3.624927 7 6 0 -1.240157 0.058777 2.201144 8 8 0 -2.375276 0.120965 1.556015 9 6 0 -2.519512 -0.066337 4.371109 10 1 0 -3.041342 0.894478 4.307807 11 1 0 -3.199507 -0.808698 3.944002 12 1 0 -2.363637 -0.294094 5.429242 13 1 0 0.001239 -0.220929 5.378719 14 1 0 2.154544 -0.211140 4.145108 15 1 0 2.138710 -0.048366 1.669492 16 1 0 -0.724089 -0.563732 -0.419132 17 1 0 -0.291695 1.131675 -0.350520 18 1 0 0.990055 -0.082998 -0.405229 19 6 0 -3.225501 2.043453 1.117480 20 6 0 -4.405083 1.437126 0.426159 21 6 0 -4.288070 1.416679 -1.096307 22 1 0 -5.158882 0.931659 -1.547258 23 1 0 -4.219013 2.432982 -1.489400 24 1 0 -3.398513 0.861577 -1.404196 25 1 0 -4.479924 0.415376 0.810145 26 1 0 -5.307333 1.970212 0.732472 27 1 0 -2.306164 2.230600 0.598918 28 1 0 -3.244757 2.211757 2.176561 29 35 0 -3.737071 4.494714 0.815460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505577 0.000000 3 C 2.523712 1.390830 0.000000 4 C 3.812792 2.430474 1.393459 0.000000 5 C 4.299016 2.793573 2.398855 1.393755 0.000000 6 C 3.822686 2.445626 2.792309 2.429683 1.390408 7 C 2.524141 1.427436 2.441678 2.836742 2.442360 8 O 2.837464 2.384072 3.638994 4.143648 3.636007 9 C 5.045833 3.821046 4.297534 3.812976 2.524437 10 H 5.324070 4.223902 4.819900 4.435668 3.214983 11 H 5.162833 4.119088 4.787248 4.478573 3.289989 12 H 5.933387 4.596081 4.803514 4.019181 2.628974 13 H 5.386483 3.881078 3.385393 2.149060 1.087514 14 H 4.680836 3.411489 2.157922 1.084463 2.158200 15 H 2.716836 2.139969 1.087507 2.148575 3.385299 16 H 1.093114 2.151673 3.304945 4.489925 4.787867 17 H 1.095485 2.168125 3.193253 4.421295 4.824643 18 H 1.093597 2.154783 2.631324 4.019553 4.802403 19 C 3.908761 3.815436 5.014116 5.538729 5.027898 20 C 4.612394 4.748617 6.066990 6.647619 6.072665 21 C 4.608373 5.204300 6.574392 7.404761 7.063375 22 H 5.445528 6.065494 7.453160 8.267300 7.868475 23 H 5.030207 5.700738 7.016301 7.881514 7.608719 24 H 3.749558 4.552857 5.922368 6.885131 6.711415 25 H 4.560497 4.555447 5.868950 6.369427 5.704464 26 H 5.662159 5.702181 6.970941 7.433331 6.733112 27 H 3.171034 3.303204 4.480651 5.201882 4.960361 28 H 4.421864 3.959251 4.983415 5.240062 4.534366 29 Br 5.797723 5.848997 6.849969 7.333199 6.896872 6 7 8 9 10 6 C 0.000000 7 C 1.427781 0.000000 8 O 2.379132 1.307117 0.000000 9 C 1.505367 2.522132 2.825003 0.000000 10 H 2.166352 2.894942 2.935017 1.095207 0.000000 11 H 2.152952 2.762086 2.691861 1.093578 1.748765 12 H 2.154897 3.436181 3.895420 1.093534 1.769069 13 H 2.140003 3.422905 4.514176 2.719074 3.412958 14 H 3.410854 3.921204 5.228093 4.681757 5.314705 15 H 3.879803 3.422115 4.518585 5.384987 5.889193 16 H 4.106405 2.742206 2.663913 5.139781 5.462599 17 H 4.246711 2.926035 2.999620 5.356508 5.414502 18 H 4.592813 3.433239 3.900452 5.927119 6.278561 19 C 3.833931 3.009129 2.147360 3.941539 3.395915 20 C 4.756124 3.881646 2.670013 4.623678 4.149873 21 C 5.821080 4.691146 3.517452 5.934624 5.570589 22 H 6.578727 5.492617 4.246880 6.556625 6.226326 23 H 6.429127 5.303824 4.244919 6.593971 6.112406 24 H 5.558084 4.278022 3.218442 5.915050 5.723254 25 H 4.337257 3.543745 2.252231 4.093375 3.812177 26 H 5.403147 4.727844 3.562990 5.015890 4.367487 27 H 3.940615 2.901778 2.317622 4.421635 4.010182 28 H 3.364296 2.941827 2.347869 3.245263 2.513724 29 Br 5.905103 5.275626 4.640322 5.910014 5.063815 11 12 13 14 15 11 H 0.000000 12 H 1.780291 0.000000 13 H 3.556496 2.366547 0.000000 14 H 5.391047 4.697855 2.481656 0.000000 15 H 5.852185 5.870880 4.284499 2.481012 0.000000 16 H 5.022414 6.079828 5.853093 5.407692 3.581001 17 H 5.537449 6.303286 5.894025 5.291305 3.373397 18 H 6.082342 6.732969 5.869484 4.698725 2.371723 19 C 4.015553 4.979782 5.804949 6.572260 5.784045 20 C 4.344232 5.674104 6.833203 7.718553 6.824499 21 C 5.616225 7.015196 7.937625 8.463421 7.148391 22 H 6.084564 7.614947 8.713464 9.337838 8.035096 23 H 6.408567 7.664657 8.486744 8.908495 7.520393 24 H 5.606482 7.007312 7.664077 7.923506 6.398155 25 H 3.599845 5.130115 6.430985 7.451890 6.690280 26 H 4.741223 5.987661 7.387127 8.490229 7.771500 27 H 4.607057 5.450634 5.846418 6.199635 5.108494 28 H 3.499863 4.199476 5.168004 6.236831 5.860630 29 Br 6.180851 6.790139 7.552190 8.242738 7.476211 16 17 18 19 20 16 H 0.000000 17 H 1.751021 0.000000 18 H 1.780334 1.766722 0.000000 19 C 3.926277 3.404935 4.960983 0.000000 20 C 4.274069 4.197201 5.666524 1.495651 0.000000 21 C 4.133104 4.075345 5.530391 2.534315 1.527093 22 H 4.814172 5.016144 6.335865 3.474892 2.172115 23 H 4.726548 4.291185 5.885573 2.816846 2.166960 24 H 3.186597 3.291733 4.598879 2.790272 2.166712 25 H 4.071372 4.404712 5.625494 2.078140 1.094084 26 H 5.362200 5.199293 6.720650 2.118401 1.091817 27 H 3.368631 2.483376 4.150434 1.071966 2.250535 28 H 4.560124 4.034017 5.464903 1.072543 2.238374 29 Br 6.015825 4.953802 6.692626 2.522221 3.153829 21 22 23 24 25 21 C 0.000000 22 H 1.094036 0.000000 23 H 1.091862 1.772194 0.000000 24 H 1.092815 1.767563 1.774766 0.000000 25 H 2.161937 2.506966 3.070295 2.504366 0.000000 26 H 2.165578 2.509541 2.517004 3.072135 1.762996 27 H 2.732070 3.798857 2.839193 2.660811 2.839874 28 H 3.525949 4.378282 3.799656 3.829942 2.572881 29 Br 3.665072 4.505479 3.129758 4.270969 4.146427 26 27 28 29 26 H 0.000000 27 H 3.015403 0.000000 28 H 2.529419 1.835829 0.000000 29 Br 2.974176 2.687117 2.703120 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 -1.660826 2.416905 -0.784507 2 6 0 -2.341145 1.091354 -0.568080 3 6 0 -3.470259 0.734029 -1.297346 4 6 0 -4.117153 -0.482972 -1.092009 5 6 0 -3.617795 -1.353614 -0.124962 6 6 0 -2.492022 -1.036988 0.627112 7 6 0 -1.817907 0.204569 0.420559 8 8 0 -0.775219 0.528457 1.139205 9 6 0 -1.968362 -1.973888 1.682636 10 1 0 -0.990046 -2.385848 1.413070 11 1 0 -1.825050 -1.450326 2.631982 12 1 0 -2.653519 -2.811781 1.838562 13 1 0 -4.118209 -2.303041 0.050710 14 1 0 -4.995884 -0.745744 -1.670664 15 1 0 -3.855412 1.425970 -2.042696 16 1 0 -1.463912 2.912246 0.169831 17 1 0 -0.689201 2.303168 -1.277554 18 1 0 -2.273220 3.074715 -1.407576 19 6 0 1.185923 0.026099 0.423166 20 6 0 1.849402 0.633584 1.618042 21 6 0 2.391613 2.040728 1.377281 22 1 0 2.832890 2.449584 2.291079 23 1 0 3.159210 2.028393 0.600876 24 1 0 1.588129 2.711868 1.063864 25 1 0 1.085847 0.654991 2.401333 26 1 0 2.647697 -0.030496 1.955366 27 1 0 0.924755 0.614918 -0.433685 28 1 0 0.866930 -0.997742 0.441673 29 35 0 3.208912 -0.727924 -0.880891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8369441 0.2432772 0.2338677 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 1035.5780148462 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001736 0.000100 -0.000121 Ang= -0.20 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. SCF Done: E(RB3LYP) = -3078.38701432 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0017 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 0.000150915 0.000038028 -0.000039369 2 6 -0.000023705 -0.000062839 0.000006982 3 6 -0.000015148 -0.000010476 -0.000010996 4 6 0.000000496 -0.000010913 0.000009051 5 6 0.000002573 -0.000071816 0.000002476 6 6 -0.000007723 0.000067894 0.000007719 7 6 -0.000058597 -0.000189907 0.000062390 8 8 0.000303927 0.000375284 0.000115621 9 6 0.000041679 0.000074681 0.000000085 10 1 -0.000010153 -0.000053151 -0.000065197 11 1 -0.000026525 -0.000057711 0.000042909 12 1 0.000003774 0.000009880 0.000000399 13 1 -0.000001430 0.000007835 -0.000001281 14 1 0.000000454 0.000007329 -0.000001800 15 1 0.000001800 -0.000006890 0.000001210 16 1 0.000011517 -0.000008794 -0.000007442 17 1 -0.000217470 -0.000070143 0.000011669 18 1 0.000003892 0.000025484 0.000022641 19 6 -0.000150646 -0.000000751 -0.000305339 20 6 0.000341034 -0.000011759 0.000201991 21 6 -0.000018127 0.000039286 -0.000018321 22 1 -0.000012795 0.000027055 0.000015006 23 1 0.000024665 0.000003458 -0.000007534 24 1 -0.000016400 -0.000022491 0.000005907 25 1 -0.000315832 -0.000168099 -0.000147412 26 1 -0.000033699 -0.000042419 0.000046694 27 1 0.000045238 0.000056510 0.000025276 28 1 -0.000037936 0.000049606 -0.000031981 29 35 0.000014222 0.000005828 0.000058645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375284 RMS 0.000098996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150927 RMS 0.000039089 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00987 0.00170 0.00340 0.00480 0.00678 Eigenvalues --- 0.00828 0.01049 0.01502 0.01648 0.01775 Eigenvalues --- 0.02013 0.02147 0.02168 0.02175 0.02225 Eigenvalues --- 0.02245 0.02432 0.03174 0.03623 0.03823 Eigenvalues --- 0.04061 0.04814 0.04972 0.05359 0.05547 Eigenvalues --- 0.05605 0.06769 0.07068 0.07074 0.07106 Eigenvalues --- 0.07687 0.08392 0.11299 0.11500 0.11642 Eigenvalues --- 0.12753 0.14048 0.14813 0.15957 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16418 0.18473 0.21446 Eigenvalues --- 0.22096 0.23563 0.24803 0.24943 0.28741 Eigenvalues --- 0.29668 0.30166 0.31163 0.31617 0.31707 Eigenvalues --- 0.32272 0.32728 0.34286 0.34296 0.34323 Eigenvalues --- 0.34497 0.34551 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37164 Eigenvalues --- 0.39649 0.43780 0.44980 0.46631 0.46776 Eigenvalues --- 0.59824 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52352 -0.43423 -0.26226 0.23109 0.22366 D63 D66 D64 D65 A46 1 0.21748 -0.20310 -0.19692 -0.18949 -0.15214 RFO step: Lambda0=8.055969596D-09 Lambda=-1.23291622D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673457 RMS(Int)= 0.00006205 Iteration 2 RMS(Cart)= 0.00006327 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84513 0.00002 0.00000 0.00005 0.00004 2.84517 R2 2.06569 0.00000 0.00000 0.00009 0.00009 2.06578 R3 2.07017 0.00001 0.00000 -0.00004 -0.00004 2.07012 R4 2.06660 -0.00001 0.00000 -0.00002 -0.00002 2.06658 R5 2.62829 -0.00001 0.00000 -0.00004 -0.00004 2.62825 R6 2.69746 -0.00002 0.00000 0.00010 0.00010 2.69757 R7 2.63325 0.00001 0.00000 0.00002 0.00002 2.63327 R8 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R9 2.63382 0.00000 0.00000 0.00003 0.00003 2.63385 R10 2.04934 -0.00000 0.00000 -0.00002 -0.00002 2.04932 R11 2.62749 0.00000 0.00000 -0.00009 -0.00009 2.62739 R12 2.05510 -0.00000 0.00000 -0.00000 -0.00000 2.05510 R13 2.69811 -0.00002 0.00000 0.00011 0.00011 2.69822 R14 2.84473 -0.00002 0.00000 -0.00016 -0.00016 2.84457 R15 2.47009 -0.00004 0.00000 -0.00047 -0.00047 2.46962 R16 4.05792 0.00001 0.00000 0.00073 0.00072 4.05864 R17 4.25610 0.00014 0.00000 0.01301 0.01301 4.26911 R18 4.37967 -0.00000 0.00000 -0.00298 -0.00300 4.37667 R19 4.43683 0.00000 0.00000 0.00476 0.00478 4.44160 R20 2.06964 -0.00004 0.00000 -0.00036 -0.00036 2.06928 R21 2.06656 0.00004 0.00000 0.00038 0.00038 2.06694 R22 2.06648 -0.00000 0.00000 -0.00002 -0.00002 2.06646 R23 4.69290 -0.00004 0.00000 0.00433 0.00433 4.69723 R24 2.82637 -0.00011 0.00000 -0.00069 -0.00069 2.82568 R25 2.02572 -0.00000 0.00000 -0.00029 -0.00029 2.02544 R26 2.02681 -0.00000 0.00000 -0.00001 -0.00002 2.02679 R27 4.76631 -0.00000 0.00000 0.00277 0.00277 4.76907 R28 2.88579 0.00000 0.00000 -0.00007 -0.00007 2.88572 R29 2.06752 0.00007 0.00000 0.00005 0.00005 2.06757 R30 2.06323 0.00002 0.00000 0.00007 0.00007 2.06331 R31 2.06743 -0.00001 0.00000 -0.00006 -0.00006 2.06737 R32 2.06332 0.00001 0.00000 0.00003 0.00003 2.06336 R33 2.06512 -0.00000 0.00000 -0.00004 -0.00004 2.06508 A1 1.93356 -0.00001 0.00000 0.00013 0.00012 1.93369 A2 1.95419 0.00002 0.00000 0.00035 0.00035 1.95454 A3 1.93740 -0.00001 0.00000 -0.00021 -0.00021 1.93720 A4 1.85481 -0.00005 0.00000 -0.00019 -0.00019 1.85461 A5 1.90256 0.00001 0.00000 -0.00016 -0.00016 1.90240 A6 1.87831 0.00004 0.00000 0.00007 0.00007 1.87839 A7 2.11491 0.00002 0.00000 -0.00015 -0.00015 2.11476 A8 2.07246 -0.00001 0.00000 0.00022 0.00021 2.07267 A9 2.09570 -0.00001 0.00000 -0.00007 -0.00007 2.09563 A10 2.12233 0.00000 0.00000 0.00013 0.00013 2.12246 A11 2.07536 0.00000 0.00000 -0.00006 -0.00006 2.07530 A12 2.08549 -0.00000 0.00000 -0.00008 -0.00008 2.08542 A13 2.07314 -0.00000 0.00000 -0.00005 -0.00005 2.07310 A14 2.10501 -0.00000 0.00000 0.00002 0.00002 2.10503 A15 2.10502 0.00000 0.00000 0.00003 0.00003 2.10505 A16 2.12133 -0.00001 0.00000 -0.00005 -0.00005 2.12128 A17 2.08584 0.00001 0.00000 0.00003 0.00003 2.08587 A18 2.07601 0.00000 0.00000 0.00002 0.00002 2.07604 A19 2.09676 -0.00000 0.00000 0.00012 0.00012 2.09689 A20 2.11670 0.00001 0.00000 0.00011 0.00010 2.11681 A21 2.06962 -0.00000 0.00000 -0.00025 -0.00025 2.06937 A22 2.05708 0.00002 0.00000 -0.00008 -0.00008 2.05700 A23 2.11677 -0.00004 0.00000 0.00021 0.00021 2.11699 A24 2.10896 0.00003 0.00000 -0.00014 -0.00014 2.10882 A25 2.07971 0.00013 0.00000 0.00364 0.00364 2.08334 A26 1.79387 0.00013 0.00000 0.00419 0.00419 1.79806 A27 1.80649 0.00011 0.00000 0.00279 0.00279 1.80928 A28 0.98285 0.00002 0.00000 -0.00150 -0.00150 0.98134 A29 1.34089 0.00002 0.00000 -0.00061 -0.00061 1.34028 A30 1.18647 0.00001 0.00000 -0.00263 -0.00263 1.18384 A31 0.80875 -0.00000 0.00000 -0.00014 -0.00014 0.80861 A32 1.95224 -0.00001 0.00000 -0.00023 -0.00023 1.95201 A33 1.93512 0.00004 0.00000 0.00071 0.00071 1.93583 A34 1.93789 -0.00001 0.00000 -0.00009 -0.00009 1.93780 A35 1.85115 -0.00002 0.00000 -0.00046 -0.00046 1.85068 A36 1.88238 0.00003 0.00000 0.00085 0.00085 1.88322 A37 1.90198 -0.00003 0.00000 -0.00081 -0.00081 1.90118 A38 2.08756 0.00008 0.00000 0.00295 0.00295 2.09051 A39 1.61453 0.00000 0.00000 0.00210 0.00209 1.61662 A40 2.91685 -0.00006 0.00000 -0.00306 -0.00307 2.91378 A41 2.12182 0.00002 0.00000 0.00023 0.00023 2.12204 A42 2.10119 -0.00001 0.00000 -0.00046 -0.00046 2.10073 A43 1.75044 0.00006 0.00000 0.00065 0.00065 1.75108 A44 2.05520 -0.00001 0.00000 0.00048 0.00049 2.05568 A45 1.51712 -0.00003 0.00000 -0.00215 -0.00217 1.51495 A46 1.53288 -0.00004 0.00000 -0.00089 -0.00087 1.53201 A47 1.98867 -0.00005 0.00000 -0.00012 -0.00012 1.98855 A48 1.84452 0.00013 0.00000 0.00141 0.00141 1.84593 A49 1.90089 -0.00002 0.00000 -0.00053 -0.00053 1.90036 A50 1.92052 -0.00003 0.00000 0.00004 0.00004 1.92056 A51 1.92790 0.00003 0.00000 -0.00002 -0.00002 1.92788 A52 1.87652 -0.00005 0.00000 -0.00078 -0.00078 1.87574 A53 1.93466 -0.00002 0.00000 -0.00018 -0.00018 1.93448 A54 1.92977 0.00002 0.00000 -0.00001 -0.00001 1.92976 A55 1.92843 -0.00001 0.00000 -0.00007 -0.00007 1.92836 A56 1.89083 0.00000 0.00000 0.00001 0.00001 1.89084 A57 1.88241 0.00001 0.00000 0.00016 0.00016 1.88257 A58 1.89641 -0.00000 0.00000 0.00010 0.00010 1.89651 A59 1.74608 -0.00013 0.00000 -0.00407 -0.00407 1.74201 A60 1.34824 -0.00007 0.00000 -0.00191 -0.00191 1.34633 A61 2.50374 -0.00007 0.00000 0.00034 0.00034 2.50408 A62 3.13476 0.00015 0.00000 0.00358 0.00358 3.13834 A63 3.34091 -0.00003 0.00000 0.00314 0.00314 3.34405 D1 2.30636 -0.00003 0.00000 -0.00589 -0.00589 2.30046 D2 -0.81899 -0.00004 0.00000 -0.00545 -0.00545 -0.82444 D3 -1.90962 -0.00008 0.00000 -0.00582 -0.00582 -1.91545 D4 1.24821 -0.00009 0.00000 -0.00537 -0.00537 1.24284 D5 0.18997 -0.00003 0.00000 -0.00563 -0.00563 0.18433 D6 -2.93538 -0.00004 0.00000 -0.00518 -0.00518 -2.94057 D7 -0.83943 0.00002 0.00000 0.00123 0.00123 -0.83820 D8 1.27395 -0.00000 0.00000 0.00146 0.00146 1.27541 D9 -2.97311 0.00000 0.00000 0.00121 0.00122 -2.97190 D10 -3.12674 -0.00000 0.00000 0.00009 0.00009 -3.12664 D11 0.01166 -0.00001 0.00000 0.00013 0.00013 0.01179 D12 -0.00160 0.00001 0.00000 -0.00036 -0.00036 -0.00196 D13 3.13679 0.00000 0.00000 -0.00032 -0.00032 3.13647 D14 3.12214 0.00000 0.00000 0.00048 0.00048 3.12262 D15 0.00960 -0.00002 0.00000 0.00091 0.00091 0.01051 D16 -0.00339 -0.00001 0.00000 0.00092 0.00092 -0.00247 D17 -3.11594 -0.00004 0.00000 0.00136 0.00136 -3.11458 D18 0.00640 -0.00000 0.00000 -0.00039 -0.00039 0.00600 D19 -3.14035 -0.00000 0.00000 0.00026 0.00026 -3.14009 D20 -3.13198 0.00000 0.00000 -0.00043 -0.00043 -3.13241 D21 0.00446 0.00001 0.00000 0.00022 0.00022 0.00468 D22 -0.00619 -0.00000 0.00000 0.00057 0.00057 -0.00563 D23 3.13298 0.00000 0.00000 0.00062 0.00062 3.13360 D24 3.14055 -0.00001 0.00000 -0.00009 -0.00009 3.14047 D25 -0.00347 0.00000 0.00000 -0.00003 -0.00003 -0.00350 D26 0.00121 0.00001 0.00000 0.00002 0.00002 0.00122 D27 3.12742 0.00000 0.00000 -0.00142 -0.00142 3.12601 D28 -3.13798 -0.00000 0.00000 -0.00004 -0.00004 -3.13801 D29 -0.01176 -0.00000 0.00000 -0.00147 -0.00147 -0.01323 D30 0.00359 0.00000 0.00000 -0.00075 -0.00075 0.00283 D31 3.11627 0.00003 0.00000 -0.00118 -0.00118 3.11508 D32 -3.12304 0.00000 0.00000 0.00064 0.00064 -3.12241 D33 -0.01036 0.00003 0.00000 0.00021 0.00021 -0.01015 D34 1.97394 0.00005 0.00000 0.02539 0.02539 1.99933 D35 -2.24688 0.00005 0.00000 0.02513 0.02513 -2.22175 D36 -0.12984 0.00003 0.00000 0.02453 0.02453 -0.10531 D37 -1.18280 0.00005 0.00000 0.02398 0.02398 -1.15882 D38 0.87957 0.00005 0.00000 0.02372 0.02372 0.90329 D39 2.99661 0.00003 0.00000 0.02312 0.02312 3.01973 D40 -1.56566 -0.00000 0.00000 -0.00191 -0.00191 -1.56757 D41 -1.15161 0.00002 0.00000 -0.00056 -0.00056 -1.15217 D42 -1.98335 -0.00000 0.00000 -0.00116 -0.00116 -1.98451 D43 1.60584 -0.00003 0.00000 -0.00145 -0.00146 1.60438 D44 2.01989 -0.00001 0.00000 -0.00011 -0.00011 2.01978 D45 1.18815 -0.00003 0.00000 -0.00071 -0.00071 1.18744 D46 3.13872 0.00005 0.00000 0.00288 0.00289 -3.14158 D47 0.10683 -0.00000 0.00000 0.01487 0.01486 0.12170 D48 -0.21113 0.00001 0.00000 -0.00219 -0.00219 -0.21332 D49 3.04017 -0.00004 0.00000 0.00980 0.00978 3.04995 D50 0.29492 -0.00005 0.00000 0.00278 0.00278 0.29769 D51 -0.05508 -0.00004 0.00000 0.00338 0.00338 -0.05170 D52 0.78124 -0.00005 0.00000 0.00330 0.00330 0.78454 D53 1.03210 0.00001 0.00000 -0.00152 -0.00152 1.03057 D54 -2.30881 0.00003 0.00000 -0.00466 -0.00466 -2.31348 D55 2.71764 0.00003 0.00000 -0.00158 -0.00158 2.71606 D56 -0.10746 0.00002 0.00000 0.00114 0.00114 -0.10633 D57 -0.36531 -0.00001 0.00000 0.00444 0.00445 -0.36086 D58 -1.72865 -0.00002 0.00000 0.00414 0.00416 -1.72449 D59 0.38206 -0.00000 0.00000 0.00508 0.00510 0.38716 D60 2.39366 -0.00001 0.00000 0.00465 0.00466 2.39832 D61 -0.23026 -0.00002 0.00000 0.00322 0.00323 -0.22704 D62 1.88045 -0.00001 0.00000 0.00416 0.00417 1.88461 D63 -2.39114 -0.00001 0.00000 0.00373 0.00373 -2.38741 D64 3.02082 -0.00002 0.00000 0.00035 0.00035 3.02117 D65 -1.15166 -0.00001 0.00000 0.00129 0.00129 -1.15037 D66 0.85994 -0.00001 0.00000 0.00086 0.00086 0.86080 D67 1.38815 -0.00001 0.00000 0.00111 0.00109 1.38923 D68 -2.78433 0.00000 0.00000 0.00205 0.00203 -2.78230 D69 -0.77274 0.00000 0.00000 0.00162 0.00160 -0.77114 D70 -1.29745 0.00003 0.00000 -0.00511 -0.00511 -1.30256 D71 1.73744 0.00003 0.00000 -0.00236 -0.00236 1.73507 D72 -3.04618 -0.00003 0.00000 -0.00456 -0.00455 -3.05073 D73 3.10605 0.00006 0.00000 0.00173 0.00173 3.10777 D74 -1.07991 0.00006 0.00000 0.00162 0.00162 -1.07829 D75 1.02023 0.00007 0.00000 0.00169 0.00169 1.02192 D76 1.03828 -0.00004 0.00000 -0.00002 -0.00002 1.03826 D77 3.13550 -0.00004 0.00000 -0.00013 -0.00012 3.13538 D78 -1.04754 -0.00003 0.00000 -0.00005 -0.00005 -1.04759 D79 -1.03092 0.00002 0.00000 0.00093 0.00093 -1.02999 D80 1.06630 0.00002 0.00000 0.00082 0.00082 1.06713 D81 -3.11674 0.00003 0.00000 0.00090 0.00090 -3.11584 D82 -0.36898 0.00003 0.00000 -0.00347 -0.00346 -0.37244 D83 1.78546 0.00002 0.00000 -0.00271 -0.00271 1.78275 D84 -2.39721 0.00001 0.00000 -0.00318 -0.00318 -2.40039 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.041108 0.001800 NO RMS Displacement 0.006737 0.001200 NO Predicted change in Energy=-6.189857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004659 0.140503 0.004566 2 6 0 0.010184 0.055825 1.507773 3 6 0 1.201301 -0.045629 2.218615 4 6 0 1.216284 -0.142233 3.608650 5 6 0 0.002836 -0.143545 4.294321 6 6 0 -1.211319 -0.044473 3.624169 7 6 0 -1.237981 0.060481 2.200443 8 8 0 -2.372407 0.124620 1.554791 9 6 0 -2.519277 -0.066427 4.368914 10 1 0 -3.051320 0.887053 4.286053 11 1 0 -3.191145 -0.824238 3.955795 12 1 0 -2.362465 -0.272607 5.431311 13 1 0 0.000353 -0.225961 5.378703 14 1 0 2.154678 -0.219239 4.146729 15 1 0 2.141101 -0.052213 1.671425 16 1 0 -0.716370 -0.562335 -0.421043 17 1 0 -0.290335 1.134436 -0.349145 18 1 0 0.995939 -0.075483 -0.403655 19 6 0 -3.227992 2.045323 1.116987 20 6 0 -4.408261 1.439027 0.427604 21 6 0 -4.291353 1.414510 -1.094774 22 1 0 -5.163750 0.931122 -1.544339 23 1 0 -4.219216 2.429658 -1.490341 24 1 0 -3.403535 0.855891 -1.401246 25 1 0 -4.486330 0.418445 0.814120 26 1 0 -5.309350 1.974901 0.732604 27 1 0 -2.309458 2.232548 0.597345 28 1 0 -3.247171 2.215944 2.175689 29 35 0 -3.736394 4.498330 0.811585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505600 0.000000 3 C 2.523611 1.390809 0.000000 4 C 3.812794 2.430553 1.393468 0.000000 5 C 4.299149 2.793681 2.398845 1.393772 0.000000 6 C 3.822871 2.445662 2.792188 2.429621 1.390357 7 C 2.524368 1.427491 2.441656 2.836822 2.442454 8 O 2.837938 2.384048 3.638823 4.143459 3.635756 9 C 5.045850 3.820896 4.297314 3.812894 2.524394 10 H 5.312953 4.216940 4.819645 4.441931 3.223364 11 H 5.172629 4.125024 4.787233 4.473374 3.283209 12 H 5.934939 4.596899 4.803474 4.018276 2.627557 13 H 5.386619 3.881185 3.385402 2.149090 1.087512 14 H 4.680759 3.411540 2.157937 1.084454 2.158225 15 H 2.716605 2.139921 1.087513 2.148541 3.385276 16 H 1.093164 2.151821 3.303368 4.488882 4.788245 17 H 1.095461 2.168377 3.195454 4.423113 4.825035 18 H 1.093586 2.154648 2.630469 4.018905 4.802276 19 C 3.913547 3.820549 5.020388 5.544851 5.032380 20 C 4.619414 4.754226 6.072817 6.652439 6.075674 21 C 4.613823 5.207926 6.578739 7.408085 7.064697 22 H 5.453131 6.070513 7.458401 8.271047 7.870100 23 H 5.031510 5.701894 7.018932 7.884098 7.609824 24 H 3.755512 4.555872 5.926267 6.887528 6.711313 25 H 4.571828 4.564130 5.876829 6.375231 5.707911 26 H 5.668664 5.707993 6.977059 7.438938 6.737431 27 H 3.175401 3.308737 4.488210 5.209453 4.965899 28 H 4.426694 3.965171 4.990536 5.247552 4.540742 29 Br 5.799777 5.852980 6.856247 7.340805 6.903499 6 7 8 9 10 6 C 0.000000 7 C 1.427838 0.000000 8 O 2.378874 1.306867 0.000000 9 C 1.505284 2.521922 2.824422 0.000000 10 H 2.165972 2.884647 2.915822 1.095016 0.000000 11 H 2.153536 2.771071 2.708410 1.093779 1.748468 12 H 2.154750 3.437139 3.896832 1.093521 1.769449 13 H 2.139972 3.422990 4.513890 2.719129 3.427155 14 H 3.410799 3.921276 5.227894 4.681727 5.324068 15 H 3.879689 3.422098 4.518476 5.384772 5.888950 16 H 4.108149 2.744479 2.668011 5.141992 5.450639 17 H 4.245616 2.924348 2.996619 5.354468 5.400861 18 H 4.593072 3.433687 3.901449 5.927413 6.268982 19 C 3.836688 3.012244 2.147742 3.941674 3.378725 20 C 4.758070 3.885102 2.672623 4.622615 4.127177 21 C 5.820967 4.692007 3.516584 5.931721 5.546999 22 H 6.579283 5.494822 4.248134 6.553999 6.201433 23 H 6.428606 5.303079 4.242255 6.591745 6.091825 24 H 5.556191 4.277202 3.214986 5.909935 5.698280 25 H 4.340087 3.549901 2.259114 4.091571 3.785917 26 H 5.406743 4.732399 3.567235 5.017397 4.348461 27 H 3.943652 2.904455 2.316037 4.421995 3.995909 28 H 3.369312 2.946774 2.350396 3.247965 2.501588 29 Br 5.909627 5.278778 4.641352 5.913795 5.057922 11 12 13 14 15 11 H 0.000000 12 H 1.779931 0.000000 13 H 3.545174 2.363864 0.000000 14 H 5.383335 4.696550 2.481717 0.000000 15 H 5.852112 5.870896 4.284495 2.480970 0.000000 16 H 5.034859 6.086347 5.853536 5.406030 3.578238 17 H 5.548298 6.299775 5.894355 5.293714 3.376791 18 H 6.090739 6.735322 5.869369 4.697801 2.370210 19 C 4.036653 4.973462 5.808887 6.578807 5.790873 20 C 4.364845 5.670278 6.835308 7.723594 6.831180 21 C 5.633001 7.011188 7.938249 8.467219 7.153992 22 H 6.101142 7.612874 8.714087 9.341893 8.041700 23 H 6.426909 7.658918 8.487687 8.911775 7.523967 24 H 5.618348 7.002940 7.663195 7.926516 6.403823 25 H 3.618271 5.129016 6.432806 7.457607 6.699204 26 H 4.765599 5.984419 7.390736 8.496012 7.778162 27 H 4.626068 5.444800 5.851571 6.207890 5.116762 28 H 3.523439 4.192215 5.173839 6.244604 5.867903 29 Br 6.205891 6.781695 7.559152 8.251265 7.482761 16 17 18 19 20 16 H 0.000000 17 H 1.750916 0.000000 18 H 1.780261 1.766741 0.000000 19 C 3.933658 3.407211 4.965054 0.000000 20 C 4.284357 4.201598 5.673632 1.495286 0.000000 21 C 4.140330 4.079528 5.536531 2.533881 1.527057 22 H 4.824044 5.021952 6.344776 3.474372 2.171933 23 H 4.729202 4.291391 5.886804 2.815741 2.166933 24 H 3.192651 3.297957 4.606301 2.790531 2.166614 25 H 4.086583 4.412732 5.637572 2.078913 1.094111 26 H 5.372517 5.202603 6.726948 2.117726 1.091855 27 H 3.374376 2.485669 4.153872 1.071815 2.250214 28 H 4.568019 4.035756 5.468787 1.072534 2.237751 29 Br 6.020818 4.953625 6.692648 2.523685 3.155658 21 22 23 24 25 21 C 0.000000 22 H 1.094005 0.000000 23 H 1.091881 1.772193 0.000000 24 H 1.092796 1.767624 1.774829 0.000000 25 H 2.161953 2.506804 3.070321 2.504327 0.000000 26 H 2.165564 2.509013 2.517276 3.072073 1.762544 27 H 2.731367 3.798356 2.836276 2.662059 2.841960 28 H 3.525414 4.377517 3.798726 3.829969 2.573011 29 Br 3.667715 4.506961 3.132312 4.274901 4.148237 26 27 28 29 26 H 0.000000 27 H 3.013973 0.000000 28 H 2.528474 1.835961 0.000000 29 Br 2.974579 2.686226 2.703591 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 -1.662429 2.417248 -0.783664 2 6 0 -2.343207 1.091852 -0.567568 3 6 0 -3.474283 0.736602 -1.294763 4 6 0 -4.121902 -0.480100 -1.089872 5 6 0 -3.620897 -1.352904 -0.125607 6 6 0 -2.493284 -1.038347 0.624485 7 6 0 -1.818798 0.203231 0.418879 8 8 0 -0.775318 0.525389 1.136699 9 6 0 -1.968737 -1.976572 1.678270 10 1 0 -0.980284 -2.369557 1.418302 11 1 0 -1.846664 -1.460388 2.634829 12 1 0 -2.642466 -2.826598 1.817317 13 1 0 -4.121440 -2.302393 0.049353 14 1 0 -5.002032 -0.741243 -1.667122 15 1 0 -3.860471 1.430009 -2.038221 16 1 0 -1.468195 2.913877 0.170611 17 1 0 -0.689409 2.303433 -1.273882 18 1 0 -2.273415 3.074170 -1.409027 19 6 0 1.188086 0.023722 0.425240 20 6 0 1.850851 0.626542 1.622416 21 6 0 2.390468 2.035702 1.387928 22 1 0 2.832957 2.440251 2.303019 23 1 0 3.156576 2.028546 0.609962 24 1 0 1.585319 2.707194 1.079649 25 1 0 1.088863 0.642666 2.407396 26 1 0 2.650668 -0.037889 1.955541 27 1 0 0.928137 0.615310 -0.429884 28 1 0 0.870742 -1.000687 0.439606 29 35 0 3.211956 -0.724048 -0.883872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8371999 0.2428550 0.2336016 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 1035.2590500301 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001310 0.000009 -0.000120 Ang= -0.15 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. SCF Done: E(RB3LYP) = -3078.38702245 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0017 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 0.000126748 0.000019138 -0.000035985 2 6 -0.000055878 -0.000019721 -0.000006474 3 6 0.000019217 -0.000025960 0.000005195 4 6 -0.000005154 0.000018161 -0.000003435 5 6 0.000015403 -0.000057085 0.000014866 6 6 -0.000033779 0.000035436 -0.000026795 7 6 0.000075196 -0.000134727 0.000128676 8 8 -0.000045856 0.000314379 -0.000014843 9 6 0.000032934 0.000082717 0.000012655 10 1 -0.000002207 -0.000044101 -0.000036602 11 1 -0.000027433 -0.000035607 0.000023926 12 1 -0.000000061 -0.000012695 -0.000004912 13 1 -0.000002197 0.000008526 -0.000002691 14 1 0.000003647 0.000007405 -0.000000973 15 1 -0.000000872 -0.000005764 0.000001729 16 1 0.000012696 -0.000008386 -0.000010258 17 1 -0.000216376 -0.000064470 0.000049548 18 1 0.000001684 0.000015096 0.000012346 19 6 0.000017582 0.000069156 -0.000229596 20 6 0.000229075 -0.000005920 0.000145304 21 6 -0.000027169 0.000017069 -0.000027791 22 1 -0.000016155 0.000020510 -0.000014572 23 1 0.000018112 -0.000005235 0.000005271 24 1 -0.000014679 -0.000019036 0.000003573 25 1 -0.000174226 -0.000190191 -0.000097456 26 1 -0.000035132 -0.000046119 0.000031903 27 1 0.000104618 0.000056160 0.000020684 28 1 0.000041361 0.000021723 0.000001351 29 35 -0.000041098 -0.000010459 0.000055356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314379 RMS 0.000074018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133814 RMS 0.000031615 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 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 --- -0.00990 0.00142 0.00330 0.00415 0.00671 Eigenvalues --- 0.00826 0.01045 0.01502 0.01649 0.01774 Eigenvalues --- 0.02013 0.02148 0.02168 0.02175 0.02225 Eigenvalues --- 0.02246 0.02432 0.03170 0.03617 0.03819 Eigenvalues --- 0.04058 0.04796 0.04968 0.05356 0.05547 Eigenvalues --- 0.05604 0.06748 0.07067 0.07073 0.07106 Eigenvalues --- 0.07674 0.08392 0.11288 0.11494 0.11639 Eigenvalues --- 0.12701 0.14041 0.14771 0.15953 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16402 0.18417 0.21446 Eigenvalues --- 0.22096 0.23563 0.24803 0.24943 0.28736 Eigenvalues --- 0.29667 0.30164 0.31160 0.31613 0.31707 Eigenvalues --- 0.32264 0.32728 0.34286 0.34296 0.34322 Eigenvalues --- 0.34497 0.34551 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37163 Eigenvalues --- 0.39649 0.43780 0.44980 0.46631 0.46776 Eigenvalues --- 0.59817 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52324 -0.43574 -0.26292 0.23214 0.22461 D63 D66 D64 D65 A46 1 0.21870 -0.20050 -0.19458 -0.18706 -0.15153 RFO step: Lambda0=1.087933935D-09 Lambda=-5.29325366D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00443043 RMS(Int)= 0.00002735 Iteration 2 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84517 0.00001 0.00000 -0.00001 -0.00001 2.84516 R2 2.06578 0.00000 0.00000 0.00005 0.00005 2.06583 R3 2.07012 -0.00001 0.00000 -0.00007 -0.00007 2.07005 R4 2.06658 -0.00001 0.00000 -0.00004 -0.00004 2.06654 R5 2.62825 0.00002 0.00000 -0.00003 -0.00003 2.62822 R6 2.69757 -0.00003 0.00000 -0.00000 -0.00000 2.69756 R7 2.63327 0.00000 0.00000 0.00004 0.00004 2.63331 R8 2.05510 -0.00000 0.00000 0.00001 0.00001 2.05511 R9 2.63385 0.00001 0.00000 0.00001 0.00001 2.63386 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62739 0.00002 0.00000 0.00002 0.00002 2.62742 R12 2.05510 -0.00000 0.00000 -0.00001 -0.00001 2.05509 R13 2.69822 -0.00003 0.00000 -0.00000 -0.00000 2.69822 R14 2.84457 -0.00001 0.00000 -0.00006 -0.00006 2.84451 R15 2.46962 0.00008 0.00000 -0.00014 -0.00014 2.46948 R16 4.05864 -0.00003 0.00000 0.00097 0.00097 4.05962 R17 4.26911 0.00002 0.00000 0.00655 0.00655 4.27566 R18 4.37667 0.00002 0.00000 0.00070 0.00069 4.37737 R19 4.44160 -0.00001 0.00000 0.00074 0.00074 4.44234 R20 2.06928 -0.00003 0.00000 -0.00028 -0.00028 2.06900 R21 2.06694 0.00003 0.00000 0.00028 0.00028 2.06722 R22 2.06646 -0.00000 0.00000 -0.00002 -0.00002 2.06644 R23 4.69723 -0.00006 0.00000 -0.00352 -0.00352 4.69371 R24 2.82568 0.00002 0.00000 -0.00017 -0.00017 2.82551 R25 2.02544 0.00001 0.00000 -0.00002 -0.00002 2.02542 R26 2.02679 0.00001 0.00000 -0.00002 -0.00002 2.02678 R27 4.76907 -0.00001 0.00000 0.00021 0.00021 4.76928 R28 2.88572 0.00003 0.00000 0.00021 0.00021 2.88593 R29 2.06757 0.00006 0.00000 0.00009 0.00009 2.06766 R30 2.06331 0.00002 0.00000 0.00009 0.00009 2.06340 R31 2.06737 0.00001 0.00000 0.00002 0.00002 2.06739 R32 2.06336 -0.00001 0.00000 -0.00004 -0.00004 2.06331 R33 2.06508 -0.00000 0.00000 0.00000 0.00000 2.06508 A1 1.93369 0.00000 0.00000 0.00011 0.00011 1.93380 A2 1.95454 -0.00000 0.00000 -0.00035 -0.00036 1.95418 A3 1.93720 -0.00000 0.00000 0.00006 0.00007 1.93726 A4 1.85461 -0.00003 0.00000 -0.00022 -0.00022 1.85439 A5 1.90240 -0.00000 0.00000 0.00004 0.00004 1.90244 A6 1.87839 0.00003 0.00000 0.00037 0.00037 1.87875 A7 2.11476 0.00002 0.00000 0.00016 0.00016 2.11492 A8 2.07267 -0.00001 0.00000 -0.00018 -0.00019 2.07249 A9 2.09563 -0.00000 0.00000 0.00003 0.00003 2.09566 A10 2.12246 -0.00001 0.00000 -0.00001 -0.00001 2.12245 A11 2.07530 0.00001 0.00000 0.00003 0.00004 2.07534 A12 2.08542 0.00000 0.00000 -0.00002 -0.00002 2.08540 A13 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07309 A14 2.10503 -0.00000 0.00000 -0.00002 -0.00002 2.10501 A15 2.10505 0.00000 0.00000 0.00002 0.00002 2.10507 A16 2.12128 -0.00000 0.00000 -0.00000 -0.00000 2.12128 A17 2.08587 0.00000 0.00000 0.00002 0.00002 2.08589 A18 2.07604 -0.00000 0.00000 -0.00002 -0.00002 2.07602 A19 2.09689 -0.00001 0.00000 -0.00000 -0.00000 2.09689 A20 2.11681 -0.00000 0.00000 0.00002 0.00002 2.11683 A21 2.06937 0.00001 0.00000 -0.00004 -0.00004 2.06934 A22 2.05700 0.00002 0.00000 -0.00001 -0.00001 2.05699 A23 2.11699 -0.00004 0.00000 -0.00009 -0.00009 2.11689 A24 2.10882 0.00002 0.00000 0.00009 0.00009 2.10891 A25 2.08334 0.00008 0.00000 -0.00009 -0.00009 2.08326 A26 1.79806 0.00008 0.00000 0.00079 0.00079 1.79885 A27 1.80928 0.00004 0.00000 -0.00087 -0.00087 1.80840 A28 0.98134 0.00006 0.00000 -0.00039 -0.00039 0.98095 A29 1.34028 0.00005 0.00000 -0.00062 -0.00062 1.33966 A30 1.18384 0.00007 0.00000 -0.00009 -0.00009 1.18375 A31 0.80861 -0.00001 0.00000 -0.00018 -0.00018 0.80843 A32 1.95201 -0.00000 0.00000 -0.00003 -0.00003 1.95198 A33 1.93583 0.00003 0.00000 0.00043 0.00043 1.93626 A34 1.93780 -0.00001 0.00000 -0.00006 -0.00006 1.93774 A35 1.85068 -0.00002 0.00000 -0.00037 -0.00037 1.85032 A36 1.88322 0.00002 0.00000 0.00062 0.00062 1.88384 A37 1.90118 -0.00003 0.00000 -0.00062 -0.00062 1.90055 A38 2.09051 0.00010 0.00000 0.00440 0.00440 2.09491 A39 1.61662 -0.00004 0.00000 0.00093 0.00093 1.61755 A40 2.91378 0.00005 0.00000 -0.00126 -0.00126 2.91253 A41 2.12204 0.00001 0.00000 -0.00013 -0.00013 2.12192 A42 2.10073 0.00003 0.00000 0.00036 0.00036 2.10109 A43 1.75108 -0.00001 0.00000 0.00033 0.00033 1.75141 A44 2.05568 -0.00004 0.00000 -0.00014 -0.00014 2.05554 A45 1.51495 0.00002 0.00000 -0.00058 -0.00058 1.51437 A46 1.53201 -0.00001 0.00000 -0.00060 -0.00060 1.53141 A47 1.98855 -0.00003 0.00000 0.00001 0.00001 1.98856 A48 1.84593 0.00010 0.00000 0.00170 0.00170 1.84763 A49 1.90036 -0.00001 0.00000 -0.00025 -0.00025 1.90011 A50 1.92056 -0.00004 0.00000 -0.00049 -0.00049 1.92007 A51 1.92788 0.00002 0.00000 -0.00026 -0.00026 1.92762 A52 1.87574 -0.00004 0.00000 -0.00069 -0.00069 1.87505 A53 1.93448 0.00002 0.00000 0.00009 0.00009 1.93458 A54 1.92976 -0.00001 0.00000 -0.00013 -0.00013 1.92963 A55 1.92836 -0.00001 0.00000 -0.00004 -0.00004 1.92832 A56 1.89084 -0.00001 0.00000 -0.00008 -0.00008 1.89076 A57 1.88257 -0.00000 0.00000 0.00007 0.00007 1.88264 A58 1.89651 0.00000 0.00000 0.00009 0.00009 1.89660 A59 1.74201 -0.00010 0.00000 -0.00187 -0.00187 1.74013 A60 1.34633 -0.00007 0.00000 -0.00170 -0.00170 1.34462 A61 2.50408 -0.00009 0.00000 -0.00122 -0.00122 2.50286 A62 3.13834 0.00013 0.00000 0.00016 0.00016 3.13851 A63 3.34405 -0.00002 0.00000 0.00152 0.00152 3.34557 D1 2.30046 -0.00003 0.00000 -0.00447 -0.00447 2.29599 D2 -0.82444 -0.00003 0.00000 -0.00457 -0.00457 -0.82901 D3 -1.91545 -0.00007 0.00000 -0.00491 -0.00491 -1.92035 D4 1.24284 -0.00007 0.00000 -0.00501 -0.00501 1.23783 D5 0.18433 -0.00003 0.00000 -0.00464 -0.00464 0.17970 D6 -2.94057 -0.00003 0.00000 -0.00474 -0.00474 -2.94530 D7 -0.83820 0.00002 0.00000 0.00362 0.00362 -0.83458 D8 1.27541 -0.00000 0.00000 0.00340 0.00340 1.27882 D9 -2.97190 -0.00000 0.00000 0.00351 0.00351 -2.96839 D10 -3.12664 0.00000 0.00000 -0.00033 -0.00033 -3.12698 D11 0.01179 0.00000 0.00000 -0.00017 -0.00017 0.01162 D12 -0.00196 0.00001 0.00000 -0.00023 -0.00023 -0.00219 D13 3.13647 0.00000 0.00000 -0.00007 -0.00007 3.13640 D14 3.12262 -0.00001 0.00000 0.00043 0.00043 3.12305 D15 0.01051 -0.00003 0.00000 0.00081 0.00081 0.01132 D16 -0.00247 -0.00002 0.00000 0.00033 0.00033 -0.00214 D17 -3.11458 -0.00003 0.00000 0.00070 0.00071 -3.11387 D18 0.00600 0.00001 0.00000 0.00006 0.00006 0.00607 D19 -3.14009 0.00000 0.00000 0.00039 0.00039 -3.13970 D20 -3.13241 0.00001 0.00000 -0.00010 -0.00010 -3.13251 D21 0.00468 0.00001 0.00000 0.00022 0.00022 0.00490 D22 -0.00563 -0.00001 0.00000 -0.00001 -0.00001 -0.00563 D23 3.13360 -0.00000 0.00000 0.00038 0.00038 3.13397 D24 3.14047 -0.00001 0.00000 -0.00033 -0.00033 3.14014 D25 -0.00350 0.00000 0.00000 0.00006 0.00005 -0.00344 D26 0.00122 0.00001 0.00000 0.00012 0.00012 0.00134 D27 3.12601 0.00001 0.00000 -0.00089 -0.00089 3.12512 D28 -3.13801 -0.00001 0.00000 -0.00026 -0.00026 -3.13827 D29 -0.01323 -0.00000 0.00000 -0.00127 -0.00127 -0.01450 D30 0.00283 0.00001 0.00000 -0.00028 -0.00028 0.00255 D31 3.11508 0.00003 0.00000 -0.00065 -0.00065 3.11443 D32 -3.12241 0.00000 0.00000 0.00070 0.00070 -3.12171 D33 -0.01015 0.00002 0.00000 0.00033 0.00032 -0.00983 D34 1.99933 0.00003 0.00000 0.01568 0.01568 2.01501 D35 -2.22175 0.00002 0.00000 0.01548 0.01548 -2.20627 D36 -0.10531 0.00000 0.00000 0.01495 0.01495 -0.09037 D37 -1.15882 0.00003 0.00000 0.01469 0.01469 -1.14412 D38 0.90329 0.00003 0.00000 0.01449 0.01449 0.91778 D39 3.01973 0.00001 0.00000 0.01396 0.01396 3.03369 D40 -1.56757 -0.00001 0.00000 -0.00154 -0.00154 -1.56910 D41 -1.15217 0.00001 0.00000 -0.00092 -0.00092 -1.15309 D42 -1.98451 -0.00000 0.00000 -0.00074 -0.00074 -1.98525 D43 1.60438 -0.00003 0.00000 -0.00115 -0.00115 1.60323 D44 2.01978 -0.00001 0.00000 -0.00053 -0.00053 2.01925 D45 1.18744 -0.00002 0.00000 -0.00035 -0.00035 1.18709 D46 -3.14158 0.00005 0.00000 0.00210 0.00210 -3.13948 D47 0.12170 -0.00002 0.00000 0.00163 0.00163 0.12333 D48 -0.21332 0.00002 0.00000 0.00046 0.00046 -0.21286 D49 3.04995 -0.00005 0.00000 -0.00000 -0.00000 3.04995 D50 0.29769 -0.00003 0.00000 -0.00080 -0.00080 0.29690 D51 -0.05170 -0.00003 0.00000 -0.00102 -0.00102 -0.05272 D52 0.78454 -0.00005 0.00000 -0.00101 -0.00101 0.78353 D53 1.03057 0.00001 0.00000 0.00086 0.00086 1.03144 D54 -2.31348 0.00004 0.00000 -0.00066 -0.00066 -2.31414 D55 2.71606 -0.00001 0.00000 -0.00111 -0.00111 2.71495 D56 -0.10633 -0.00001 0.00000 -0.00237 -0.00238 -0.10870 D57 -0.36086 0.00000 0.00000 -0.00029 -0.00029 -0.36114 D58 -1.72449 -0.00002 0.00000 -0.00074 -0.00074 -1.72523 D59 0.38716 -0.00001 0.00000 -0.00017 -0.00017 0.38699 D60 2.39832 -0.00001 0.00000 -0.00022 -0.00022 2.39810 D61 -0.22704 -0.00002 0.00000 -0.00027 -0.00027 -0.22731 D62 1.88461 -0.00001 0.00000 0.00030 0.00030 1.88491 D63 -2.38741 -0.00001 0.00000 0.00025 0.00025 -2.38716 D64 3.02117 -0.00001 0.00000 -0.00122 -0.00122 3.01995 D65 -1.15037 0.00000 0.00000 -0.00065 -0.00065 -1.15102 D66 0.86080 0.00000 0.00000 -0.00070 -0.00070 0.86010 D67 1.38923 0.00000 0.00000 -0.00079 -0.00079 1.38845 D68 -2.78230 0.00001 0.00000 -0.00022 -0.00022 -2.78252 D69 -0.77114 0.00001 0.00000 -0.00027 -0.00026 -0.77140 D70 -1.30256 0.00002 0.00000 -0.00339 -0.00339 -1.30595 D71 1.73507 0.00001 0.00000 -0.00244 -0.00244 1.73263 D72 -3.05073 0.00002 0.00000 -0.00341 -0.00341 -3.05414 D73 3.10777 0.00005 0.00000 0.00508 0.00508 3.11285 D74 -1.07829 0.00005 0.00000 0.00495 0.00495 -1.07334 D75 1.02192 0.00005 0.00000 0.00496 0.00496 1.02688 D76 1.03826 -0.00003 0.00000 0.00325 0.00325 1.04151 D77 3.13538 -0.00003 0.00000 0.00312 0.00312 3.13850 D78 -1.04759 -0.00004 0.00000 0.00313 0.00313 -1.04446 D79 -1.02999 0.00003 0.00000 0.00456 0.00456 -1.02543 D80 1.06713 0.00003 0.00000 0.00444 0.00444 1.07156 D81 -3.11584 0.00003 0.00000 0.00444 0.00444 -3.11140 D82 -0.37244 0.00002 0.00000 0.00082 0.00081 -0.37163 D83 1.78275 0.00003 0.00000 0.00160 0.00160 1.78435 D84 -2.40039 0.00001 0.00000 0.00059 0.00059 -2.39980 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.026878 0.001800 NO RMS Displacement 0.004429 0.001200 NO Predicted change in Energy=-2.645872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006822 0.140168 0.004847 2 6 0 0.011699 0.055341 1.508041 3 6 0 1.202371 -0.046407 2.219554 4 6 0 1.216531 -0.142748 3.609635 5 6 0 0.002682 -0.143563 4.294610 6 6 0 -1.211067 -0.044244 3.623731 7 6 0 -1.236878 0.060303 2.199961 8 8 0 -2.370801 0.123936 1.553524 9 6 0 -2.519487 -0.066792 4.367578 10 1 0 -3.058842 0.881188 4.271830 11 1 0 -3.185474 -0.835046 3.963944 12 1 0 -2.362064 -0.258598 5.432565 13 1 0 -0.000458 -0.225412 5.379030 14 1 0 2.154616 -0.219631 4.148269 15 1 0 2.142501 -0.053287 1.672927 16 1 0 -0.710896 -0.565680 -0.421450 17 1 0 -0.292640 1.132826 -0.348572 18 1 0 0.999286 -0.071348 -0.402782 19 6 0 -3.227749 2.044765 1.116419 20 6 0 -4.409005 1.439308 0.428181 21 6 0 -4.294284 1.416242 -1.094499 22 1 0 -5.169753 0.937999 -1.543623 23 1 0 -4.217561 2.431574 -1.488668 24 1 0 -3.409710 0.853544 -1.402887 25 1 0 -4.488487 0.418219 0.813202 26 1 0 -5.309421 1.975517 0.734748 27 1 0 -2.309921 2.232108 0.595593 28 1 0 -3.245466 2.215535 2.175111 29 35 0 -3.734640 4.498421 0.812826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505593 0.000000 3 C 2.523703 1.390793 0.000000 4 C 3.812864 2.430547 1.393488 0.000000 5 C 4.299138 2.793674 2.398865 1.393780 0.000000 6 C 3.822771 2.445653 2.792204 2.429636 1.390370 7 C 2.524221 1.427489 2.441661 2.836834 2.442462 8 O 2.837561 2.383921 3.638705 4.143388 3.635729 9 C 5.045640 3.820834 4.297284 3.812883 2.524391 10 H 5.306085 4.212930 4.819772 4.445870 3.228554 11 H 5.178440 4.128701 4.787279 4.470174 3.278997 12 H 5.935550 4.597304 4.803505 4.017815 2.626822 13 H 5.386608 3.881177 3.385430 2.149106 1.087509 14 H 4.680857 3.411526 2.157943 1.084455 2.158246 15 H 2.716808 2.139931 1.087517 2.148549 3.385292 16 H 1.093192 2.151917 3.302293 4.488151 4.788382 17 H 1.095423 2.168088 3.197017 4.424035 4.824471 18 H 1.093566 2.154675 2.630307 4.018929 4.802492 19 C 3.914783 3.821675 5.021541 5.545536 5.032431 20 C 4.622392 4.756479 6.074859 6.653661 6.075997 21 C 4.619138 5.212174 6.582971 7.411370 7.066782 22 H 5.461796 6.077762 7.465556 8.276999 7.874568 23 H 5.032548 5.702052 7.019043 7.883476 7.608422 24 H 3.763417 4.562529 5.933236 6.893481 6.715662 25 H 4.575866 4.567949 5.880440 6.378240 5.710201 26 H 5.671304 5.709587 6.978271 7.439091 6.736583 27 H 3.176868 3.310710 4.490554 5.211550 4.967361 28 H 4.426575 3.964915 4.990151 5.246787 4.539612 29 Br 5.800494 5.853148 6.856269 7.340074 6.902058 6 7 8 9 10 6 C 0.000000 7 C 1.427836 0.000000 8 O 2.378871 1.306794 0.000000 9 C 1.505251 2.521864 2.824426 0.000000 10 H 2.165809 2.878549 2.904482 1.094869 0.000000 11 H 2.153926 2.776745 2.719093 1.093926 1.748225 12 H 2.154675 3.437654 3.897867 1.093513 1.769723 13 H 2.139969 3.422988 4.513875 2.719136 3.435719 14 H 3.410824 3.921288 5.227823 4.681741 5.329842 15 H 3.879708 3.422115 4.518358 5.384743 5.889101 16 H 4.109204 2.745962 2.670463 5.143411 5.443634 17 H 4.243606 2.921800 2.992421 5.351635 5.391039 18 H 4.593387 3.433954 3.901635 5.927742 6.263204 19 C 3.836350 3.012594 2.148256 3.940856 3.367352 20 C 4.758075 3.886291 2.674113 4.621414 4.111943 21 C 5.822452 4.694654 3.518788 5.931575 5.532638 22 H 6.583126 5.500207 4.253135 6.555594 6.186975 23 H 6.426921 5.302206 4.241539 6.589454 6.076978 24 H 5.559402 4.281466 3.217457 5.910819 5.685620 25 H 4.342169 3.553050 2.262581 4.092161 3.770985 26 H 5.405753 4.732917 3.568506 5.015198 4.332852 27 H 3.944475 2.905539 2.316404 4.422299 3.987553 28 H 3.368068 2.946195 2.350786 3.246994 2.492295 29 Br 5.908081 5.278243 4.641639 5.912193 5.050325 11 12 13 14 15 11 H 0.000000 12 H 1.779647 0.000000 13 H 3.538142 2.362445 0.000000 14 H 5.378594 4.695884 2.481764 0.000000 15 H 5.852113 5.870957 4.284519 2.480955 0.000000 16 H 5.042596 6.090168 5.853723 5.404928 3.576428 17 H 5.553270 6.296040 5.893692 5.295260 3.379828 18 H 6.096208 6.736840 5.869632 4.697749 2.369776 19 C 4.050124 4.968301 5.808525 6.579473 5.792332 20 C 4.378509 5.667161 6.835019 7.724783 6.833701 21 C 5.646734 7.010074 7.939682 8.470597 7.158936 22 H 6.116727 7.614602 8.717698 9.347948 8.049715 23 H 6.439487 7.653977 8.485801 8.911150 7.524667 24 H 5.630674 7.004130 7.666912 7.932766 6.411710 25 H 3.632588 5.130134 6.434551 7.460586 6.703092 26 H 4.778925 5.978936 7.389082 8.496037 7.779934 27 H 4.638946 5.440831 5.852717 6.210042 5.119350 28 H 3.536886 4.184822 5.172368 6.243739 5.867702 29 Br 6.219084 6.771646 7.557045 8.250366 7.483222 16 17 18 19 20 16 H 0.000000 17 H 1.750764 0.000000 18 H 1.780291 1.766932 0.000000 19 C 3.938782 3.404805 4.965253 0.000000 20 C 4.291603 4.200207 5.676460 1.495197 0.000000 21 C 4.149901 4.080428 5.541957 2.533909 1.527170 22 H 4.837533 5.025171 6.354317 3.474497 2.172109 23 H 4.734890 4.288540 5.887212 2.813508 2.166922 24 H 3.203281 3.302379 4.614638 2.792672 2.166684 25 H 4.094217 4.411974 5.642158 2.080156 1.094158 26 H 5.379675 5.201135 6.729296 2.117505 1.091902 27 H 3.379182 2.483806 4.153735 1.071805 2.250048 28 H 4.571797 4.032421 5.467476 1.072524 2.237882 29 Br 6.025909 4.952115 6.691080 2.523794 3.156088 21 22 23 24 25 21 C 0.000000 22 H 1.094018 0.000000 23 H 1.091859 1.772133 0.000000 24 H 1.092796 1.767679 1.774869 0.000000 25 H 2.161733 2.507772 3.070115 2.502862 0.000000 26 H 2.165511 2.507374 2.518675 3.072004 1.762176 27 H 2.731254 3.798632 2.832494 2.665314 2.843184 28 H 3.525513 4.377666 3.796699 3.831980 2.574925 29 Br 3.667549 4.504332 3.130805 4.277861 4.149257 26 27 28 29 26 H 0.000000 27 H 3.013670 0.000000 28 H 2.528273 1.835864 0.000000 29 Br 2.975076 2.685738 2.703088 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 -1.664011 2.416661 -0.786776 2 6 0 -2.344234 1.091299 -0.568776 3 6 0 -3.475487 0.734581 -1.294945 4 6 0 -4.122215 -0.482337 -1.088399 5 6 0 -3.620132 -1.353773 -0.123446 6 6 0 -2.492318 -1.037665 0.625712 7 6 0 -1.818837 0.204190 0.418502 8 8 0 -0.775677 0.528209 1.135817 9 6 0 -1.967250 -1.973853 1.681002 10 1 0 -0.972193 -2.354751 1.428977 11 1 0 -1.859601 -1.460160 2.640796 12 1 0 -2.633115 -2.831446 1.811101 13 1 0 -4.119740 -2.303555 0.052572 14 1 0 -5.002300 -0.744787 -1.665125 15 1 0 -3.862477 1.426881 -2.039023 16 1 0 -1.473566 2.916680 0.166525 17 1 0 -0.689052 2.301810 -1.272796 18 1 0 -2.273304 3.070921 -1.416531 19 6 0 1.188427 0.025204 0.425684 20 6 0 1.851890 0.627727 1.622512 21 6 0 2.393736 2.036020 1.387216 22 1 0 2.841327 2.438555 2.300727 23 1 0 3.156353 2.027858 0.605869 24 1 0 1.588746 2.709670 1.083259 25 1 0 1.091170 0.645736 2.408745 26 1 0 2.650965 -0.037656 1.955669 27 1 0 0.929343 0.616802 -0.429683 28 1 0 0.870397 -0.998985 0.439889 29 35 0 3.211002 -0.725073 -0.884206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8369428 0.2428433 0.2336126 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 1035.2132697052 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000518 -0.000122 -0.000012 Ang= 0.06 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. SCF Done: E(RB3LYP) = -3078.38702617 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0017 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 0.000102370 0.000021236 -0.000004775 2 6 -0.000054353 0.000005193 -0.000014870 3 6 0.000026357 -0.000020877 0.000010705 4 6 -0.000007366 0.000012365 -0.000010760 5 6 0.000010796 -0.000011849 0.000014682 6 6 -0.000037489 0.000004610 -0.000034134 7 6 0.000103580 -0.000178952 0.000130954 8 8 -0.000151963 0.000339058 -0.000035556 9 6 0.000017936 0.000051000 0.000009361 10 1 0.000004975 -0.000020734 -0.000012863 11 1 -0.000015525 -0.000016713 0.000010655 12 1 -0.000001476 -0.000015437 -0.000005301 13 1 -0.000001163 0.000002396 -0.000002837 14 1 0.000001310 0.000002194 0.000000364 15 1 -0.000003414 -0.000001878 0.000000728 16 1 0.000018665 -0.000015738 -0.000014899 17 1 -0.000193887 -0.000061021 0.000028295 18 1 0.000003649 0.000014495 0.000005770 19 6 0.000092272 0.000042913 -0.000197764 20 6 0.000059360 -0.000011109 0.000050572 21 6 -0.000003701 0.000017181 0.000003498 22 1 -0.000002602 0.000009977 0.000002139 23 1 0.000003477 0.000004462 -0.000006696 24 1 -0.000003270 -0.000005736 -0.000001676 25 1 -0.000041524 -0.000143503 -0.000020060 26 1 -0.000014096 -0.000030332 0.000023732 27 1 0.000116145 0.000025219 0.000025751 28 1 0.000034699 -0.000005308 0.000000705 29 35 -0.000063759 -0.000013113 0.000044280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339058 RMS 0.000065092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128227 RMS 0.000028097 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 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 --- -0.00994 0.00135 0.00273 0.00428 0.00660 Eigenvalues --- 0.00826 0.01046 0.01502 0.01650 0.01772 Eigenvalues --- 0.02013 0.02147 0.02168 0.02175 0.02225 Eigenvalues --- 0.02248 0.02433 0.03172 0.03614 0.03823 Eigenvalues --- 0.04058 0.04791 0.04967 0.05356 0.05547 Eigenvalues --- 0.05604 0.06740 0.07066 0.07068 0.07105 Eigenvalues --- 0.07673 0.08392 0.11277 0.11477 0.11635 Eigenvalues --- 0.12687 0.14027 0.14744 0.15951 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16016 0.16391 0.18417 0.21448 Eigenvalues --- 0.22096 0.23563 0.24802 0.24943 0.28734 Eigenvalues --- 0.29667 0.30164 0.31160 0.31612 0.31707 Eigenvalues --- 0.32262 0.32729 0.34286 0.34295 0.34322 Eigenvalues --- 0.34497 0.34550 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37162 Eigenvalues --- 0.39649 0.43780 0.44980 0.46630 0.46775 Eigenvalues --- 0.59813 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52375 -0.43558 -0.26350 0.23250 0.22514 D63 D66 D64 D65 A46 1 0.21905 -0.20043 -0.19434 -0.18699 -0.15136 RFO step: Lambda0=1.616693194D-09 Lambda=-3.28031025D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355059 RMS(Int)= 0.00001504 Iteration 2 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84516 0.00000 0.00000 -0.00005 -0.00005 2.84511 R2 2.06583 0.00000 0.00000 0.00007 0.00007 2.06590 R3 2.07005 -0.00001 0.00000 -0.00007 -0.00006 2.06999 R4 2.06654 -0.00000 0.00000 -0.00002 -0.00002 2.06652 R5 2.62822 0.00002 0.00000 0.00000 0.00000 2.62822 R6 2.69756 -0.00003 0.00000 -0.00005 -0.00005 2.69751 R7 2.63331 -0.00000 0.00000 0.00002 0.00002 2.63333 R8 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05511 R9 2.63386 0.00001 0.00000 0.00001 0.00001 2.63388 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62742 0.00001 0.00000 0.00002 0.00002 2.62744 R12 2.05509 -0.00000 0.00000 -0.00001 -0.00001 2.05509 R13 2.69822 -0.00003 0.00000 -0.00004 -0.00004 2.69818 R14 2.84451 -0.00000 0.00000 -0.00005 -0.00005 2.84446 R15 2.46948 0.00010 0.00000 -0.00001 -0.00000 2.46948 R16 4.05962 -0.00004 0.00000 0.00002 0.00002 4.05964 R17 4.27566 -0.00004 0.00000 0.00204 0.00204 4.27770 R18 4.37737 0.00001 0.00000 0.00057 0.00057 4.37794 R19 4.44234 -0.00002 0.00000 -0.00096 -0.00096 4.44138 R20 2.06900 -0.00002 0.00000 -0.00023 -0.00023 2.06878 R21 2.06722 0.00002 0.00000 0.00022 0.00022 2.06744 R22 2.06644 -0.00000 0.00000 -0.00002 -0.00002 2.06642 R23 4.69371 -0.00006 0.00000 -0.00497 -0.00497 4.68874 R24 2.82551 0.00004 0.00000 -0.00005 -0.00005 2.82546 R25 2.02542 0.00002 0.00000 0.00004 0.00004 2.02546 R26 2.02678 0.00001 0.00000 -0.00003 -0.00003 2.02675 R27 4.76928 -0.00001 0.00000 -0.00079 -0.00079 4.76849 R28 2.88593 0.00000 0.00000 0.00013 0.00013 2.88606 R29 2.06766 0.00004 0.00000 0.00012 0.00012 2.06778 R30 2.06340 0.00000 0.00000 0.00005 0.00005 2.06345 R31 2.06739 -0.00000 0.00000 -0.00002 -0.00002 2.06738 R32 2.06331 0.00001 0.00000 0.00001 0.00001 2.06333 R33 2.06508 0.00000 0.00000 0.00002 0.00002 2.06510 A1 1.93380 0.00000 0.00000 0.00010 0.00010 1.93390 A2 1.95418 0.00001 0.00000 -0.00013 -0.00014 1.95404 A3 1.93726 -0.00000 0.00000 0.00005 0.00005 1.93732 A4 1.85439 -0.00003 0.00000 -0.00026 -0.00025 1.85414 A5 1.90244 -0.00001 0.00000 -0.00005 -0.00005 1.90238 A6 1.87875 0.00002 0.00000 0.00029 0.00029 1.87904 A7 2.11492 0.00001 0.00000 0.00012 0.00012 2.11504 A8 2.07249 -0.00001 0.00000 -0.00013 -0.00014 2.07235 A9 2.09566 -0.00000 0.00000 0.00002 0.00002 2.09567 A10 2.12245 -0.00001 0.00000 -0.00005 -0.00005 2.12240 A11 2.07534 0.00000 0.00000 0.00003 0.00003 2.07537 A12 2.08540 0.00001 0.00000 0.00002 0.00002 2.08541 A13 2.07309 0.00001 0.00000 0.00002 0.00002 2.07312 A14 2.10501 -0.00000 0.00000 -0.00002 -0.00002 2.10499 A15 2.10507 -0.00000 0.00000 -0.00000 -0.00000 2.10507 A16 2.12128 -0.00000 0.00000 0.00000 0.00000 2.12128 A17 2.08589 0.00000 0.00000 0.00002 0.00002 2.08590 A18 2.07602 0.00000 0.00000 -0.00002 -0.00002 2.07600 A19 2.09689 -0.00001 0.00000 -0.00004 -0.00004 2.09685 A20 2.11683 -0.00000 0.00000 -0.00000 -0.00000 2.11683 A21 2.06934 0.00002 0.00000 0.00003 0.00003 2.06937 A22 2.05699 0.00003 0.00000 0.00005 0.00005 2.05704 A23 2.11689 -0.00004 0.00000 -0.00011 -0.00012 2.11678 A24 2.10891 0.00002 0.00000 0.00006 0.00006 2.10897 A25 2.08326 0.00008 0.00000 0.00005 0.00005 2.08331 A26 1.79885 0.00008 0.00000 0.00095 0.00095 1.79980 A27 1.80840 0.00004 0.00000 -0.00096 -0.00095 1.80745 A28 0.98095 0.00005 0.00000 0.00021 0.00021 0.98117 A29 1.33966 0.00005 0.00000 -0.00007 -0.00007 1.33959 A30 1.18375 0.00006 0.00000 0.00063 0.00063 1.18438 A31 0.80843 0.00000 0.00000 -0.00001 -0.00001 0.80842 A32 1.95198 -0.00000 0.00000 -0.00004 -0.00004 1.95194 A33 1.93626 0.00002 0.00000 0.00032 0.00032 1.93657 A34 1.93774 -0.00000 0.00000 -0.00003 -0.00003 1.93771 A35 1.85032 -0.00001 0.00000 -0.00027 -0.00027 1.85004 A36 1.88384 0.00001 0.00000 0.00052 0.00052 1.88436 A37 1.90055 -0.00002 0.00000 -0.00051 -0.00051 1.90004 A38 2.09491 0.00009 0.00000 0.00462 0.00462 2.09953 A39 1.61755 -0.00004 0.00000 0.00013 0.00012 1.61768 A40 2.91253 0.00009 0.00000 -0.00007 -0.00008 2.91245 A41 2.12192 0.00001 0.00000 -0.00009 -0.00009 2.12182 A42 2.10109 0.00002 0.00000 0.00031 0.00032 2.10141 A43 1.75141 -0.00005 0.00000 0.00005 0.00005 1.75146 A44 2.05554 -0.00003 0.00000 -0.00023 -0.00023 2.05531 A45 1.51437 0.00004 0.00000 0.00030 0.00030 1.51467 A46 1.53141 0.00001 0.00000 -0.00030 -0.00030 1.53111 A47 1.98856 -0.00003 0.00000 -0.00024 -0.00024 1.98832 A48 1.84763 0.00005 0.00000 0.00125 0.00125 1.84888 A49 1.90011 0.00000 0.00000 -0.00012 -0.00012 1.89999 A50 1.92007 -0.00001 0.00000 -0.00021 -0.00021 1.91986 A51 1.92762 0.00001 0.00000 -0.00023 -0.00023 1.92739 A52 1.87505 -0.00003 0.00000 -0.00042 -0.00041 1.87464 A53 1.93458 -0.00000 0.00000 -0.00007 -0.00007 1.93451 A54 1.92963 0.00001 0.00000 0.00000 0.00000 1.92963 A55 1.92832 0.00000 0.00000 0.00003 0.00003 1.92835 A56 1.89076 -0.00000 0.00000 -0.00011 -0.00011 1.89065 A57 1.88264 0.00000 0.00000 0.00006 0.00006 1.88270 A58 1.89660 -0.00000 0.00000 0.00009 0.00009 1.89669 A59 1.74013 -0.00005 0.00000 -0.00096 -0.00096 1.73917 A60 1.34462 -0.00005 0.00000 -0.00151 -0.00151 1.34311 A61 2.50286 -0.00008 0.00000 -0.00140 -0.00141 2.50145 A62 3.13851 0.00013 0.00000 0.00088 0.00088 3.13939 A63 3.34557 -0.00002 0.00000 0.00128 0.00128 3.34685 D1 2.29599 -0.00003 0.00000 -0.00492 -0.00492 2.29107 D2 -0.82901 -0.00003 0.00000 -0.00476 -0.00476 -0.83377 D3 -1.92035 -0.00006 0.00000 -0.00527 -0.00526 -1.92562 D4 1.23783 -0.00006 0.00000 -0.00510 -0.00510 1.23273 D5 0.17970 -0.00003 0.00000 -0.00496 -0.00496 0.17474 D6 -2.94530 -0.00003 0.00000 -0.00479 -0.00479 -2.95010 D7 -0.83458 0.00002 0.00000 0.00429 0.00429 -0.83028 D8 1.27882 0.00001 0.00000 0.00417 0.00417 1.28299 D9 -2.96839 -0.00000 0.00000 0.00412 0.00412 -2.96426 D10 -3.12698 0.00001 0.00000 0.00013 0.00013 -3.12684 D11 0.01162 0.00000 0.00000 0.00011 0.00011 0.01173 D12 -0.00219 0.00001 0.00000 -0.00003 -0.00003 -0.00222 D13 3.13640 0.00000 0.00000 -0.00006 -0.00006 3.13635 D14 3.12305 -0.00001 0.00000 -0.00004 -0.00003 3.12302 D15 0.01132 -0.00004 0.00000 0.00005 0.00005 0.01137 D16 -0.00214 -0.00002 0.00000 0.00012 0.00012 -0.00201 D17 -3.11387 -0.00004 0.00000 0.00021 0.00021 -3.11366 D18 0.00607 0.00000 0.00000 -0.00011 -0.00011 0.00596 D19 -3.13970 -0.00000 0.00000 0.00019 0.00019 -3.13951 D20 -3.13251 0.00001 0.00000 -0.00009 -0.00009 -3.13260 D21 0.00490 0.00000 0.00000 0.00022 0.00022 0.00512 D22 -0.00563 -0.00001 0.00000 0.00016 0.00016 -0.00547 D23 3.13397 -0.00000 0.00000 0.00030 0.00030 3.13428 D24 3.14014 -0.00001 0.00000 -0.00014 -0.00014 3.13999 D25 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00344 D26 0.00134 0.00000 0.00000 -0.00007 -0.00007 0.00128 D27 3.12512 0.00001 0.00000 -0.00077 -0.00077 3.12435 D28 -3.13827 -0.00000 0.00000 -0.00021 -0.00021 -3.13848 D29 -0.01450 0.00000 0.00000 -0.00092 -0.00092 -0.01541 D30 0.00255 0.00001 0.00000 -0.00008 -0.00008 0.00248 D31 3.11443 0.00003 0.00000 -0.00016 -0.00016 3.11427 D32 -3.12171 0.00000 0.00000 0.00061 0.00061 -3.12109 D33 -0.00983 0.00002 0.00000 0.00053 0.00053 -0.00930 D34 2.01501 0.00000 0.00000 0.01150 0.01150 2.02652 D35 -2.20627 0.00000 0.00000 0.01135 0.01135 -2.19492 D36 -0.09037 -0.00001 0.00000 0.01089 0.01089 -0.07948 D37 -1.14412 0.00001 0.00000 0.01081 0.01081 -1.13332 D38 0.91778 0.00001 0.00000 0.01065 0.01065 0.92843 D39 3.03369 -0.00000 0.00000 0.01019 0.01019 3.04388 D40 -1.56910 -0.00000 0.00000 -0.00078 -0.00078 -1.56988 D41 -1.15309 0.00002 0.00000 -0.00005 -0.00005 -1.15314 D42 -1.98525 0.00001 0.00000 -0.00006 -0.00006 -1.98531 D43 1.60323 -0.00003 0.00000 -0.00069 -0.00069 1.60254 D44 2.01925 -0.00000 0.00000 0.00003 0.00004 2.01928 D45 1.18709 -0.00002 0.00000 0.00003 0.00003 1.18712 D46 -3.13948 0.00005 0.00000 0.00238 0.00238 -3.13710 D47 0.12333 -0.00002 0.00000 -0.00108 -0.00108 0.12225 D48 -0.21286 0.00001 0.00000 0.00072 0.00072 -0.21213 D49 3.04995 -0.00005 0.00000 -0.00274 -0.00274 3.04721 D50 0.29690 -0.00002 0.00000 -0.00110 -0.00110 0.29580 D51 -0.05272 -0.00002 0.00000 -0.00136 -0.00136 -0.05408 D52 0.78353 -0.00003 0.00000 -0.00132 -0.00132 0.78221 D53 1.03144 0.00000 0.00000 0.00084 0.00083 1.03227 D54 -2.31414 0.00003 0.00000 -0.00044 -0.00044 -2.31458 D55 2.71495 -0.00001 0.00000 -0.00138 -0.00138 2.71357 D56 -0.10870 -0.00001 0.00000 -0.00297 -0.00297 -0.11168 D57 -0.36114 0.00000 0.00000 -0.00059 -0.00059 -0.36173 D58 -1.72523 -0.00002 0.00000 -0.00145 -0.00145 -1.72668 D59 0.38699 -0.00001 0.00000 -0.00099 -0.00099 0.38600 D60 2.39810 -0.00002 0.00000 -0.00089 -0.00089 2.39722 D61 -0.22731 -0.00002 0.00000 -0.00104 -0.00104 -0.22835 D62 1.88491 -0.00001 0.00000 -0.00058 -0.00058 1.88433 D63 -2.38716 -0.00002 0.00000 -0.00047 -0.00048 -2.38763 D64 3.01995 -0.00001 0.00000 -0.00093 -0.00093 3.01902 D65 -1.15102 0.00000 0.00000 -0.00047 -0.00047 -1.15149 D66 0.86010 -0.00000 0.00000 -0.00036 -0.00036 0.85973 D67 1.38845 0.00000 0.00000 -0.00067 -0.00067 1.38778 D68 -2.78252 0.00001 0.00000 -0.00021 -0.00021 -2.78273 D69 -0.77140 0.00001 0.00000 -0.00010 -0.00010 -0.77151 D70 -1.30595 0.00002 0.00000 -0.00292 -0.00292 -1.30887 D71 1.73263 0.00001 0.00000 -0.00300 -0.00300 1.72964 D72 -3.05414 0.00004 0.00000 -0.00315 -0.00315 -3.05730 D73 3.11285 0.00002 0.00000 0.00467 0.00467 3.11753 D74 -1.07334 0.00002 0.00000 0.00449 0.00449 -1.06885 D75 1.02688 0.00002 0.00000 0.00462 0.00462 1.03150 D76 1.04151 -0.00002 0.00000 0.00338 0.00338 1.04489 D77 3.13850 -0.00002 0.00000 0.00320 0.00320 -3.14149 D78 -1.04446 -0.00002 0.00000 0.00333 0.00333 -1.04114 D79 -1.02543 0.00001 0.00000 0.00416 0.00416 -1.02127 D80 1.07156 0.00001 0.00000 0.00398 0.00398 1.07554 D81 -3.11140 0.00001 0.00000 0.00411 0.00411 -3.10729 D82 -0.37163 0.00002 0.00000 0.00120 0.00120 -0.37043 D83 1.78435 0.00001 0.00000 0.00157 0.00157 1.78592 D84 -2.39980 0.00000 0.00000 0.00092 0.00092 -2.39888 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.020323 0.001800 NO RMS Displacement 0.003549 0.001200 NO Predicted change in Energy=-1.639087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008733 0.139787 0.005104 2 6 0 0.012936 0.055141 1.508283 3 6 0 1.203187 -0.046870 2.220467 4 6 0 1.216480 -0.143193 3.610566 5 6 0 0.002228 -0.143583 4.294842 6 6 0 -1.211116 -0.044050 3.623241 7 6 0 -1.236018 0.060361 2.199468 8 8 0 -2.369482 0.124016 1.552234 9 6 0 -2.519978 -0.067130 4.366239 10 1 0 -3.064644 0.876668 4.261075 11 1 0 -3.181544 -0.842915 3.969477 12 1 0 -2.362343 -0.248537 5.433007 13 1 0 -0.001572 -0.225125 5.379280 14 1 0 2.154238 -0.220107 4.149767 15 1 0 2.143635 -0.053998 1.674394 16 1 0 -0.705410 -0.569406 -0.421739 17 1 0 -0.295402 1.130925 -0.348484 18 1 0 1.002433 -0.067139 -0.401846 19 6 0 -3.226717 2.044794 1.115417 20 6 0 -4.409085 1.439396 0.429098 21 6 0 -4.297050 1.417655 -1.093871 22 1 0 -5.175335 0.943674 -1.541992 23 1 0 -4.216854 2.433135 -1.486984 24 1 0 -3.415380 0.851606 -1.404464 25 1 0 -4.488798 0.417877 0.813113 26 1 0 -5.308975 1.975494 0.737492 27 1 0 -2.309710 2.231978 0.593042 28 1 0 -3.242406 2.215688 2.174107 29 35 0 -3.734147 4.498092 0.813313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505567 0.000000 3 C 2.523766 1.390794 0.000000 4 C 3.812885 2.430524 1.393496 0.000000 5 C 4.299093 2.793657 2.398893 1.393787 0.000000 6 C 3.822662 2.445647 2.792247 2.429653 1.390381 7 C 2.524074 1.427462 2.441651 2.836790 2.442425 8 O 2.837211 2.383818 3.638639 4.143339 3.635728 9 C 5.045463 3.820800 4.297290 3.812866 2.524374 10 H 5.301126 4.210020 4.819895 4.448742 3.232299 11 H 5.182646 4.131426 4.787336 4.467778 3.275871 12 H 5.935902 4.597567 4.803549 4.017507 2.626334 13 H 5.386561 3.881156 3.385457 2.149119 1.087506 14 H 4.680914 3.411506 2.157941 1.084456 2.158252 15 H 2.716963 2.139950 1.087515 2.148565 3.385321 16 H 1.093229 2.151991 3.301066 4.487182 4.788342 17 H 1.095389 2.167941 3.198825 4.425296 4.824255 18 H 1.093556 2.154681 2.630064 4.018837 4.802618 19 C 3.915352 3.822095 5.021975 5.545724 5.032278 20 C 4.624486 4.757633 6.075820 6.653820 6.075318 21 C 4.623901 5.215710 6.586522 7.413973 7.068203 22 H 5.469397 6.083734 7.471466 8.281632 7.877685 23 H 5.034020 5.702420 7.019434 7.883121 7.607210 24 H 3.770693 4.568567 5.939575 6.898862 6.719565 25 H 4.577991 4.569513 5.881779 6.378930 5.710253 26 H 5.673115 5.710045 6.978354 7.438075 6.734546 27 H 3.177753 3.312245 4.492449 5.213531 4.969071 28 H 4.425364 3.963399 4.988447 5.244940 4.537766 29 Br 5.801481 5.853497 6.856677 7.339950 6.901210 6 7 8 9 10 6 C 0.000000 7 C 1.427814 0.000000 8 O 2.378892 1.306792 0.000000 9 C 1.505223 2.521845 2.824501 0.000000 10 H 2.165668 2.874101 2.896127 1.094749 0.000000 11 H 2.154217 2.780991 2.727171 1.094044 1.748045 12 H 2.154621 3.437994 3.898620 1.093504 1.769954 13 H 2.139966 3.422946 4.513887 2.719114 3.441909 14 H 3.410841 3.921245 5.227776 4.681726 5.334045 15 H 3.879750 3.422110 4.518278 5.384746 5.889247 16 H 4.110183 2.747522 2.673302 5.144869 5.439289 17 H 4.241898 2.919405 2.988043 5.349083 5.383436 18 H 4.593654 3.434203 3.901894 5.928070 6.258971 19 C 3.836026 3.012644 2.148266 3.940501 3.359457 20 C 4.757118 3.886426 2.674255 4.619462 4.099785 21 C 5.823291 4.696621 3.520070 5.930883 5.521498 22 H 6.585610 5.504270 4.256629 6.555901 6.175361 23 H 6.425364 5.301449 4.240479 6.587179 6.065505 24 H 5.562266 4.285326 3.219528 5.911585 5.676441 25 H 4.342050 3.553924 2.263660 4.090989 3.758609 26 H 5.403569 4.732239 3.568248 5.011849 4.319732 27 H 3.945797 2.906774 2.316705 4.423474 3.982619 28 H 3.366384 2.944769 2.350279 3.246321 2.485962 29 Br 5.906981 5.277834 4.641212 5.910900 5.044800 11 12 13 14 15 11 H 0.000000 12 H 1.779409 0.000000 13 H 3.532906 2.361498 0.000000 14 H 5.375032 4.695425 2.481783 0.000000 15 H 5.852121 5.871018 4.284551 2.480963 0.000000 16 H 5.048646 6.093147 5.853695 5.403542 3.574420 17 H 5.556136 6.292916 5.893428 5.297197 3.383044 18 H 6.100488 6.737962 5.869787 4.697578 2.369238 19 C 4.060365 4.964684 5.808151 6.579646 5.792932 20 C 4.387492 5.663689 6.833820 7.724930 6.835140 21 C 5.656149 7.008525 7.940500 8.473319 7.163203 22 H 6.127266 7.614781 8.719972 9.352708 8.056539 23 H 6.448049 7.649630 8.484133 8.910862 7.525687 24 H 5.639621 7.005014 7.670243 7.938433 6.418890 25 H 3.641585 5.129263 6.434169 7.461248 6.704748 26 H 4.786974 5.973007 7.386301 8.494930 7.780618 27 H 4.649233 5.438840 5.854308 6.212073 5.121259 28 H 3.547126 4.179395 5.170464 6.241802 5.866057 29 Br 6.228410 6.764163 7.555723 8.250237 7.484070 16 17 18 19 20 16 H 0.000000 17 H 1.750600 0.000000 18 H 1.780279 1.767082 0.000000 19 C 3.943841 3.401583 4.964681 0.000000 20 C 4.298421 4.197877 5.678437 1.495171 0.000000 21 C 4.159333 4.080564 5.546894 2.533746 1.527239 22 H 4.850218 5.027253 6.362900 3.474392 2.172113 23 H 4.741333 4.285991 5.888111 2.811347 2.166988 24 H 3.213871 3.305659 4.622381 2.794476 2.166771 25 H 4.100442 4.409345 5.644908 2.081129 1.094223 26 H 5.386385 5.198899 6.730847 2.117411 1.091929 27 H 3.383979 2.481174 4.152834 1.071828 2.249986 28 H 4.575097 4.028028 5.464932 1.072509 2.238041 29 Br 6.031429 4.951015 6.689778 2.523375 3.155754 21 22 23 24 25 21 C 0.000000 22 H 1.094008 0.000000 23 H 1.091865 1.772063 0.000000 24 H 1.092804 1.767719 1.774938 0.000000 25 H 2.161692 2.508847 3.070125 2.501599 0.000000 26 H 2.165425 2.505704 2.520011 3.071937 1.761981 27 H 2.730992 3.798671 2.829164 2.667952 2.843909 28 H 3.525452 4.377628 3.794788 3.833642 2.576416 29 Br 3.666511 4.500930 3.128645 4.279838 4.149416 26 27 28 29 26 H 0.000000 27 H 3.013676 0.000000 28 H 2.528293 1.835743 0.000000 29 Br 2.974783 2.685668 2.702395 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 -1.665673 2.416849 -0.787347 2 6 0 -2.345174 1.091210 -0.568962 3 6 0 -3.476674 0.733834 -1.294427 4 6 0 -4.122687 -0.483364 -1.087239 5 6 0 -3.619554 -1.354425 -0.122484 6 6 0 -2.491484 -1.037599 0.626007 7 6 0 -1.818830 0.204579 0.418203 8 8 0 -0.775549 0.529460 1.134946 9 6 0 -1.965870 -1.972929 1.681747 10 1 0 -0.966144 -2.344747 1.435220 11 1 0 -1.868654 -1.461757 2.644131 12 1 0 -2.625860 -2.836056 1.804943 13 1 0 -4.118425 -2.304536 0.053826 14 1 0 -5.002874 -0.746433 -1.663530 15 1 0 -3.864437 1.425802 -2.038409 16 1 0 -1.479365 2.919315 0.165525 17 1 0 -0.688648 2.301873 -1.269093 18 1 0 -2.273272 3.069015 -1.420884 19 6 0 1.188532 0.026392 0.424764 20 6 0 1.852077 0.626917 1.622518 21 6 0 2.396457 2.034482 1.388280 22 1 0 2.848278 2.433913 2.301060 23 1 0 3.156366 2.026160 0.604291 24 1 0 1.592010 2.710716 1.088623 25 1 0 1.091764 0.645820 2.409214 26 1 0 2.650099 -0.039910 1.955404 27 1 0 0.930335 0.619310 -0.429986 28 1 0 0.869371 -0.997450 0.437381 29 35 0 3.210489 -0.724925 -0.884676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8370209 0.2428280 0.2336184 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 1035.2247363671 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000019 -0.000095 -0.000025 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. SCF Done: E(RB3LYP) = -3078.38702856 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0017 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 0.000084866 0.000026120 -0.000001261 2 6 -0.000033702 0.000016024 -0.000013337 3 6 0.000016101 -0.000029787 0.000007148 4 6 -0.000004419 0.000022469 -0.000005905 5 6 0.000009679 0.000002831 0.000010486 6 6 -0.000029547 -0.000015674 -0.000032931 7 6 0.000081195 -0.000186528 0.000104966 8 8 -0.000149019 0.000303633 -0.000016659 9 6 0.000001078 0.000019668 0.000001103 10 1 0.000005997 0.000000901 0.000007487 11 1 -0.000002880 0.000001429 -0.000000072 12 1 -0.000001574 -0.000012771 -0.000003550 13 1 0.000000689 -0.000001997 -0.000002232 14 1 0.000000070 0.000001493 0.000001286 15 1 -0.000003379 0.000001074 0.000000570 16 1 0.000022060 -0.000019821 -0.000016507 17 1 -0.000174612 -0.000057689 0.000021152 18 1 0.000003729 0.000013467 0.000004433 19 6 0.000123703 -0.000000637 -0.000134197 20 6 -0.000055051 0.000005229 -0.000024404 21 6 -0.000005102 0.000003434 0.000012504 22 1 0.000002308 -0.000007485 -0.000004643 23 1 -0.000010289 -0.000000437 -0.000001496 24 1 0.000004574 0.000007751 -0.000002493 25 1 0.000049995 -0.000080322 0.000011522 26 1 0.000002131 -0.000016055 0.000019290 27 1 0.000105804 0.000012195 0.000024896 28 1 0.000018889 -0.000010343 -0.000001222 29 35 -0.000063293 0.000001830 0.000034066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303633 RMS 0.000056912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110971 RMS 0.000024591 Search for a saddle point. Step number 17 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00996 0.00125 0.00232 0.00419 0.00648 Eigenvalues --- 0.00827 0.01050 0.01502 0.01649 0.01772 Eigenvalues --- 0.02013 0.02145 0.02168 0.02175 0.02223 Eigenvalues --- 0.02249 0.02433 0.03171 0.03612 0.03810 Eigenvalues --- 0.04058 0.04789 0.04966 0.05357 0.05547 Eigenvalues --- 0.05604 0.06735 0.07051 0.07067 0.07104 Eigenvalues --- 0.07672 0.08390 0.11245 0.11450 0.11630 Eigenvalues --- 0.12681 0.13990 0.14690 0.15948 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16384 0.18422 0.21450 Eigenvalues --- 0.22095 0.23562 0.24801 0.24942 0.28730 Eigenvalues --- 0.29666 0.30164 0.31161 0.31612 0.31707 Eigenvalues --- 0.32261 0.32730 0.34286 0.34295 0.34321 Eigenvalues --- 0.34497 0.34549 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37162 Eigenvalues --- 0.39648 0.43779 0.44980 0.46630 0.46775 Eigenvalues --- 0.59803 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52445 -0.43439 -0.26348 0.23234 0.22541 D63 D66 D64 D65 A46 1 0.21887 -0.20131 -0.19478 -0.18784 -0.15131 RFO step: Lambda0=6.861005861D-11 Lambda=-2.94654456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00363344 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84511 0.00000 0.00000 -0.00007 -0.00007 2.84504 R2 2.06590 0.00000 0.00000 0.00010 0.00010 2.06600 R3 2.06999 -0.00001 0.00000 -0.00010 -0.00010 2.06989 R4 2.06652 -0.00000 0.00000 -0.00001 -0.00001 2.06651 R5 2.62822 0.00001 0.00000 0.00001 0.00000 2.62823 R6 2.69751 -0.00002 0.00000 -0.00006 -0.00006 2.69745 R7 2.63333 -0.00000 0.00000 0.00001 0.00001 2.63334 R8 2.05511 -0.00000 0.00000 -0.00001 -0.00001 2.05510 R9 2.63388 0.00000 0.00000 -0.00000 0.00000 2.63388 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04933 R11 2.62744 0.00001 0.00000 0.00003 0.00003 2.62747 R12 2.05509 -0.00000 0.00000 -0.00001 -0.00001 2.05508 R13 2.69818 -0.00002 0.00000 -0.00006 -0.00006 2.69812 R14 2.84446 -0.00000 0.00000 -0.00003 -0.00003 2.84443 R15 2.46948 0.00008 0.00000 0.00002 0.00002 2.46950 R16 4.05964 -0.00003 0.00000 -0.00051 -0.00051 4.05912 R17 4.27770 -0.00007 0.00000 0.00040 0.00040 4.27809 R18 4.37794 0.00000 0.00000 0.00065 0.00065 4.37858 R19 4.44138 -0.00002 0.00000 -0.00217 -0.00217 4.43921 R20 2.06878 -0.00000 0.00000 -0.00018 -0.00018 2.06859 R21 2.06744 0.00000 0.00000 0.00017 0.00017 2.06762 R22 2.06642 -0.00000 0.00000 -0.00002 -0.00002 2.06641 R23 4.68874 -0.00005 0.00000 -0.00792 -0.00792 4.68082 R24 2.82546 0.00007 0.00000 0.00011 0.00011 2.82557 R25 2.02546 0.00002 0.00000 0.00009 0.00009 2.02555 R26 2.02675 0.00001 0.00000 -0.00007 -0.00007 2.02668 R27 4.76849 0.00001 0.00000 -0.00045 -0.00045 4.76804 R28 2.88606 -0.00001 0.00000 0.00010 0.00010 2.88617 R29 2.06778 0.00001 0.00000 0.00007 0.00007 2.06785 R30 2.06345 -0.00000 0.00000 0.00001 0.00001 2.06346 R31 2.06738 0.00000 0.00000 0.00001 0.00001 2.06739 R32 2.06333 -0.00000 0.00000 -0.00002 -0.00002 2.06331 R33 2.06510 0.00000 0.00000 0.00002 0.00002 2.06512 A1 1.93390 0.00000 0.00000 0.00013 0.00013 1.93403 A2 1.95404 0.00001 0.00000 0.00009 0.00008 1.95412 A3 1.93732 -0.00000 0.00000 -0.00002 -0.00002 1.93730 A4 1.85414 -0.00003 0.00000 -0.00033 -0.00033 1.85381 A5 1.90238 -0.00001 0.00000 -0.00016 -0.00016 1.90222 A6 1.87904 0.00002 0.00000 0.00028 0.00028 1.87932 A7 2.11504 0.00001 0.00000 0.00010 0.00011 2.11514 A8 2.07235 -0.00001 0.00000 -0.00011 -0.00012 2.07223 A9 2.09567 -0.00000 0.00000 0.00001 0.00001 2.09568 A10 2.12240 -0.00001 0.00000 -0.00005 -0.00005 2.12235 A11 2.07537 0.00000 0.00000 0.00002 0.00002 2.07539 A12 2.08541 0.00001 0.00000 0.00003 0.00003 2.08544 A13 2.07312 0.00000 0.00000 0.00002 0.00002 2.07314 A14 2.10499 -0.00000 0.00000 0.00000 -0.00000 2.10499 A15 2.10507 -0.00000 0.00000 -0.00002 -0.00002 2.10505 A16 2.12128 -0.00000 0.00000 0.00001 0.00001 2.12129 A17 2.08590 -0.00000 0.00000 -0.00001 -0.00001 2.08590 A18 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A19 2.09685 -0.00001 0.00000 -0.00006 -0.00006 2.09679 A20 2.11683 -0.00000 0.00000 -0.00001 -0.00001 2.11682 A21 2.06937 0.00002 0.00000 0.00006 0.00006 2.06943 A22 2.05704 0.00002 0.00000 0.00007 0.00007 2.05711 A23 2.11678 -0.00004 0.00000 -0.00013 -0.00013 2.11665 A24 2.10897 0.00002 0.00000 0.00006 0.00006 2.10903 A25 2.08331 0.00008 0.00000 -0.00025 -0.00024 2.08307 A26 1.79980 0.00008 0.00000 0.00080 0.00080 1.80060 A27 1.80745 0.00005 0.00000 -0.00141 -0.00140 1.80605 A28 0.98117 0.00003 0.00000 0.00031 0.00031 0.98147 A29 1.33959 0.00003 0.00000 -0.00009 -0.00009 1.33950 A30 1.18438 0.00004 0.00000 0.00092 0.00092 1.18530 A31 0.80842 0.00000 0.00000 0.00012 0.00012 0.80853 A32 1.95194 0.00000 0.00000 -0.00000 -0.00000 1.95194 A33 1.93657 0.00000 0.00000 0.00024 0.00024 1.93681 A34 1.93771 -0.00000 0.00000 -0.00004 -0.00004 1.93768 A35 1.85004 0.00000 0.00000 -0.00020 -0.00020 1.84985 A36 1.88436 0.00000 0.00000 0.00041 0.00041 1.88477 A37 1.90004 -0.00001 0.00000 -0.00043 -0.00043 1.89961 A38 2.09953 0.00008 0.00000 0.00613 0.00613 2.10566 A39 1.61768 -0.00003 0.00000 0.00021 0.00021 1.61789 A40 2.91245 0.00008 0.00000 0.00007 0.00007 2.91252 A41 2.12182 0.00000 0.00000 -0.00010 -0.00010 2.12172 A42 2.10141 0.00001 0.00000 0.00027 0.00027 2.10167 A43 1.75146 -0.00005 0.00000 -0.00011 -0.00011 1.75134 A44 2.05531 -0.00002 0.00000 -0.00018 -0.00017 2.05513 A45 1.51467 0.00004 0.00000 0.00065 0.00065 1.51532 A46 1.53111 0.00002 0.00000 -0.00047 -0.00046 1.53064 A47 1.98832 -0.00000 0.00000 -0.00006 -0.00006 1.98826 A48 1.84888 0.00000 0.00000 0.00068 0.00068 1.84956 A49 1.89999 0.00000 0.00000 -0.00004 -0.00004 1.89995 A50 1.91986 0.00000 0.00000 -0.00020 -0.00020 1.91966 A51 1.92739 0.00000 0.00000 -0.00012 -0.00012 1.92728 A52 1.87464 -0.00001 0.00000 -0.00025 -0.00025 1.87439 A53 1.93451 0.00000 0.00000 0.00005 0.00005 1.93456 A54 1.92963 -0.00000 0.00000 -0.00008 -0.00008 1.92954 A55 1.92835 0.00000 0.00000 0.00005 0.00005 1.92840 A56 1.89065 -0.00000 0.00000 -0.00008 -0.00008 1.89058 A57 1.88270 -0.00000 0.00000 0.00001 0.00001 1.88271 A58 1.89669 -0.00000 0.00000 0.00005 0.00005 1.89674 A59 1.73917 0.00000 0.00000 -0.00016 -0.00016 1.73900 A60 1.34311 -0.00005 0.00000 -0.00171 -0.00171 1.34140 A61 2.50145 -0.00007 0.00000 -0.00195 -0.00196 2.49949 A62 3.13939 0.00011 0.00000 0.00071 0.00071 3.14010 A63 3.34685 -0.00002 0.00000 0.00133 0.00132 3.34818 D1 2.29107 -0.00003 0.00000 -0.00698 -0.00698 2.28410 D2 -0.83377 -0.00003 0.00000 -0.00665 -0.00664 -0.84041 D3 -1.92562 -0.00006 0.00000 -0.00726 -0.00725 -1.93287 D4 1.23273 -0.00006 0.00000 -0.00692 -0.00691 1.22581 D5 0.17474 -0.00003 0.00000 -0.00686 -0.00685 0.16789 D6 -2.95010 -0.00003 0.00000 -0.00652 -0.00652 -2.95662 D7 -0.83028 0.00001 0.00000 0.00685 0.00686 -0.82342 D8 1.28299 0.00001 0.00000 0.00685 0.00686 1.28985 D9 -2.96426 -0.00000 0.00000 0.00664 0.00664 -2.95762 D10 -3.12684 0.00001 0.00000 0.00035 0.00035 -3.12650 D11 0.01173 0.00001 0.00000 0.00043 0.00043 0.01216 D12 -0.00222 0.00001 0.00000 0.00001 0.00001 -0.00222 D13 3.13635 0.00001 0.00000 0.00009 0.00009 3.13644 D14 3.12302 -0.00001 0.00000 -0.00040 -0.00039 3.12262 D15 0.01137 -0.00004 0.00000 -0.00031 -0.00030 0.01107 D16 -0.00201 -0.00001 0.00000 -0.00007 -0.00006 -0.00208 D17 -3.11366 -0.00004 0.00000 0.00003 0.00003 -3.11363 D18 0.00596 0.00000 0.00000 0.00008 0.00008 0.00603 D19 -3.13951 -0.00000 0.00000 0.00024 0.00024 -3.13927 D20 -3.13260 0.00001 0.00000 -0.00001 -0.00001 -3.13261 D21 0.00512 0.00000 0.00000 0.00016 0.00015 0.00527 D22 -0.00547 -0.00001 0.00000 -0.00011 -0.00010 -0.00558 D23 3.13428 -0.00000 0.00000 0.00016 0.00016 3.13444 D24 3.13999 -0.00001 0.00000 -0.00027 -0.00027 3.13973 D25 -0.00344 0.00000 0.00000 -0.00000 -0.00000 -0.00344 D26 0.00128 0.00001 0.00000 0.00005 0.00005 0.00132 D27 3.12435 0.00002 0.00000 -0.00048 -0.00048 3.12387 D28 -3.13848 -0.00000 0.00000 -0.00022 -0.00022 -3.13870 D29 -0.01541 0.00001 0.00000 -0.00074 -0.00075 -0.01616 D30 0.00248 0.00001 0.00000 0.00004 0.00004 0.00251 D31 3.11427 0.00003 0.00000 -0.00006 -0.00006 3.11421 D32 -3.12109 -0.00000 0.00000 0.00055 0.00055 -3.12054 D33 -0.00930 0.00002 0.00000 0.00046 0.00045 -0.00885 D34 2.02652 -0.00001 0.00000 0.00954 0.00954 2.03606 D35 -2.19492 -0.00001 0.00000 0.00945 0.00945 -2.18547 D36 -0.07948 -0.00001 0.00000 0.00904 0.00905 -0.07043 D37 -1.13332 -0.00000 0.00000 0.00902 0.00902 -1.12429 D38 0.92843 -0.00000 0.00000 0.00893 0.00893 0.93736 D39 3.04388 -0.00001 0.00000 0.00853 0.00853 3.05240 D40 -1.56988 0.00000 0.00000 -0.00053 -0.00052 -1.57041 D41 -1.15314 0.00002 0.00000 0.00030 0.00030 -1.15284 D42 -1.98531 0.00001 0.00000 0.00022 0.00022 -1.98509 D43 1.60254 -0.00002 0.00000 -0.00043 -0.00043 1.60211 D44 2.01928 0.00000 0.00000 0.00039 0.00040 2.01968 D45 1.18712 -0.00001 0.00000 0.00031 0.00032 1.18744 D46 -3.13710 0.00004 0.00000 0.00274 0.00274 -3.13436 D47 0.12225 -0.00002 0.00000 -0.00369 -0.00369 0.11856 D48 -0.21213 0.00001 0.00000 0.00113 0.00113 -0.21100 D49 3.04721 -0.00004 0.00000 -0.00530 -0.00530 3.04192 D50 0.29580 -0.00000 0.00000 -0.00162 -0.00162 0.29418 D51 -0.05408 -0.00001 0.00000 -0.00204 -0.00204 -0.05612 D52 0.78221 -0.00001 0.00000 -0.00184 -0.00184 0.78037 D53 1.03227 0.00000 0.00000 0.00152 0.00151 1.03378 D54 -2.31458 0.00002 0.00000 0.00019 0.00019 -2.31439 D55 2.71357 -0.00000 0.00000 -0.00117 -0.00117 2.71240 D56 -0.11168 -0.00001 0.00000 -0.00515 -0.00516 -0.11683 D57 -0.36173 0.00000 0.00000 -0.00296 -0.00297 -0.36470 D58 -1.72668 -0.00001 0.00000 -0.00213 -0.00213 -1.72882 D59 0.38600 -0.00001 0.00000 -0.00196 -0.00196 0.38404 D60 2.39722 -0.00002 0.00000 -0.00191 -0.00191 2.39531 D61 -0.22835 -0.00002 0.00000 -0.00133 -0.00133 -0.22968 D62 1.88433 -0.00002 0.00000 -0.00115 -0.00115 1.88318 D63 -2.38763 -0.00002 0.00000 -0.00111 -0.00111 -2.38874 D64 3.01902 -0.00000 0.00000 -0.00121 -0.00121 3.01781 D65 -1.15149 -0.00000 0.00000 -0.00103 -0.00103 -1.15251 D66 0.85973 -0.00001 0.00000 -0.00098 -0.00098 0.85875 D67 1.38778 0.00001 0.00000 -0.00065 -0.00065 1.38713 D68 -2.78273 0.00001 0.00000 -0.00047 -0.00047 -2.78320 D69 -0.77151 0.00000 0.00000 -0.00043 -0.00043 -0.77193 D70 -1.30887 0.00001 0.00000 -0.00297 -0.00297 -1.31184 D71 1.72964 0.00000 0.00000 -0.00307 -0.00307 1.72657 D72 -3.05730 0.00005 0.00000 -0.00323 -0.00323 -3.06053 D73 3.11753 -0.00001 0.00000 0.00346 0.00346 3.12099 D74 -1.06885 -0.00001 0.00000 0.00334 0.00334 -1.06550 D75 1.03150 -0.00001 0.00000 0.00338 0.00338 1.03488 D76 1.04489 -0.00001 0.00000 0.00278 0.00278 1.04766 D77 -3.14149 -0.00001 0.00000 0.00266 0.00266 -3.13883 D78 -1.04114 -0.00001 0.00000 0.00270 0.00270 -1.03844 D79 -1.02127 -0.00000 0.00000 0.00328 0.00328 -1.01799 D80 1.07554 -0.00000 0.00000 0.00316 0.00316 1.07870 D81 -3.10729 -0.00000 0.00000 0.00320 0.00320 -3.10410 D82 -0.37043 0.00001 0.00000 0.00197 0.00197 -0.36846 D83 1.78592 0.00001 0.00000 0.00221 0.00220 1.78813 D84 -2.39888 0.00001 0.00000 0.00180 0.00180 -2.39709 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.017782 0.001800 NO RMS Displacement 0.003631 0.001200 NO Predicted change in Energy=-1.472610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010791 0.138810 0.005414 2 6 0 0.014192 0.054877 1.508600 3 6 0 1.203976 -0.047076 2.221577 4 6 0 1.216293 -0.143144 3.611708 5 6 0 0.001574 -0.143427 4.295156 6 6 0 -1.211328 -0.043912 3.622723 7 6 0 -1.235186 0.060305 2.198949 8 8 0 -2.368149 0.123880 1.550806 9 6 0 -2.520690 -0.067495 4.364792 10 1 0 -3.069835 0.872668 4.251665 11 1 0 -3.178376 -0.849592 3.973758 12 1 0 -2.363088 -0.240119 5.433013 13 1 0 -0.002952 -0.224618 5.379614 14 1 0 2.153680 -0.219793 4.151594 15 1 0 2.144790 -0.054280 1.676144 16 1 0 -0.698169 -0.575358 -0.421908 17 1 0 -0.299929 1.127562 -0.348972 18 1 0 1.006205 -0.061726 -0.400526 19 6 0 -3.224913 2.044575 1.114038 20 6 0 -4.408907 1.439604 0.430023 21 6 0 -4.300611 1.419534 -1.093294 22 1 0 -5.181479 0.948986 -1.539973 23 1 0 -4.218219 2.435305 -1.485173 24 1 0 -3.421478 0.851140 -1.406823 25 1 0 -4.488130 0.417572 0.812883 26 1 0 -5.308098 1.975341 0.741094 27 1 0 -2.308873 2.231379 0.589742 28 1 0 -3.238139 2.215468 2.172726 29 35 0 -3.733051 4.497769 0.814296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505532 0.000000 3 C 2.523812 1.390797 0.000000 4 C 3.812885 2.430498 1.393501 0.000000 5 C 4.299027 2.793632 2.398913 1.393787 0.000000 6 C 3.822549 2.445643 2.792295 2.429673 1.390396 7 C 2.523929 1.427431 2.441630 2.836729 2.442369 8 O 2.836867 2.383714 3.638576 4.143289 3.635725 9 C 5.045308 3.820790 4.297316 3.812860 2.524368 10 H 5.297117 4.207661 4.820025 4.451102 3.235412 11 H 5.186085 4.133710 4.787398 4.465788 3.273232 12 H 5.936137 4.597771 4.803596 4.017278 2.625965 13 H 5.386492 3.881129 3.385468 2.149113 1.087503 14 H 4.680960 3.411491 2.157947 1.084457 2.158241 15 H 2.717090 2.139961 1.087511 2.148584 3.385343 16 H 1.093281 2.152096 3.299280 4.485759 4.788204 17 H 1.095338 2.167925 3.201441 4.427258 4.824339 18 H 1.093550 2.154634 2.629591 4.018555 4.802644 19 C 3.915452 3.821830 5.021624 5.545158 5.031608 20 C 4.626671 4.758635 6.076540 6.653652 6.074338 21 C 4.629859 5.220121 6.590887 7.417226 7.070151 22 H 5.477615 6.090010 7.477662 8.286377 7.880744 23 H 5.037883 5.704597 7.021567 7.884194 7.607149 24 H 3.779192 4.575758 5.947008 6.905301 6.724509 25 H 4.579301 4.570173 5.882210 6.378736 5.709500 26 H 5.674914 5.709993 6.977758 7.436134 6.731505 27 H 3.178227 3.313321 4.493813 5.215117 4.970711 28 H 4.423267 3.960666 4.985366 5.241725 4.534847 29 Br 5.802686 5.853477 6.856406 7.338910 6.899603 6 7 8 9 10 6 C 0.000000 7 C 1.427782 0.000000 8 O 2.378913 1.306803 0.000000 9 C 1.505209 2.521850 2.824608 0.000000 10 H 2.165580 2.870455 2.889236 1.094652 0.000000 11 H 2.154443 2.784573 2.734011 1.094136 1.747911 12 H 2.154577 3.438253 3.899237 1.093496 1.770132 13 H 2.139975 3.422895 4.513909 2.719110 3.447039 14 H 3.410853 3.921186 5.227729 4.681708 5.337471 15 H 3.879794 3.422090 4.518193 5.384767 5.889385 16 H 4.111545 2.749790 2.677567 5.147038 5.437266 17 H 4.239972 2.916444 2.982292 5.345981 5.376171 18 H 4.593941 3.434530 3.902359 5.928514 6.255403 19 C 3.835336 3.012203 2.147994 3.940072 3.352927 20 C 4.755908 3.886395 2.674318 4.617263 4.088946 21 C 5.824616 4.699276 3.521987 5.930436 5.512028 22 H 6.587971 5.508404 4.260110 6.555858 6.165057 23 H 6.424835 5.302062 4.240591 6.585416 6.055735 24 H 5.566167 4.290325 3.222729 5.913278 5.669445 25 H 4.341152 3.553936 2.263870 4.089275 3.747519 26 H 5.400435 4.730889 3.567470 5.007396 4.306951 27 H 3.947218 2.907905 2.317047 4.425008 3.979301 28 H 3.363815 2.942317 2.349129 3.245274 2.480610 29 Br 5.905355 5.277090 4.640723 5.909101 5.039516 11 12 13 14 15 11 H 0.000000 12 H 1.779206 0.000000 13 H 3.528504 2.360791 0.000000 14 H 5.372066 4.695066 2.481757 0.000000 15 H 5.852150 5.871079 4.284566 2.480993 0.000000 16 H 5.054554 6.096264 5.853546 5.401517 3.571521 17 H 5.557031 6.289557 5.893495 5.300062 3.387402 18 H 6.104573 6.739001 5.869834 4.697178 2.368330 19 C 4.068951 4.961462 5.807358 6.579010 5.792656 20 C 4.394620 5.660102 6.832315 7.724716 6.836334 21 C 5.664218 7.007219 7.941766 8.476681 7.168341 22 H 6.135840 7.614448 8.722108 9.357592 8.063756 23 H 6.455366 7.645960 8.483453 8.912002 7.528602 24 H 5.648207 7.006739 7.674589 7.945143 6.427116 25 H 3.648602 5.127764 6.433061 7.461024 6.705483 26 H 4.792294 5.966193 7.382430 8.492836 7.780696 27 H 4.658324 5.437694 5.855943 6.213648 5.122463 28 H 3.555542 4.174337 5.167648 6.238440 5.862958 29 Br 6.235714 6.756991 7.553589 8.249034 7.484180 16 17 18 19 20 16 H 0.000000 17 H 1.750386 0.000000 18 H 1.780215 1.767215 0.000000 19 C 3.950648 3.396593 4.963141 0.000000 20 C 4.307602 4.193794 5.680426 1.495228 0.000000 21 C 4.172283 4.079794 5.553049 2.533795 1.527293 22 H 4.865569 5.027912 6.372386 3.474512 2.172201 23 H 4.752408 4.284174 5.891199 2.809844 2.166970 24 H 3.228215 3.307496 4.631451 2.796009 2.166867 25 H 4.107849 4.403978 5.647106 2.081718 1.094261 26 H 5.395377 5.195068 6.732263 2.117437 1.091936 27 H 3.390513 2.476985 4.150748 1.071873 2.250013 28 H 4.579550 4.021888 5.460924 1.072473 2.238230 29 Br 6.039482 4.949528 6.687701 2.523135 3.155443 21 22 23 24 25 21 C 0.000000 22 H 1.094014 0.000000 23 H 1.091856 1.772010 0.000000 24 H 1.092816 1.767740 1.774969 0.000000 25 H 2.161620 2.509793 3.070042 2.500564 0.000000 26 H 2.165394 2.504536 2.521045 3.071923 1.761859 27 H 2.731065 3.798957 2.827093 2.670060 2.844090 28 H 3.525513 4.377748 3.793298 3.835124 2.577611 29 Br 3.665590 4.498265 3.126772 4.281163 4.149476 26 27 28 29 26 H 0.000000 27 H 3.013936 0.000000 28 H 2.528233 1.835654 0.000000 29 Br 2.974689 2.686119 2.701697 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 -1.667692 2.416807 -0.789109 2 6 0 -2.346051 1.090780 -0.569771 3 6 0 -3.477587 0.732028 -1.294504 4 6 0 -4.122660 -0.485449 -1.085993 5 6 0 -3.618601 -1.355289 -0.120620 6 6 0 -2.490429 -1.037060 0.627150 7 6 0 -1.818735 0.205361 0.417918 8 8 0 -0.775402 0.531723 1.133934 9 6 0 -1.964198 -1.970804 1.683965 10 1 0 -0.960584 -2.335027 1.442376 11 1 0 -1.875842 -1.461073 2.648071 12 1 0 -2.619046 -2.838542 1.802021 13 1 0 -4.116661 -2.305654 0.056594 14 1 0 -5.002761 -0.749738 -1.661856 15 1 0 -3.866066 1.423054 -2.038983 16 1 0 -1.487664 2.923214 0.162944 17 1 0 -0.687639 2.301908 -1.264568 18 1 0 -2.272884 3.065591 -1.428383 19 6 0 1.188269 0.028547 0.423520 20 6 0 1.852266 0.627251 1.622006 21 6 0 2.400100 2.033652 1.388473 22 1 0 2.855257 2.430530 2.300714 23 1 0 3.158166 2.024195 0.602728 24 1 0 1.596904 2.712630 1.091636 25 1 0 1.091879 0.647862 2.408641 26 1 0 2.648609 -0.041436 1.955202 27 1 0 0.931084 0.622623 -0.430787 28 1 0 0.867625 -0.994809 0.434958 29 35 0 3.209564 -0.725544 -0.884885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8369645 0.2428422 0.2336490 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 1035.2436410134 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 -0.000114 -0.000015 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38703077 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0017 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 0.000077750 0.000019821 -0.000013176 2 6 -0.000019166 0.000027417 -0.000009019 3 6 0.000007827 -0.000023301 0.000000326 4 6 -0.000002958 0.000015814 -0.000000667 5 6 0.000008828 0.000027435 0.000010250 6 6 -0.000021352 -0.000024984 -0.000029343 7 6 0.000062247 -0.000201044 0.000080499 8 8 -0.000133544 0.000267259 -0.000008787 9 6 -0.000009379 -0.000006380 -0.000005196 10 1 0.000009536 0.000016090 0.000021493 11 1 0.000002923 0.000014989 -0.000008882 12 1 -0.000001575 -0.000012308 -0.000001906 13 1 0.000000407 -0.000005385 -0.000001805 14 1 -0.000000551 -0.000000419 0.000000070 15 1 -0.000002288 0.000002279 0.000000695 16 1 0.000021772 -0.000022630 -0.000017001 17 1 -0.000156332 -0.000048444 0.000029391 18 1 0.000001922 0.000010005 0.000002934 19 6 0.000117480 -0.000054714 -0.000102843 20 6 -0.000107602 -0.000000540 -0.000057038 21 6 0.000002832 0.000005903 0.000021645 22 1 0.000009608 -0.000017881 0.000003563 23 1 -0.000020322 0.000002641 -0.000008998 24 1 0.000011426 0.000017457 -0.000002206 25 1 0.000099037 -0.000039479 0.000034473 26 1 0.000013737 -0.000000118 0.000015169 27 1 0.000083245 0.000014238 0.000028101 28 1 -0.000001611 0.000000573 0.000001013 29 35 -0.000053893 0.000015706 0.000017243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267259 RMS 0.000053671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092667 RMS 0.000022711 Search for a saddle point. Step number 18 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00997 0.00100 0.00204 0.00421 0.00647 Eigenvalues --- 0.00828 0.01049 0.01502 0.01646 0.01772 Eigenvalues --- 0.02013 0.02141 0.02168 0.02174 0.02218 Eigenvalues --- 0.02249 0.02430 0.03163 0.03612 0.03750 Eigenvalues --- 0.04056 0.04789 0.04965 0.05357 0.05547 Eigenvalues --- 0.05605 0.06733 0.07033 0.07067 0.07103 Eigenvalues --- 0.07669 0.08388 0.11177 0.11432 0.11623 Eigenvalues --- 0.12677 0.13922 0.14618 0.15944 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16382 0.18425 0.21452 Eigenvalues --- 0.22095 0.23562 0.24799 0.24942 0.28723 Eigenvalues --- 0.29666 0.30164 0.31161 0.31612 0.31707 Eigenvalues --- 0.32261 0.32731 0.34286 0.34294 0.34321 Eigenvalues --- 0.34497 0.34549 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37161 Eigenvalues --- 0.39646 0.43779 0.44980 0.46630 0.46774 Eigenvalues --- 0.59782 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52469 -0.43326 -0.26398 0.23271 0.22609 D63 D66 D64 D65 A46 1 0.21935 -0.20126 -0.19452 -0.18790 -0.15107 RFO step: Lambda0=3.822090474D-10 Lambda=-3.29251247D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437843 RMS(Int)= 0.00002036 Iteration 2 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84504 0.00000 0.00000 -0.00008 -0.00008 2.84496 R2 2.06600 0.00001 0.00000 0.00015 0.00015 2.06616 R3 2.06989 -0.00001 0.00000 -0.00014 -0.00013 2.06976 R4 2.06651 -0.00000 0.00000 -0.00001 -0.00001 2.06650 R5 2.62823 0.00000 0.00000 -0.00001 -0.00001 2.62821 R6 2.69745 -0.00001 0.00000 -0.00004 -0.00004 2.69741 R7 2.63334 0.00000 0.00000 0.00002 0.00002 2.63335 R8 2.05510 -0.00000 0.00000 -0.00001 -0.00001 2.05509 R9 2.63388 0.00000 0.00000 -0.00001 -0.00001 2.63386 R10 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62747 0.00001 0.00000 0.00003 0.00003 2.62750 R12 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 R13 2.69812 -0.00002 0.00000 -0.00007 -0.00007 2.69805 R14 2.84443 0.00000 0.00000 -0.00001 -0.00001 2.84442 R15 2.46950 0.00007 0.00000 0.00002 0.00003 2.46953 R16 4.05912 -0.00002 0.00000 -0.00083 -0.00084 4.05828 R17 4.27809 -0.00008 0.00000 -0.00115 -0.00115 4.27694 R18 4.37858 0.00000 0.00000 0.00103 0.00102 4.37961 R19 4.43921 -0.00001 0.00000 -0.00311 -0.00311 4.43610 R20 2.06859 0.00001 0.00000 -0.00015 -0.00015 2.06845 R21 2.06762 -0.00001 0.00000 0.00013 0.00013 2.06775 R22 2.06641 -0.00000 0.00000 -0.00001 -0.00001 2.06640 R23 4.68082 -0.00004 0.00000 -0.01255 -0.01255 4.66827 R24 2.82557 0.00006 0.00000 0.00009 0.00009 2.82566 R25 2.02555 0.00001 0.00000 0.00008 0.00008 2.02563 R26 2.02668 0.00001 0.00000 -0.00009 -0.00008 2.02660 R27 4.76804 0.00002 0.00000 0.00007 0.00007 4.76810 R28 2.88617 -0.00001 0.00000 0.00004 0.00004 2.88621 R29 2.06785 -0.00000 0.00000 0.00003 0.00003 2.06788 R30 2.06346 -0.00001 0.00000 -0.00002 -0.00002 2.06344 R31 2.06739 -0.00000 0.00000 -0.00001 -0.00001 2.06738 R32 2.06331 0.00000 0.00000 -0.00000 -0.00000 2.06331 R33 2.06512 0.00000 0.00000 0.00004 0.00004 2.06516 A1 1.93403 0.00001 0.00000 0.00025 0.00025 1.93428 A2 1.95412 0.00000 0.00000 0.00020 0.00016 1.95428 A3 1.93730 -0.00000 0.00000 -0.00010 -0.00009 1.93722 A4 1.85381 -0.00002 0.00000 -0.00038 -0.00036 1.85345 A5 1.90222 -0.00001 0.00000 -0.00030 -0.00030 1.90192 A6 1.87932 0.00002 0.00000 0.00031 0.00031 1.87963 A7 2.11514 0.00001 0.00000 0.00006 0.00007 2.11522 A8 2.07223 -0.00000 0.00000 -0.00007 -0.00008 2.07215 A9 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A10 2.12235 -0.00001 0.00000 -0.00005 -0.00005 2.12231 A11 2.07539 0.00000 0.00000 0.00002 0.00002 2.07540 A12 2.08544 0.00000 0.00000 0.00003 0.00003 2.08547 A13 2.07314 0.00000 0.00000 0.00002 0.00002 2.07316 A14 2.10499 -0.00000 0.00000 0.00000 0.00000 2.10499 A15 2.10505 -0.00000 0.00000 -0.00002 -0.00002 2.10503 A16 2.12129 -0.00000 0.00000 0.00001 0.00001 2.12130 A17 2.08590 -0.00000 0.00000 -0.00001 -0.00001 2.08588 A18 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A19 2.09679 -0.00001 0.00000 -0.00006 -0.00006 2.09672 A20 2.11682 -0.00000 0.00000 -0.00002 -0.00002 2.11680 A21 2.06943 0.00001 0.00000 0.00008 0.00008 2.06950 A22 2.05711 0.00002 0.00000 0.00007 0.00007 2.05718 A23 2.11665 -0.00003 0.00000 -0.00012 -0.00013 2.11652 A24 2.10903 0.00002 0.00000 0.00005 0.00006 2.10909 A25 2.08307 0.00008 0.00000 -0.00082 -0.00081 2.08226 A26 1.80060 0.00007 0.00000 0.00047 0.00048 1.80109 A27 1.80605 0.00006 0.00000 -0.00211 -0.00210 1.80395 A28 0.98147 0.00002 0.00000 0.00031 0.00031 0.98179 A29 1.33950 0.00002 0.00000 -0.00031 -0.00031 1.33919 A30 1.18530 0.00002 0.00000 0.00118 0.00118 1.18648 A31 0.80853 0.00000 0.00000 0.00020 0.00021 0.80874 A32 1.95194 0.00000 0.00000 -0.00001 -0.00001 1.95193 A33 1.93681 -0.00000 0.00000 0.00020 0.00020 1.93701 A34 1.93768 -0.00000 0.00000 -0.00004 -0.00004 1.93764 A35 1.84985 0.00001 0.00000 -0.00011 -0.00011 1.84973 A36 1.88477 -0.00000 0.00000 0.00028 0.00028 1.88506 A37 1.89961 0.00000 0.00000 -0.00033 -0.00033 1.89928 A38 2.10566 0.00008 0.00000 0.00875 0.00874 2.11440 A39 1.61789 -0.00002 0.00000 0.00045 0.00044 1.61833 A40 2.91252 0.00007 0.00000 0.00004 0.00004 2.91256 A41 2.12172 0.00000 0.00000 -0.00016 -0.00016 2.12156 A42 2.10167 0.00000 0.00000 0.00022 0.00022 2.10189 A43 1.75134 -0.00005 0.00000 -0.00024 -0.00024 1.75110 A44 2.05513 -0.00001 0.00000 -0.00004 -0.00004 2.05509 A45 1.51532 0.00004 0.00000 0.00088 0.00088 1.51620 A46 1.53064 0.00002 0.00000 -0.00079 -0.00079 1.52985 A47 1.98826 0.00000 0.00000 -0.00002 -0.00001 1.98825 A48 1.84956 -0.00002 0.00000 0.00007 0.00007 1.84962 A49 1.89995 0.00001 0.00000 0.00002 0.00002 1.89997 A50 1.91966 0.00001 0.00000 -0.00004 -0.00004 1.91962 A51 1.92728 -0.00000 0.00000 0.00002 0.00002 1.92729 A52 1.87439 0.00000 0.00000 -0.00005 -0.00005 1.87434 A53 1.93456 -0.00001 0.00000 -0.00005 -0.00005 1.93451 A54 1.92954 0.00001 0.00000 0.00003 0.00003 1.92957 A55 1.92840 0.00000 0.00000 0.00009 0.00009 1.92849 A56 1.89058 -0.00000 0.00000 -0.00004 -0.00004 1.89053 A57 1.88271 0.00000 0.00000 -0.00004 -0.00004 1.88268 A58 1.89674 -0.00000 0.00000 0.00001 0.00001 1.89674 A59 1.73900 0.00003 0.00000 0.00081 0.00081 1.73982 A60 1.34140 -0.00004 0.00000 -0.00214 -0.00216 1.33924 A61 2.49949 -0.00006 0.00000 -0.00280 -0.00281 2.49668 A62 3.14010 0.00009 0.00000 0.00016 0.00017 3.14027 A63 3.34818 -0.00002 0.00000 0.00140 0.00140 3.34957 D1 2.28410 -0.00003 0.00000 -0.01029 -0.01028 2.27382 D2 -0.84041 -0.00003 0.00000 -0.00972 -0.00971 -0.85012 D3 -1.93287 -0.00005 0.00000 -0.01048 -0.01047 -1.94333 D4 1.22581 -0.00005 0.00000 -0.00991 -0.00990 1.21592 D5 0.16789 -0.00002 0.00000 -0.01002 -0.01001 0.15788 D6 -2.95662 -0.00002 0.00000 -0.00944 -0.00944 -2.96606 D7 -0.82342 0.00001 0.00000 0.01090 0.01092 -0.81250 D8 1.28985 0.00001 0.00000 0.01107 0.01108 1.30093 D9 -2.95762 -0.00000 0.00000 0.01069 0.01071 -2.94691 D10 -3.12650 0.00001 0.00000 0.00072 0.00071 -3.12579 D11 0.01216 0.00001 0.00000 0.00072 0.00071 0.01287 D12 -0.00222 0.00001 0.00000 0.00014 0.00013 -0.00209 D13 3.13644 0.00001 0.00000 0.00014 0.00013 3.13657 D14 3.12262 -0.00001 0.00000 -0.00067 -0.00065 3.12197 D15 0.01107 -0.00004 0.00000 -0.00072 -0.00070 0.01037 D16 -0.00208 -0.00001 0.00000 -0.00010 -0.00009 -0.00217 D17 -3.11363 -0.00004 0.00000 -0.00015 -0.00014 -3.11377 D18 0.00603 0.00000 0.00000 -0.00012 -0.00012 0.00592 D19 -3.13927 -0.00000 0.00000 0.00013 0.00013 -3.13914 D20 -3.13261 0.00001 0.00000 -0.00011 -0.00012 -3.13273 D21 0.00527 0.00000 0.00000 0.00014 0.00013 0.00541 D22 -0.00558 -0.00001 0.00000 0.00006 0.00006 -0.00552 D23 3.13444 -0.00000 0.00000 0.00013 0.00013 3.13457 D24 3.13973 -0.00000 0.00000 -0.00019 -0.00019 3.13954 D25 -0.00344 0.00000 0.00000 -0.00011 -0.00012 -0.00356 D26 0.00132 0.00001 0.00000 -0.00002 -0.00002 0.00130 D27 3.12387 0.00002 0.00000 -0.00047 -0.00048 3.12339 D28 -3.13870 -0.00000 0.00000 -0.00010 -0.00010 -3.13880 D29 -0.01616 0.00001 0.00000 -0.00055 -0.00055 -0.01671 D30 0.00251 0.00001 0.00000 0.00004 0.00004 0.00255 D31 3.11421 0.00003 0.00000 0.00009 0.00008 3.11429 D32 -3.12054 -0.00000 0.00000 0.00048 0.00048 -3.12006 D33 -0.00885 0.00002 0.00000 0.00053 0.00052 -0.00833 D34 2.03606 -0.00003 0.00000 0.00804 0.00804 2.04410 D35 -2.18547 -0.00002 0.00000 0.00802 0.00802 -2.17745 D36 -0.07043 -0.00002 0.00000 0.00771 0.00771 -0.06272 D37 -1.12429 -0.00002 0.00000 0.00759 0.00759 -1.11670 D38 0.93736 -0.00001 0.00000 0.00757 0.00757 0.94493 D39 3.05240 -0.00001 0.00000 0.00727 0.00726 3.05967 D40 -1.57041 0.00001 0.00000 -0.00021 -0.00021 -1.57062 D41 -1.15284 0.00003 0.00000 0.00068 0.00068 -1.15217 D42 -1.98509 0.00001 0.00000 0.00062 0.00062 -1.98447 D43 1.60211 -0.00001 0.00000 -0.00027 -0.00026 1.60185 D44 2.01968 0.00000 0.00000 0.00062 0.00063 2.02031 D45 1.18744 -0.00001 0.00000 0.00056 0.00057 1.18801 D46 -3.13436 0.00002 0.00000 0.00315 0.00315 -3.13121 D47 0.11856 -0.00001 0.00000 -0.00652 -0.00652 0.11204 D48 -0.21100 0.00000 0.00000 0.00176 0.00176 -0.20924 D49 3.04192 -0.00003 0.00000 -0.00791 -0.00791 3.03401 D50 0.29418 0.00000 0.00000 -0.00244 -0.00244 0.29174 D51 -0.05612 0.00000 0.00000 -0.00310 -0.00310 -0.05922 D52 0.78037 0.00000 0.00000 -0.00272 -0.00272 0.77765 D53 1.03378 -0.00001 0.00000 0.00259 0.00258 1.03637 D54 -2.31439 0.00002 0.00000 0.00119 0.00118 -2.31321 D55 2.71240 0.00000 0.00000 -0.00075 -0.00075 2.71165 D56 -0.11683 0.00000 0.00000 -0.00855 -0.00856 -0.12539 D57 -0.36470 0.00000 0.00000 -0.00674 -0.00674 -0.37145 D58 -1.72882 -0.00001 0.00000 -0.00332 -0.00332 -1.73214 D59 0.38404 -0.00001 0.00000 -0.00334 -0.00334 0.38071 D60 2.39531 -0.00002 0.00000 -0.00335 -0.00335 2.39195 D61 -0.22968 -0.00001 0.00000 -0.00196 -0.00196 -0.23164 D62 1.88318 -0.00001 0.00000 -0.00197 -0.00198 1.88120 D63 -2.38874 -0.00002 0.00000 -0.00199 -0.00199 -2.39074 D64 3.01781 -0.00000 0.00000 -0.00213 -0.00213 3.01568 D65 -1.15251 -0.00001 0.00000 -0.00214 -0.00214 -1.15466 D66 0.85875 -0.00001 0.00000 -0.00216 -0.00216 0.85659 D67 1.38713 0.00000 0.00000 -0.00110 -0.00110 1.38603 D68 -2.78320 0.00000 0.00000 -0.00111 -0.00111 -2.78431 D69 -0.77193 -0.00000 0.00000 -0.00113 -0.00113 -0.77306 D70 -1.31184 0.00001 0.00000 -0.00306 -0.00306 -1.31490 D71 1.72657 0.00001 0.00000 -0.00288 -0.00289 1.72368 D72 -3.06053 0.00005 0.00000 -0.00331 -0.00331 -3.06384 D73 3.12099 -0.00002 0.00000 0.00244 0.00244 3.12343 D74 -1.06550 -0.00002 0.00000 0.00237 0.00237 -1.06314 D75 1.03488 -0.00002 0.00000 0.00246 0.00245 1.03734 D76 1.04766 -0.00000 0.00000 0.00239 0.00239 1.05006 D77 -3.13883 -0.00000 0.00000 0.00232 0.00232 -3.13651 D78 -1.03844 -0.00000 0.00000 0.00241 0.00241 -1.03603 D79 -1.01799 -0.00001 0.00000 0.00247 0.00247 -1.01552 D80 1.07870 -0.00001 0.00000 0.00240 0.00240 1.08110 D81 -3.10410 -0.00001 0.00000 0.00249 0.00249 -3.10161 D82 -0.36846 0.00000 0.00000 0.00312 0.00312 -0.36535 D83 1.78813 0.00000 0.00000 0.00312 0.00312 1.79125 D84 -2.39709 0.00001 0.00000 0.00309 0.00309 -2.39400 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.019163 0.001800 NO RMS Displacement 0.004372 0.001200 NO Predicted change in Energy=-1.644418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013051 0.136861 0.005782 2 6 0 0.015477 0.054411 1.509009 3 6 0 1.204740 -0.046873 2.222938 4 6 0 1.215952 -0.142405 3.613125 5 6 0 0.000700 -0.142690 4.295613 6 6 0 -1.211721 -0.043765 3.622191 7 6 0 -1.234412 0.059851 2.198390 8 8 0 -2.366821 0.122967 1.549206 9 6 0 -2.521651 -0.067961 4.363227 10 1 0 -3.074808 0.868875 4.243014 11 1 0 -3.175697 -0.855675 3.977206 12 1 0 -2.364260 -0.232720 5.432715 13 1 0 -0.004643 -0.223339 5.380105 14 1 0 2.152925 -0.218413 4.153817 15 1 0 2.145982 -0.053971 1.678251 16 1 0 -0.688028 -0.584906 -0.421984 17 1 0 -0.307478 1.121863 -0.350091 18 1 0 1.010930 -0.054142 -0.398683 19 6 0 -3.222248 2.043702 1.112173 20 6 0 -4.408470 1.439842 0.430938 21 6 0 -4.305154 1.422539 -1.092780 22 1 0 -5.188583 0.954936 -1.537479 23 1 0 -4.221717 2.438883 -1.482947 24 1 0 -3.428394 0.852704 -1.410383 25 1 0 -4.486401 0.417084 0.812164 26 1 0 -5.306686 1.974897 0.745934 27 1 0 -2.307401 2.229839 0.585478 28 1 0 -3.232542 2.214562 2.170854 29 35 0 -3.730738 4.497278 0.815864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505488 0.000000 3 C 2.523819 1.390791 0.000000 4 C 3.812858 2.430470 1.393511 0.000000 5 C 4.298947 2.793605 2.398932 1.393781 0.000000 6 C 3.822447 2.445647 2.792347 2.429692 1.390413 7 C 2.523811 1.427409 2.441609 2.836664 2.442308 8 O 2.836572 2.383623 3.638517 4.143241 3.635723 9 C 5.045195 3.820806 4.297357 3.812856 2.524364 10 H 5.293850 4.205710 4.820149 4.453096 3.238021 11 H 5.188973 4.135680 4.787468 4.464066 3.270968 12 H 5.936311 4.597941 4.803641 4.017086 2.625670 13 H 5.386410 3.881100 3.385477 2.149097 1.087500 14 H 4.680969 3.411470 2.157956 1.084456 2.158220 15 H 2.717161 2.139963 1.087507 2.148608 3.385364 16 H 1.093363 2.152296 3.296614 4.483643 4.788071 17 H 1.095268 2.167949 3.205187 4.430157 4.824586 18 H 1.093544 2.154530 2.628785 4.018013 4.802585 19 C 3.915010 3.820683 5.020212 5.543595 5.030109 20 C 4.629077 4.759512 6.076981 6.653115 6.072964 21 C 4.637531 5.225795 6.596369 7.421402 7.072842 22 H 5.487066 6.097070 7.484579 8.291619 7.884060 23 H 5.044688 5.708881 7.025596 7.886777 7.608225 24 H 3.789657 4.584798 5.956190 6.913453 6.731114 25 H 4.579720 4.569905 5.881719 6.377714 5.708050 26 H 5.676777 5.709288 6.976228 7.432937 6.727016 27 H 3.178223 3.313783 4.494421 5.216148 4.972054 28 H 4.420209 3.956503 4.980589 5.236844 4.530463 29 Br 5.803914 5.852661 6.854787 7.336284 6.896491 6 7 8 9 10 6 C 0.000000 7 C 1.427746 0.000000 8 O 2.378933 1.306819 0.000000 9 C 1.505204 2.521873 2.824737 0.000000 10 H 2.165509 2.867415 2.883440 1.094575 0.000000 11 H 2.154632 2.787645 2.739927 1.094204 1.747829 12 H 2.154542 3.438461 3.899764 1.093490 1.770248 13 H 2.139988 3.422841 4.513935 2.719102 3.451351 14 H 3.410861 3.921119 5.227681 4.681683 5.340351 15 H 3.879842 3.422070 4.518114 5.384803 5.889508 16 H 4.113689 2.753290 2.684217 5.150501 5.438052 17 H 4.237377 2.912358 2.974226 5.341686 5.368308 18 H 4.594313 3.435017 3.903184 5.929175 6.252245 19 C 3.834048 3.011150 2.147552 3.939455 3.347256 20 C 4.754407 3.886246 2.674511 4.614808 4.078797 21 C 5.826691 4.702997 3.525069 5.930471 5.503726 22 H 6.590525 5.513017 4.264051 6.555698 6.155449 23 H 6.425422 5.304341 4.242412 6.584242 6.047062 24 H 5.571723 4.297141 3.227789 5.916451 5.664467 25 H 4.339604 3.553122 2.263262 4.087244 3.737305 26 H 5.395979 4.728684 3.566188 5.001450 4.293500 27 H 3.948596 2.908889 2.317588 4.426870 3.977274 28 H 3.360080 2.938718 2.347485 3.243729 2.475803 29 Br 5.902710 5.275773 4.640330 5.906529 5.033976 11 12 13 14 15 11 H 0.000000 12 H 1.779047 0.000000 13 H 3.524708 2.360223 0.000000 14 H 5.369499 4.694758 2.481715 0.000000 15 H 5.852196 5.871136 4.284577 2.481031 0.000000 16 H 5.061095 6.100106 5.853374 5.398452 3.567141 17 H 5.555433 6.285387 5.893762 5.304254 3.393556 18 H 6.108904 6.740104 5.869788 4.696423 2.366854 19 C 4.076391 4.958359 5.805834 6.577329 5.791250 20 C 4.400584 5.656326 6.830382 7.724088 6.837259 21 C 5.671921 7.006357 7.943649 8.480937 7.174668 22 H 6.143432 7.613864 8.724365 9.362977 8.071843 23 H 6.462317 7.642905 8.483669 8.914617 7.533598 24 H 5.657608 7.009887 7.680539 7.953537 6.437033 25 H 3.654497 5.125936 6.431360 7.459970 6.705260 26 H 4.795244 5.957966 7.376954 8.489410 7.779961 27 H 4.666706 5.437199 5.857408 6.214619 5.122750 28 H 3.562652 4.169273 5.163525 6.233359 5.858108 29 Br 6.241495 6.749478 7.549855 8.246039 7.482875 16 17 18 19 20 16 H 0.000000 17 H 1.750156 0.000000 18 H 1.780087 1.767357 0.000000 19 C 3.960492 3.388789 4.960186 0.000000 20 C 4.320737 4.186795 5.682443 1.495276 0.000000 21 C 4.190871 4.077181 5.560855 2.533841 1.527315 22 H 4.885738 5.026225 6.383499 3.474556 2.172182 23 H 4.770314 4.282426 5.896728 2.808871 2.167006 24 H 3.248579 3.307081 4.642576 2.797189 2.166966 25 H 4.117613 4.394422 5.648792 2.081820 1.094277 26 H 5.408200 5.188547 6.733456 2.117486 1.091924 27 H 3.400020 2.470343 4.146862 1.071915 2.249993 28 H 4.586325 4.013123 5.454961 1.072428 2.238370 29 Br 6.051359 4.946876 6.683859 2.523172 3.155219 21 22 23 24 25 21 C 0.000000 22 H 1.094009 0.000000 23 H 1.091854 1.771977 0.000000 24 H 1.092836 1.767730 1.774990 0.000000 25 H 2.161620 2.510610 3.070059 2.499771 0.000000 26 H 2.165418 2.503645 2.521974 3.071970 1.761828 27 H 2.731172 3.799149 2.826074 2.671440 2.843503 28 H 3.525493 4.377725 3.791972 3.836440 2.578590 29 Br 3.664273 4.495745 3.124514 4.281415 4.149582 26 27 28 29 26 H 0.000000 27 H 3.014375 0.000000 28 H 2.527827 1.835629 0.000000 29 Br 2.975048 2.687051 2.700924 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 -1.670066 2.416554 -0.792300 2 6 0 -2.346741 1.089989 -0.571323 3 6 0 -3.477929 0.728908 -1.295431 4 6 0 -4.121856 -0.488805 -1.084702 5 6 0 -3.616919 -1.356487 -0.117855 6 6 0 -2.489000 -1.035901 0.629320 7 6 0 -1.818549 0.206769 0.417835 8 8 0 -0.775412 0.535449 1.133104 9 6 0 -1.962217 -1.967067 1.688126 10 1 0 -0.955183 -2.324729 1.451364 11 1 0 -1.881857 -1.457637 2.653167 12 1 0 -2.612350 -2.838832 1.802467 13 1 0 -4.114031 -2.307044 0.060972 14 1 0 -5.001632 -0.755030 -1.660169 15 1 0 -3.867034 1.418228 -2.041157 16 1 0 -1.499792 2.929202 0.158301 17 1 0 -0.685461 2.301787 -1.258125 18 1 0 -2.271471 3.059986 -1.440486 19 6 0 1.187518 0.031927 0.422226 20 6 0 1.852553 0.628983 1.621017 21 6 0 2.405423 2.033391 1.387212 22 1 0 2.863336 2.428165 2.298982 23 1 0 3.162415 2.021341 0.600470 24 1 0 1.604457 2.715618 1.091728 25 1 0 1.091595 0.652659 2.407035 26 1 0 2.646280 -0.042259 1.955281 27 1 0 0.931566 0.626949 -0.431845 28 1 0 0.865037 -0.990811 0.433002 29 35 0 3.207832 -0.727164 -0.884874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8367022 0.2429090 0.2337297 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 1035.2820673691 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000743 -0.000145 0.000014 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38703316 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 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 0.000075897 0.000015284 -0.000035184 2 6 -0.000021420 0.000032135 -0.000003401 3 6 0.000005273 -0.000025183 -0.000001686 4 6 -0.000003201 0.000023597 0.000002912 5 6 0.000010170 0.000029418 0.000010088 6 6 -0.000016362 -0.000028126 -0.000028573 7 6 0.000063756 -0.000209726 0.000065335 8 8 -0.000113401 0.000239182 -0.000021223 9 6 -0.000012417 -0.000013666 -0.000006438 10 1 0.000011205 0.000023368 0.000029693 11 1 0.000003215 0.000024309 -0.000016455 12 1 -0.000001347 -0.000016954 -0.000001980 13 1 -0.000000352 -0.000005371 -0.000001962 14 1 0.000000156 0.000000305 -0.000001011 15 1 -0.000001830 0.000002756 0.000001455 16 1 0.000017330 -0.000018376 -0.000013480 17 1 -0.000137685 -0.000041227 0.000043688 18 1 -0.000001303 0.000002700 0.000001128 19 6 0.000085775 -0.000096669 -0.000049960 20 6 -0.000097907 -0.000005234 -0.000059812 21 6 0.000000906 0.000001295 0.000018496 22 1 0.000011875 -0.000028192 0.000000696 23 1 -0.000028934 0.000000467 -0.000005335 24 1 0.000016604 0.000025007 -0.000000277 25 1 0.000100772 -0.000024417 0.000034332 26 1 0.000016729 0.000013750 0.000010030 27 1 0.000069483 0.000029925 0.000035126 28 1 -0.000014518 0.000020265 0.000000212 29 35 -0.000038467 0.000029378 -0.000006414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239182 RMS 0.000050309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086341 RMS 0.000022142 Search for a saddle point. Step number 19 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 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00999 0.00080 0.00194 0.00446 0.00655 Eigenvalues --- 0.00829 0.01034 0.01502 0.01641 0.01772 Eigenvalues --- 0.02012 0.02132 0.02168 0.02174 0.02205 Eigenvalues --- 0.02249 0.02421 0.03143 0.03603 0.03634 Eigenvalues --- 0.04054 0.04789 0.04966 0.05353 0.05547 Eigenvalues --- 0.05605 0.06733 0.07018 0.07067 0.07103 Eigenvalues --- 0.07662 0.08387 0.11076 0.11428 0.11616 Eigenvalues --- 0.12669 0.13820 0.14562 0.15942 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16381 0.18429 0.21457 Eigenvalues --- 0.22095 0.23562 0.24796 0.24942 0.28710 Eigenvalues --- 0.29666 0.30164 0.31163 0.31612 0.31707 Eigenvalues --- 0.32263 0.32733 0.34286 0.34294 0.34320 Eigenvalues --- 0.34497 0.34549 0.34572 0.34574 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37161 Eigenvalues --- 0.39644 0.43778 0.44980 0.46630 0.46773 Eigenvalues --- 0.59756 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52430 -0.43242 -0.26535 0.23283 0.22640 D63 D66 D64 D65 A46 1 0.21972 -0.20096 -0.19427 -0.18784 -0.15084 RFO step: Lambda0=3.811165706D-11 Lambda=-2.95780791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396716 RMS(Int)= 0.00002133 Iteration 2 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84496 0.00001 0.00000 -0.00005 -0.00005 2.84491 R2 2.06616 0.00001 0.00000 0.00017 0.00017 2.06632 R3 2.06976 -0.00001 0.00000 -0.00014 -0.00013 2.06963 R4 2.06650 -0.00000 0.00000 -0.00001 -0.00001 2.06649 R5 2.62821 0.00000 0.00000 -0.00001 -0.00001 2.62820 R6 2.69741 -0.00001 0.00000 -0.00004 -0.00004 2.69737 R7 2.63335 0.00000 0.00000 0.00002 0.00002 2.63338 R8 2.05509 -0.00000 0.00000 -0.00001 -0.00001 2.05508 R9 2.63386 0.00000 0.00000 -0.00002 -0.00002 2.63385 R10 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62750 0.00001 0.00000 0.00003 0.00003 2.62753 R12 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69805 -0.00002 0.00000 -0.00006 -0.00006 2.69799 R14 2.84442 0.00000 0.00000 0.00001 0.00001 2.84444 R15 2.46953 0.00006 0.00000 0.00003 0.00004 2.46957 R16 4.05828 -0.00002 0.00000 -0.00096 -0.00096 4.05733 R17 4.27694 -0.00009 0.00000 -0.00333 -0.00333 4.27361 R18 4.37961 0.00001 0.00000 0.00100 0.00099 4.38060 R19 4.43610 0.00000 0.00000 -0.00266 -0.00266 4.43345 R20 2.06845 0.00001 0.00000 -0.00007 -0.00007 2.06838 R21 2.06775 -0.00001 0.00000 0.00005 0.00005 2.06779 R22 2.06640 0.00000 0.00000 -0.00000 -0.00000 2.06639 R23 4.66827 -0.00003 0.00000 -0.01422 -0.01422 4.65405 R24 2.82566 0.00005 0.00000 0.00010 0.00010 2.82576 R25 2.02563 0.00001 0.00000 0.00005 0.00005 2.02567 R26 2.02660 0.00001 0.00000 -0.00006 -0.00006 2.02654 R27 4.76810 0.00004 0.00000 0.00049 0.00049 4.76860 R28 2.88621 -0.00001 0.00000 -0.00000 -0.00000 2.88621 R29 2.06788 -0.00001 0.00000 -0.00002 -0.00002 2.06786 R30 2.06344 -0.00000 0.00000 -0.00003 -0.00003 2.06341 R31 2.06738 0.00000 0.00000 0.00001 0.00001 2.06739 R32 2.06331 0.00000 0.00000 -0.00002 -0.00002 2.06329 R33 2.06516 0.00000 0.00000 0.00004 0.00004 2.06520 A1 1.93428 0.00001 0.00000 0.00030 0.00030 1.93458 A2 1.95428 -0.00001 0.00000 0.00024 0.00020 1.95448 A3 1.93722 -0.00000 0.00000 -0.00015 -0.00013 1.93708 A4 1.85345 -0.00002 0.00000 -0.00034 -0.00032 1.85313 A5 1.90192 -0.00001 0.00000 -0.00037 -0.00038 1.90155 A6 1.87963 0.00003 0.00000 0.00030 0.00030 1.87993 A7 2.11522 0.00001 0.00000 -0.00001 -0.00000 2.11522 A8 2.07215 -0.00000 0.00000 0.00002 0.00001 2.07216 A9 2.09568 -0.00000 0.00000 -0.00002 -0.00001 2.09567 A10 2.12231 -0.00000 0.00000 -0.00002 -0.00002 2.12228 A11 2.07540 0.00000 0.00000 0.00001 0.00001 2.07541 A12 2.08547 0.00000 0.00000 0.00001 0.00001 2.08549 A13 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 A14 2.10499 -0.00000 0.00000 -0.00001 -0.00001 2.10499 A15 2.10503 0.00000 0.00000 -0.00001 -0.00001 2.10502 A16 2.12130 -0.00000 0.00000 0.00000 0.00000 2.12131 A17 2.08588 0.00000 0.00000 -0.00000 -0.00000 2.08588 A18 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A19 2.09672 -0.00001 0.00000 -0.00004 -0.00004 2.09668 A20 2.11680 -0.00000 0.00000 -0.00001 -0.00001 2.11678 A21 2.06950 0.00001 0.00000 0.00005 0.00005 2.06956 A22 2.05718 0.00001 0.00000 0.00006 0.00006 2.05724 A23 2.11652 -0.00003 0.00000 -0.00008 -0.00009 2.11643 A24 2.10909 0.00001 0.00000 0.00002 0.00003 2.10912 A25 2.08226 0.00008 0.00000 -0.00075 -0.00074 2.08152 A26 1.80109 0.00007 0.00000 0.00039 0.00041 1.80149 A27 1.80395 0.00006 0.00000 -0.00187 -0.00186 1.80209 A28 0.98179 0.00001 0.00000 0.00040 0.00040 0.98219 A29 1.33919 0.00002 0.00000 -0.00023 -0.00023 1.33896 A30 1.18648 0.00001 0.00000 0.00124 0.00124 1.18772 A31 0.80874 0.00000 0.00000 0.00018 0.00018 0.80892 A32 1.95193 0.00000 0.00000 -0.00001 -0.00001 1.95192 A33 1.93701 -0.00001 0.00000 0.00010 0.00010 1.93710 A34 1.93764 0.00000 0.00000 -0.00003 -0.00003 1.93761 A35 1.84973 0.00001 0.00000 -0.00003 -0.00003 1.84971 A36 1.88506 -0.00001 0.00000 0.00011 0.00011 1.88517 A37 1.89928 0.00001 0.00000 -0.00016 -0.00016 1.89913 A38 2.11440 0.00008 0.00000 0.00932 0.00931 2.12371 A39 1.61833 -0.00002 0.00000 0.00018 0.00018 1.61851 A40 2.91256 0.00005 0.00000 0.00027 0.00026 2.91282 A41 2.12156 0.00001 0.00000 -0.00015 -0.00015 2.12140 A42 2.10189 0.00000 0.00000 0.00015 0.00015 2.10204 A43 1.75110 -0.00003 0.00000 -0.00024 -0.00024 1.75086 A44 2.05509 -0.00001 0.00000 0.00003 0.00003 2.05512 A45 1.51620 0.00002 0.00000 0.00086 0.00086 1.51707 A46 1.52985 0.00001 0.00000 -0.00083 -0.00083 1.52902 A47 1.98825 0.00001 0.00000 0.00012 0.00012 1.98836 A48 1.84962 -0.00003 0.00000 -0.00050 -0.00050 1.84912 A49 1.89997 0.00001 0.00000 0.00012 0.00012 1.90009 A50 1.91962 0.00001 0.00000 -0.00001 -0.00001 1.91961 A51 1.92729 -0.00000 0.00000 0.00011 0.00011 1.92740 A52 1.87434 0.00001 0.00000 0.00015 0.00015 1.87449 A53 1.93451 -0.00000 0.00000 -0.00001 -0.00001 1.93450 A54 1.92957 0.00000 0.00000 0.00002 0.00002 1.92959 A55 1.92849 0.00000 0.00000 0.00008 0.00008 1.92857 A56 1.89053 -0.00000 0.00000 -0.00001 -0.00001 1.89052 A57 1.88268 -0.00000 0.00000 -0.00006 -0.00006 1.88261 A58 1.89674 -0.00000 0.00000 -0.00001 -0.00001 1.89673 A59 1.73982 0.00003 0.00000 0.00159 0.00159 1.74140 A60 1.33924 -0.00004 0.00000 -0.00205 -0.00207 1.33717 A61 2.49668 -0.00005 0.00000 -0.00285 -0.00287 2.49381 A62 3.14027 0.00009 0.00000 0.00017 0.00018 3.14045 A63 3.34957 -0.00003 0.00000 0.00101 0.00100 3.35058 D1 2.27382 -0.00003 0.00000 -0.01120 -0.01119 2.26263 D2 -0.85012 -0.00003 0.00000 -0.01064 -0.01063 -0.86075 D3 -1.94333 -0.00005 0.00000 -0.01127 -0.01125 -1.95459 D4 1.21592 -0.00005 0.00000 -0.01071 -0.01069 1.20522 D5 0.15788 -0.00002 0.00000 -0.01083 -0.01082 0.14705 D6 -2.96606 -0.00002 0.00000 -0.01027 -0.01026 -2.97632 D7 -0.81250 0.00000 0.00000 0.01197 0.01199 -0.80051 D8 1.30093 -0.00000 0.00000 0.01226 0.01228 1.31321 D9 -2.94691 -0.00001 0.00000 0.01181 0.01183 -2.93508 D10 -3.12579 0.00001 0.00000 0.00068 0.00067 -3.12512 D11 0.01287 0.00000 0.00000 0.00079 0.00079 0.01366 D12 -0.00209 0.00001 0.00000 0.00011 0.00010 -0.00198 D13 3.13657 0.00001 0.00000 0.00022 0.00022 3.13679 D14 3.12197 -0.00001 0.00000 -0.00068 -0.00067 3.12130 D15 0.01037 -0.00003 0.00000 -0.00074 -0.00073 0.00964 D16 -0.00217 -0.00001 0.00000 -0.00013 -0.00012 -0.00229 D17 -3.11377 -0.00003 0.00000 -0.00019 -0.00017 -3.11394 D18 0.00592 0.00000 0.00000 0.00003 0.00003 0.00594 D19 -3.13914 -0.00000 0.00000 0.00015 0.00015 -3.13898 D20 -3.13273 0.00001 0.00000 -0.00009 -0.00009 -3.13282 D21 0.00541 -0.00000 0.00000 0.00004 0.00004 0.00544 D22 -0.00552 -0.00001 0.00000 -0.00014 -0.00014 -0.00566 D23 3.13457 -0.00000 0.00000 0.00002 0.00002 3.13459 D24 3.13954 -0.00001 0.00000 -0.00027 -0.00027 3.13927 D25 -0.00356 0.00000 0.00000 -0.00011 -0.00011 -0.00367 D26 0.00130 0.00001 0.00000 0.00012 0.00012 0.00142 D27 3.12339 0.00002 0.00000 -0.00006 -0.00007 3.12332 D28 -3.13880 0.00000 0.00000 -0.00004 -0.00003 -3.13884 D29 -0.01671 0.00001 0.00000 -0.00022 -0.00022 -0.01693 D30 0.00255 0.00000 0.00000 0.00001 0.00001 0.00256 D31 3.11429 0.00002 0.00000 0.00007 0.00006 3.11435 D32 -3.12006 -0.00001 0.00000 0.00019 0.00019 -3.11987 D33 -0.00833 0.00002 0.00000 0.00025 0.00024 -0.00808 D34 2.04410 -0.00004 0.00000 0.00425 0.00425 2.04835 D35 -2.17745 -0.00003 0.00000 0.00428 0.00428 -2.17317 D36 -0.06272 -0.00003 0.00000 0.00413 0.00413 -0.05859 D37 -1.11670 -0.00003 0.00000 0.00407 0.00407 -1.11263 D38 0.94493 -0.00002 0.00000 0.00410 0.00410 0.94903 D39 3.05967 -0.00002 0.00000 0.00395 0.00395 3.06361 D40 -1.57062 0.00002 0.00000 0.00026 0.00026 -1.57036 D41 -1.15217 0.00003 0.00000 0.00102 0.00103 -1.15114 D42 -1.98447 0.00001 0.00000 0.00099 0.00099 -1.98348 D43 1.60185 -0.00001 0.00000 0.00019 0.00020 1.60206 D44 2.02031 0.00000 0.00000 0.00096 0.00097 2.02128 D45 1.18801 -0.00001 0.00000 0.00092 0.00093 1.18894 D46 -3.13121 0.00001 0.00000 0.00277 0.00277 -3.12844 D47 0.11204 -0.00000 0.00000 -0.00625 -0.00625 0.10579 D48 -0.20924 0.00000 0.00000 0.00179 0.00179 -0.20745 D49 3.03401 -0.00001 0.00000 -0.00724 -0.00724 3.02677 D50 0.29174 0.00001 0.00000 -0.00244 -0.00244 0.28930 D51 -0.05922 0.00001 0.00000 -0.00309 -0.00309 -0.06232 D52 0.77765 0.00000 0.00000 -0.00276 -0.00276 0.77489 D53 1.03637 -0.00001 0.00000 0.00265 0.00264 1.03900 D54 -2.31321 0.00002 0.00000 0.00164 0.00164 -2.31157 D55 2.71165 0.00001 0.00000 -0.00029 -0.00030 2.71135 D56 -0.12539 0.00001 0.00000 -0.00932 -0.00934 -0.13473 D57 -0.37145 0.00001 0.00000 -0.00815 -0.00816 -0.37960 D58 -1.73214 -0.00001 0.00000 -0.00334 -0.00334 -1.73548 D59 0.38071 -0.00001 0.00000 -0.00363 -0.00363 0.37708 D60 2.39195 -0.00001 0.00000 -0.00365 -0.00365 2.38830 D61 -0.23164 -0.00000 0.00000 -0.00208 -0.00209 -0.23373 D62 1.88120 -0.00001 0.00000 -0.00237 -0.00237 1.87883 D63 -2.39074 -0.00001 0.00000 -0.00240 -0.00240 -2.39314 D64 3.01568 -0.00000 0.00000 -0.00233 -0.00233 3.01335 D65 -1.15466 -0.00001 0.00000 -0.00262 -0.00262 -1.15728 D66 0.85659 -0.00001 0.00000 -0.00264 -0.00264 0.85394 D67 1.38603 0.00000 0.00000 -0.00124 -0.00124 1.38479 D68 -2.78431 0.00000 0.00000 -0.00153 -0.00153 -2.78584 D69 -0.77306 -0.00000 0.00000 -0.00155 -0.00155 -0.77462 D70 -1.31490 0.00002 0.00000 -0.00209 -0.00210 -1.31700 D71 1.72368 0.00002 0.00000 -0.00184 -0.00185 1.72183 D72 -3.06384 0.00005 0.00000 -0.00233 -0.00234 -3.06618 D73 3.12343 -0.00003 0.00000 0.00117 0.00117 3.12459 D74 -1.06314 -0.00003 0.00000 0.00116 0.00116 -1.06198 D75 1.03734 -0.00003 0.00000 0.00120 0.00120 1.03854 D76 1.05006 -0.00001 0.00000 0.00174 0.00174 1.05179 D77 -3.13651 -0.00001 0.00000 0.00173 0.00173 -3.13478 D78 -1.03603 -0.00001 0.00000 0.00177 0.00177 -1.03426 D79 -1.01552 -0.00002 0.00000 0.00149 0.00149 -1.01403 D80 1.08110 -0.00002 0.00000 0.00148 0.00148 1.08258 D81 -3.10161 -0.00002 0.00000 0.00153 0.00153 -3.10008 D82 -0.36535 -0.00000 0.00000 0.00316 0.00316 -0.36219 D83 1.79125 0.00000 0.00000 0.00298 0.00298 1.79423 D84 -2.39400 0.00000 0.00000 0.00320 0.00320 -2.39080 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.019841 0.001800 NO RMS Displacement 0.003961 0.001200 NO Predicted change in Energy=-1.476705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014949 0.135191 0.006154 2 6 0 0.016446 0.054028 1.509423 3 6 0 1.205258 -0.046731 2.224167 4 6 0 1.215541 -0.141866 3.614400 5 6 0 -0.000162 -0.142317 4.296061 6 6 0 -1.212167 -0.043778 3.621802 7 6 0 -1.233868 0.059449 2.197990 8 8 0 -2.365825 0.122272 1.547948 9 6 0 -2.522588 -0.068240 4.361976 10 1 0 -3.077837 0.866797 4.237795 11 1 0 -3.174572 -0.858965 3.978559 12 1 0 -2.365576 -0.228681 5.432173 13 1 0 -0.006210 -0.222645 5.380572 14 1 0 2.152172 -0.217323 4.155760 15 1 0 2.146870 -0.053619 1.680126 16 1 0 -0.677528 -0.594624 -0.422192 17 1 0 -0.316069 1.116126 -0.351131 18 1 0 1.015356 -0.045443 -0.396815 19 6 0 -3.219519 2.043063 1.110263 20 6 0 -4.407810 1.440049 0.431773 21 6 0 -4.309411 1.425058 -1.092295 22 1 0 -5.194745 0.959045 -1.534880 23 1 0 -4.226213 2.441919 -1.481136 24 1 0 -3.434276 0.854821 -1.413705 25 1 0 -4.483766 0.416684 0.811732 26 1 0 -5.305218 1.974173 0.750570 27 1 0 -2.305775 2.228370 0.581313 28 1 0 -3.227198 2.214298 2.168874 29 35 0 -3.728354 4.497126 0.816370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505459 0.000000 3 C 2.523789 1.390786 0.000000 4 C 3.812823 2.430459 1.393522 0.000000 5 C 4.298900 2.793596 2.398942 1.393771 0.000000 6 C 3.822401 2.445649 2.792371 2.429700 1.390428 7 C 2.523772 1.427389 2.441576 2.836609 2.442262 8 O 2.836438 2.383559 3.638470 4.143208 3.635724 9 C 5.045162 3.820824 4.297386 3.812860 2.524374 10 H 5.292197 4.204663 4.820180 4.454112 3.239411 11 H 5.190510 4.136760 4.787538 4.463175 3.269750 12 H 5.936412 4.598034 4.803672 4.016993 2.625527 13 H 5.386359 3.881090 3.385483 2.149085 1.087499 14 H 4.680941 3.411459 2.157962 1.084454 2.158206 15 H 2.717152 2.139961 1.087502 2.148622 3.385371 16 H 1.093451 2.152554 3.293674 4.481382 4.788040 17 H 1.095198 2.168013 3.209179 4.433262 4.824922 18 H 1.093538 2.154405 2.627853 4.017365 4.802474 19 C 3.914182 3.819300 5.018632 5.542055 5.028862 20 C 4.630832 4.759876 6.076983 6.652341 6.071570 21 C 4.644399 5.230841 6.601262 7.425182 7.075357 22 H 5.494947 6.102733 7.490131 8.295713 7.886480 23 H 5.051780 5.713635 7.030187 7.890065 7.610111 24 H 3.798819 4.592758 5.964242 6.920695 6.737125 25 H 4.578934 4.568391 5.880027 6.375659 5.705763 26 H 5.678045 5.708145 6.974370 7.429632 6.722623 27 H 3.177730 3.313889 4.494709 5.217020 4.973466 28 H 4.417190 3.952578 4.976141 5.232493 4.526844 29 Br 5.804761 5.851920 6.853397 7.334256 6.894352 6 7 8 9 10 6 C 0.000000 7 C 1.427714 0.000000 8 O 2.378942 1.306838 0.000000 9 C 1.505211 2.521892 2.824822 0.000000 10 H 2.165484 2.865804 2.880373 1.094539 0.000000 11 H 2.154725 2.789308 2.743131 1.094229 1.747803 12 H 2.154527 3.438564 3.900047 1.093488 1.770290 13 H 2.140000 3.422799 4.513951 2.719107 3.453653 14 H 3.410865 3.921062 5.227647 4.681680 5.341820 15 H 3.879862 3.422040 4.518055 5.384828 5.889516 16 H 4.116207 2.757296 2.691791 5.154570 5.441756 17 H 4.234686 2.908082 2.965763 5.337118 5.361695 18 H 4.594686 3.435553 3.904179 5.929895 6.250281 19 C 3.833040 3.010097 2.147045 3.939155 3.344417 20 C 4.752911 3.885805 2.674339 4.612536 4.072253 21 C 5.828646 4.706361 3.527841 5.930577 5.498935 22 H 6.592265 5.516533 4.266944 6.555047 6.149275 23 H 6.426752 5.307190 4.244662 6.583706 6.042015 24 H 5.576878 4.303342 3.232585 5.919603 5.662741 25 H 4.337266 3.551220 2.261497 4.084801 3.730569 26 H 5.391583 4.726212 3.564461 4.995671 4.283485 27 H 3.950090 2.909785 2.318111 4.428864 3.977414 28 H 3.357121 2.935573 2.346079 3.242861 2.473560 29 Br 5.900970 5.274875 4.640155 5.904892 5.030766 11 12 13 14 15 11 H 0.000000 12 H 1.778967 0.000000 13 H 3.522650 2.359938 0.000000 14 H 5.368174 4.694614 2.481694 0.000000 15 H 5.852275 5.871173 4.284580 2.481046 0.000000 16 H 5.066727 6.103852 5.853300 5.395109 3.562254 17 H 5.551418 6.281369 5.894128 5.308707 3.400055 18 H 6.112382 6.741022 5.869685 4.695512 2.365180 19 C 4.080553 4.956707 5.804681 6.575671 5.789555 20 C 4.402958 5.653263 6.828561 7.723232 6.837635 21 C 5.676107 7.005857 7.945469 8.484784 7.180277 22 H 6.146892 7.612800 8.725868 9.367199 8.078432 23 H 6.466070 7.641199 8.484773 8.917957 7.539063 24 H 5.664011 7.012998 7.686011 7.960957 6.445638 25 H 3.656511 5.123641 6.428962 7.457892 6.703777 26 H 4.794397 5.950753 7.371731 8.485908 7.778794 27 H 4.672016 5.437970 5.859041 6.215415 5.122589 28 H 3.566886 4.166492 5.160277 6.228814 5.853455 29 Br 6.244504 6.745076 7.547353 8.243673 7.481551 16 17 18 19 20 16 H 0.000000 17 H 1.749962 0.000000 18 H 1.779915 1.767490 0.000000 19 C 3.970835 3.380075 4.956542 0.000000 20 C 4.334068 4.178541 5.683658 1.495330 0.000000 21 C 4.209362 4.073272 5.567693 2.533981 1.527315 22 H 4.904815 5.022690 6.392929 3.474680 2.172178 23 H 4.789062 4.280638 5.902267 2.808535 2.167012 24 H 3.268585 3.304627 4.652286 2.797938 2.167036 25 H 4.127076 4.383055 5.649291 2.081478 1.094264 26 H 5.421218 5.180888 6.733869 2.117608 1.091908 27 H 3.409913 2.462818 4.142085 1.071940 2.249969 28 H 4.593962 4.003884 5.448712 1.072398 2.238488 29 Br 6.063620 4.943472 6.679037 2.523432 3.155201 21 22 23 24 25 21 C 0.000000 22 H 1.094013 0.000000 23 H 1.091845 1.771964 0.000000 24 H 1.092857 1.767709 1.774990 0.000000 25 H 2.161605 2.511222 3.070041 2.499191 0.000000 26 H 2.165481 2.503193 2.522608 3.072044 1.761902 27 H 2.731452 3.799422 2.826196 2.672124 2.842348 28 H 3.525523 4.377751 3.791097 3.837438 2.579189 29 Br 3.663090 4.494073 3.122543 4.280900 4.149780 26 27 28 29 26 H 0.000000 27 H 3.014949 0.000000 28 H 2.527333 1.835639 0.000000 29 Br 2.975923 2.688166 2.700320 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 -1.671782 2.416417 -0.794718 2 6 0 -2.347137 1.089412 -0.572550 3 6 0 -3.478013 0.726599 -1.296271 4 6 0 -4.121183 -0.491236 -1.083869 5 6 0 -3.615822 -1.357203 -0.115722 6 6 0 -2.488098 -1.034901 0.631038 7 6 0 -1.818451 0.207867 0.417807 8 8 0 -0.775463 0.538225 1.132557 9 6 0 -1.960924 -1.964194 1.691303 10 1 0 -0.952047 -2.318333 1.457275 11 1 0 -1.884933 -1.454539 2.656608 12 1 0 -2.608401 -2.838145 1.803993 13 1 0 -4.112343 -2.307825 0.064387 14 1 0 -5.000644 -0.758903 -1.659146 15 1 0 -3.867407 1.414563 -2.043090 16 1 0 -1.512011 2.935389 0.154374 17 1 0 -0.682371 2.301747 -1.250105 18 1 0 -2.268742 3.054462 -1.452262 19 6 0 1.186663 0.034765 0.420946 20 6 0 1.852407 0.629831 1.620401 21 6 0 2.410179 2.032391 1.387153 22 1 0 2.869436 2.425208 2.299098 23 1 0 3.167153 2.018023 0.600445 24 1 0 1.611641 2.717604 1.091932 25 1 0 1.090262 0.656163 2.405165 26 1 0 2.643384 -0.044018 1.955880 27 1 0 0.931913 0.631017 -0.432658 28 1 0 0.862699 -0.987484 0.430612 29 35 0 3.206545 -0.728263 -0.885030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8365037 0.2429459 0.2337940 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 1035.3054846145 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000509 -0.000098 0.000033 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38703534 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0017 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 0.000075999 0.000009824 -0.000054350 2 6 -0.000023353 0.000031972 -0.000000915 3 6 0.000007403 -0.000011973 0.000000272 4 6 -0.000005379 0.000016632 0.000001207 5 6 0.000011234 0.000038042 0.000010572 6 6 -0.000016942 -0.000023375 -0.000027135 7 6 0.000074560 -0.000222399 0.000056544 8 8 -0.000079180 0.000227486 -0.000034810 9 6 -0.000007829 -0.000012267 -0.000005011 10 1 0.000013245 0.000022979 0.000030628 11 1 -0.000002445 0.000026439 -0.000020398 12 1 -0.000001076 -0.000022420 -0.000003198 13 1 -0.000000755 -0.000004171 -0.000002207 14 1 0.000000515 -0.000000742 -0.000001368 15 1 -0.000001600 0.000002463 0.000001601 16 1 0.000007692 -0.000010299 -0.000008657 17 1 -0.000120434 -0.000039817 0.000062148 18 1 -0.000004611 -0.000005853 -0.000000798 19 6 0.000029570 -0.000130324 -0.000011638 20 6 -0.000056163 -0.000012975 -0.000038283 21 6 0.000002219 0.000002058 0.000011858 22 1 0.000015425 -0.000033118 0.000003989 23 1 -0.000033570 0.000002714 -0.000006029 24 1 0.000019316 0.000029357 0.000001122 25 1 0.000055955 -0.000030292 0.000023010 26 1 0.000018040 0.000024444 0.000006667 27 1 0.000066084 0.000055345 0.000038984 28 1 -0.000022331 0.000035344 -0.000005826 29 35 -0.000021588 0.000034926 -0.000027982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227486 RMS 0.000048047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082638 RMS 0.000021402 Search for a saddle point. Step number 20 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 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01001 0.00069 0.00189 0.00484 0.00670 Eigenvalues --- 0.00829 0.01003 0.01502 0.01635 0.01771 Eigenvalues --- 0.02012 0.02108 0.02168 0.02174 0.02188 Eigenvalues --- 0.02249 0.02406 0.03103 0.03473 0.03615 Eigenvalues --- 0.04053 0.04789 0.04968 0.05344 0.05547 Eigenvalues --- 0.05605 0.06732 0.07008 0.07067 0.07103 Eigenvalues --- 0.07652 0.08387 0.10956 0.11428 0.11611 Eigenvalues --- 0.12654 0.13700 0.14534 0.15941 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16014 0.16375 0.18430 0.21462 Eigenvalues --- 0.22095 0.23562 0.24793 0.24942 0.28699 Eigenvalues --- 0.29665 0.30165 0.31164 0.31611 0.31707 Eigenvalues --- 0.32266 0.32735 0.34285 0.34294 0.34320 Eigenvalues --- 0.34497 0.34549 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37160 Eigenvalues --- 0.39642 0.43777 0.44980 0.46629 0.46772 Eigenvalues --- 0.59728 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52332 -0.43214 -0.26723 0.23216 0.22586 D63 D66 D64 D65 A46 1 0.21938 -0.20090 -0.19442 -0.18811 -0.15064 RFO step: Lambda0=1.705518714D-09 Lambda=-2.77844226D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367364 RMS(Int)= 0.00002283 Iteration 2 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84491 0.00001 0.00000 -0.00005 -0.00005 2.84485 R2 2.06632 0.00001 0.00000 0.00018 0.00018 2.06650 R3 2.06963 -0.00001 0.00000 -0.00016 -0.00015 2.06947 R4 2.06649 -0.00000 0.00000 -0.00001 -0.00001 2.06647 R5 2.62820 0.00000 0.00000 -0.00000 -0.00000 2.62820 R6 2.69737 -0.00002 0.00000 -0.00006 -0.00006 2.69732 R7 2.63338 0.00000 0.00000 0.00002 0.00002 2.63340 R8 2.05508 -0.00000 0.00000 -0.00001 -0.00001 2.05507 R9 2.63385 -0.00000 0.00000 -0.00002 -0.00002 2.63383 R10 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62753 0.00001 0.00000 0.00002 0.00002 2.62755 R12 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69799 -0.00002 0.00000 -0.00006 -0.00006 2.69792 R14 2.84444 -0.00000 0.00000 0.00002 0.00002 2.84445 R15 2.46957 0.00007 0.00000 0.00005 0.00005 2.46962 R16 4.05733 -0.00001 0.00000 -0.00097 -0.00097 4.05635 R17 4.27361 -0.00007 0.00000 -0.00479 -0.00480 4.26881 R18 4.38060 0.00001 0.00000 0.00080 0.00079 4.38138 R19 4.43345 0.00001 0.00000 -0.00175 -0.00175 4.43170 R20 2.06838 0.00001 0.00000 -0.00002 -0.00002 2.06836 R21 2.06779 -0.00001 0.00000 0.00001 0.00001 2.06780 R22 2.06639 -0.00000 0.00000 -0.00000 -0.00000 2.06639 R23 4.65405 -0.00003 0.00000 -0.01552 -0.01552 4.63853 R24 2.82576 0.00003 0.00000 0.00006 0.00005 2.82582 R25 2.02567 0.00001 0.00000 0.00005 0.00005 2.02572 R26 2.02654 0.00001 0.00000 -0.00004 -0.00004 2.02650 R27 4.76860 0.00004 0.00000 0.00077 0.00077 4.76936 R28 2.88621 -0.00001 0.00000 -0.00002 -0.00002 2.88618 R29 2.06786 -0.00000 0.00000 -0.00003 -0.00003 2.06783 R30 2.06341 -0.00000 0.00000 -0.00003 -0.00003 2.06338 R31 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06329 0.00000 0.00000 -0.00001 -0.00001 2.06328 R33 2.06520 -0.00000 0.00000 0.00004 0.00004 2.06524 A1 1.93458 0.00001 0.00000 0.00034 0.00034 1.93492 A2 1.95448 -0.00001 0.00000 0.00019 0.00015 1.95463 A3 1.93708 -0.00000 0.00000 -0.00016 -0.00014 1.93695 A4 1.85313 -0.00002 0.00000 -0.00034 -0.00031 1.85282 A5 1.90155 -0.00001 0.00000 -0.00040 -0.00041 1.90114 A6 1.87993 0.00003 0.00000 0.00034 0.00034 1.88027 A7 2.11522 0.00001 0.00000 -0.00004 -0.00002 2.11519 A8 2.07216 -0.00000 0.00000 0.00005 0.00003 2.07219 A9 2.09567 -0.00000 0.00000 -0.00002 -0.00002 2.09565 A10 2.12228 -0.00000 0.00000 -0.00002 -0.00002 2.12226 A11 2.07541 0.00000 0.00000 0.00001 0.00001 2.07542 A12 2.08549 0.00000 0.00000 0.00001 0.00001 2.08549 A13 2.07317 0.00000 0.00000 0.00001 0.00001 2.07318 A14 2.10499 -0.00000 0.00000 -0.00002 -0.00002 2.10497 A15 2.10502 0.00000 0.00000 0.00000 0.00000 2.10503 A16 2.12131 -0.00000 0.00000 -0.00001 -0.00000 2.12130 A17 2.08588 0.00000 0.00000 0.00001 0.00001 2.08589 A18 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A19 2.09668 -0.00001 0.00000 -0.00003 -0.00004 2.09665 A20 2.11678 0.00000 0.00000 0.00001 0.00001 2.11680 A21 2.06956 0.00000 0.00000 0.00002 0.00002 2.06958 A22 2.05724 0.00001 0.00000 0.00006 0.00006 2.05731 A23 2.11643 -0.00002 0.00000 -0.00006 -0.00007 2.11636 A24 2.10912 0.00001 0.00000 -0.00000 0.00001 2.10913 A25 2.08152 0.00008 0.00000 -0.00036 -0.00035 2.08117 A26 1.80149 0.00007 0.00000 0.00057 0.00058 1.80208 A27 1.80209 0.00007 0.00000 -0.00132 -0.00130 1.80079 A28 0.98219 0.00001 0.00000 0.00050 0.00049 0.98268 A29 1.33896 0.00002 0.00000 -0.00007 -0.00007 1.33889 A30 1.18772 0.00001 0.00000 0.00122 0.00122 1.18894 A31 0.80892 -0.00000 0.00000 0.00011 0.00011 0.80903 A32 1.95192 -0.00000 0.00000 -0.00003 -0.00003 1.95190 A33 1.93710 -0.00000 0.00000 0.00005 0.00005 1.93715 A34 1.93761 -0.00000 0.00000 -0.00001 -0.00001 1.93760 A35 1.84971 0.00001 0.00000 0.00001 0.00001 1.84972 A36 1.88517 -0.00001 0.00000 0.00002 0.00002 1.88519 A37 1.89913 0.00001 0.00000 -0.00004 -0.00004 1.89909 A38 2.12371 0.00008 0.00000 0.00982 0.00981 2.13352 A39 1.61851 -0.00002 0.00000 -0.00012 -0.00012 1.61840 A40 2.91282 0.00004 0.00000 0.00047 0.00047 2.91329 A41 2.12140 0.00001 0.00000 -0.00009 -0.00008 2.12132 A42 2.10204 0.00000 0.00000 0.00009 0.00009 2.10214 A43 1.75086 -0.00002 0.00000 -0.00021 -0.00021 1.75065 A44 2.05512 -0.00001 0.00000 0.00002 0.00002 2.05514 A45 1.51707 0.00001 0.00000 0.00069 0.00069 1.51776 A46 1.52902 0.00001 0.00000 -0.00078 -0.00078 1.52825 A47 1.98836 0.00000 0.00000 0.00012 0.00012 1.98848 A48 1.84912 -0.00001 0.00000 -0.00076 -0.00077 1.84836 A49 1.90009 0.00000 0.00000 0.00015 0.00015 1.90024 A50 1.91961 0.00000 0.00000 0.00006 0.00006 1.91967 A51 1.92740 -0.00000 0.00000 0.00013 0.00013 1.92753 A52 1.87449 0.00000 0.00000 0.00028 0.00028 1.87477 A53 1.93450 -0.00000 0.00000 -0.00005 -0.00005 1.93445 A54 1.92959 0.00001 0.00000 0.00006 0.00006 1.92965 A55 1.92857 -0.00000 0.00000 0.00006 0.00006 1.92863 A56 1.89052 0.00000 0.00000 0.00002 0.00002 1.89054 A57 1.88261 0.00000 0.00000 -0.00008 -0.00008 1.88254 A58 1.89673 -0.00000 0.00000 -0.00002 -0.00002 1.89671 A59 1.74140 0.00002 0.00000 0.00196 0.00195 1.74336 A60 1.33717 -0.00004 0.00000 -0.00202 -0.00204 1.33513 A61 2.49381 -0.00006 0.00000 -0.00284 -0.00286 2.49095 A62 3.14045 0.00008 0.00000 0.00050 0.00051 3.14096 A63 3.35058 -0.00003 0.00000 0.00059 0.00058 3.35115 D1 2.26263 -0.00002 0.00000 -0.01181 -0.01179 2.25084 D2 -0.86075 -0.00002 0.00000 -0.01125 -0.01124 -0.87199 D3 -1.95459 -0.00005 0.00000 -0.01188 -0.01186 -1.96644 D4 1.20522 -0.00005 0.00000 -0.01132 -0.01131 1.19391 D5 0.14705 -0.00001 0.00000 -0.01143 -0.01142 0.13563 D6 -2.97632 -0.00002 0.00000 -0.01087 -0.01087 -2.98719 D7 -0.80051 -0.00001 0.00000 0.01254 0.01256 -0.78795 D8 1.31321 -0.00001 0.00000 0.01286 0.01287 1.32608 D9 -2.93508 -0.00002 0.00000 0.01238 0.01241 -2.92267 D10 -3.12512 0.00001 0.00000 0.00075 0.00073 -3.12438 D11 0.01366 0.00000 0.00000 0.00077 0.00077 0.01443 D12 -0.00198 0.00001 0.00000 0.00018 0.00018 -0.00181 D13 3.13679 0.00001 0.00000 0.00021 0.00021 3.13700 D14 3.12130 -0.00001 0.00000 -0.00062 -0.00061 3.12069 D15 0.00964 -0.00003 0.00000 -0.00078 -0.00076 0.00888 D16 -0.00229 -0.00001 0.00000 -0.00007 -0.00006 -0.00235 D17 -3.11394 -0.00003 0.00000 -0.00023 -0.00022 -3.11416 D18 0.00594 0.00000 0.00000 -0.00015 -0.00015 0.00579 D19 -3.13898 -0.00000 0.00000 0.00003 0.00003 -3.13895 D20 -3.13282 0.00000 0.00000 -0.00018 -0.00018 -3.13300 D21 0.00544 0.00000 0.00000 0.00000 -0.00000 0.00544 D22 -0.00566 -0.00001 0.00000 0.00000 0.00001 -0.00565 D23 3.13459 -0.00000 0.00000 0.00004 0.00004 3.13464 D24 3.13927 -0.00000 0.00000 -0.00017 -0.00017 3.13910 D25 -0.00367 0.00000 0.00000 -0.00013 -0.00014 -0.00380 D26 0.00142 0.00001 0.00000 0.00010 0.00010 0.00152 D27 3.12332 0.00002 0.00000 0.00008 0.00008 3.12340 D28 -3.13884 0.00000 0.00000 0.00006 0.00006 -3.13877 D29 -0.01693 0.00001 0.00000 0.00005 0.00004 -0.01689 D30 0.00256 0.00000 0.00000 -0.00007 -0.00007 0.00249 D31 3.11435 0.00002 0.00000 0.00009 0.00008 3.11443 D32 -3.11987 -0.00001 0.00000 -0.00005 -0.00005 -3.11992 D33 -0.00808 0.00001 0.00000 0.00011 0.00010 -0.00798 D34 2.04835 -0.00004 0.00000 0.00106 0.00106 2.04941 D35 -2.17317 -0.00003 0.00000 0.00109 0.00109 -2.17208 D36 -0.05859 -0.00003 0.00000 0.00106 0.00106 -0.05753 D37 -1.11263 -0.00003 0.00000 0.00104 0.00104 -1.11159 D38 0.94903 -0.00003 0.00000 0.00107 0.00107 0.95010 D39 3.06361 -0.00002 0.00000 0.00104 0.00104 3.06465 D40 -1.57036 0.00002 0.00000 0.00072 0.00072 -1.56964 D41 -1.15114 0.00002 0.00000 0.00139 0.00140 -1.14974 D42 -1.98348 0.00001 0.00000 0.00136 0.00136 -1.98212 D43 1.60206 -0.00000 0.00000 0.00055 0.00056 1.60262 D44 2.02128 0.00000 0.00000 0.00123 0.00124 2.02252 D45 1.18894 -0.00001 0.00000 0.00119 0.00120 1.19014 D46 -3.12844 0.00000 0.00000 0.00239 0.00239 -3.12605 D47 0.10579 0.00001 0.00000 -0.00453 -0.00453 0.10126 D48 -0.20745 0.00000 0.00000 0.00168 0.00168 -0.20577 D49 3.02677 0.00000 0.00000 -0.00524 -0.00524 3.02154 D50 0.28930 0.00000 0.00000 -0.00227 -0.00227 0.28703 D51 -0.06232 0.00001 0.00000 -0.00285 -0.00285 -0.06517 D52 0.77489 0.00000 0.00000 -0.00266 -0.00266 0.77223 D53 1.03900 -0.00002 0.00000 0.00249 0.00248 1.04148 D54 -2.31157 0.00002 0.00000 0.00191 0.00190 -2.30967 D55 2.71135 0.00001 0.00000 0.00015 0.00014 2.71149 D56 -0.13473 0.00002 0.00000 -0.00960 -0.00962 -0.14435 D57 -0.37960 0.00001 0.00000 -0.00907 -0.00907 -0.38868 D58 -1.73548 -0.00000 0.00000 -0.00319 -0.00318 -1.73866 D59 0.37708 -0.00000 0.00000 -0.00356 -0.00356 0.37352 D60 2.38830 -0.00001 0.00000 -0.00355 -0.00355 2.38475 D61 -0.23373 -0.00000 0.00000 -0.00223 -0.00223 -0.23596 D62 1.87883 -0.00000 0.00000 -0.00260 -0.00261 1.87622 D63 -2.39314 -0.00000 0.00000 -0.00260 -0.00260 -2.39574 D64 3.01335 -0.00001 0.00000 -0.00257 -0.00257 3.01078 D65 -1.15728 -0.00001 0.00000 -0.00295 -0.00295 -1.16022 D66 0.85394 -0.00001 0.00000 -0.00294 -0.00294 0.85100 D67 1.38479 0.00000 0.00000 -0.00155 -0.00155 1.38324 D68 -2.78584 -0.00000 0.00000 -0.00193 -0.00193 -2.78776 D69 -0.77462 -0.00000 0.00000 -0.00192 -0.00192 -0.77654 D70 -1.31700 0.00003 0.00000 -0.00101 -0.00102 -1.31802 D71 1.72183 0.00003 0.00000 -0.00067 -0.00068 1.72115 D72 -3.06618 0.00004 0.00000 -0.00119 -0.00119 -3.06737 D73 3.12459 -0.00003 0.00000 0.00009 0.00009 3.12468 D74 -1.06198 -0.00003 0.00000 0.00012 0.00012 -1.06186 D75 1.03854 -0.00003 0.00000 0.00018 0.00017 1.03871 D76 1.05179 -0.00002 0.00000 0.00094 0.00094 1.05273 D77 -3.13478 -0.00002 0.00000 0.00097 0.00097 -3.13380 D78 -1.03426 -0.00002 0.00000 0.00103 0.00103 -1.03323 D79 -1.01403 -0.00002 0.00000 0.00047 0.00047 -1.01356 D80 1.08258 -0.00002 0.00000 0.00051 0.00051 1.08309 D81 -3.10008 -0.00002 0.00000 0.00056 0.00056 -3.09953 D82 -0.36219 -0.00000 0.00000 0.00294 0.00294 -0.35924 D83 1.79423 -0.00000 0.00000 0.00265 0.00265 1.79688 D84 -2.39080 0.00000 0.00000 0.00301 0.00302 -2.38779 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.019884 0.001800 NO RMS Displacement 0.003669 0.001200 NO Predicted change in Energy=-1.385535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016462 0.134086 0.006589 2 6 0 0.017178 0.053817 1.509880 3 6 0 1.205622 -0.046764 2.225257 4 6 0 1.215147 -0.141945 3.615503 5 6 0 -0.000912 -0.142447 4.296511 6 6 0 -1.212567 -0.043921 3.621595 7 6 0 -1.233459 0.059215 2.197799 8 8 0 -2.365063 0.122116 1.547094 9 6 0 -2.523400 -0.068333 4.361059 10 1 0 -3.079025 0.866303 4.235645 11 1 0 -3.174796 -0.859766 3.978094 12 1 0 -2.366893 -0.227661 5.431496 13 1 0 -0.007543 -0.222769 5.381017 14 1 0 2.151497 -0.217233 4.157368 15 1 0 2.147530 -0.053441 1.681737 16 1 0 -0.667006 -0.603884 -0.422493 17 1 0 -0.325489 1.110774 -0.351782 18 1 0 1.019326 -0.035587 -0.395014 19 6 0 -3.216998 2.042868 1.108331 20 6 0 -4.407044 1.440180 0.432568 21 6 0 -4.313208 1.426886 -1.091791 22 1 0 -5.199755 0.961106 -1.532186 23 1 0 -4.231416 2.444166 -1.479820 24 1 0 -3.438933 0.857173 -1.416516 25 1 0 -4.480620 0.416368 0.811749 26 1 0 -5.303841 1.973261 0.754757 27 1 0 -2.304202 2.227226 0.577361 28 1 0 -3.222490 2.215095 2.166773 29 35 0 -3.726200 4.497347 0.815066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505432 0.000000 3 C 2.523746 1.390784 0.000000 4 C 3.812781 2.430453 1.393533 0.000000 5 C 4.298860 2.793593 2.398951 1.393761 0.000000 6 C 3.822364 2.445642 2.792383 2.429699 1.390441 7 C 2.523749 1.427359 2.441536 2.836551 2.442219 8 O 2.836364 2.383510 3.638436 4.143181 3.635725 9 C 5.045124 3.820822 4.297408 3.812873 2.524402 10 H 5.291795 4.204331 4.820119 4.454329 3.239762 11 H 5.190830 4.137078 4.787637 4.462996 3.269476 12 H 5.936401 4.598054 4.803702 4.016987 2.625514 13 H 5.386315 3.881084 3.385493 2.149079 1.087497 14 H 4.680893 3.411449 2.157960 1.084453 2.158198 15 H 2.717119 2.139962 1.087497 2.148633 3.385375 16 H 1.093544 2.152845 3.290547 4.478985 4.788069 17 H 1.095117 2.168032 3.213305 4.436465 4.825199 18 H 1.093531 2.154278 2.626910 4.016704 4.802365 19 C 3.913125 3.818044 5.017335 5.541050 5.028251 20 C 4.631927 4.759867 6.076738 6.651558 6.070318 21 C 4.650141 5.235098 6.605447 7.428496 7.077605 22 H 5.500974 6.106859 7.494200 8.298578 7.887934 23 H 5.058690 5.718620 7.035176 7.894006 7.612734 24 H 3.806289 4.599334 5.970888 6.926753 6.742247 25 H 4.577304 4.566072 5.877571 6.372952 5.702949 26 H 5.678728 5.706814 6.972516 7.426653 6.718728 27 H 3.176870 3.313926 4.495048 5.218151 4.975196 28 H 4.414500 3.949441 4.972686 5.229444 4.524639 29 Br 5.805102 5.851547 6.852769 7.333648 6.893905 6 7 8 9 10 6 C 0.000000 7 C 1.427680 0.000000 8 O 2.378943 1.306867 0.000000 9 C 1.505220 2.521887 2.824844 0.000000 10 H 2.165463 2.865366 2.879560 1.094529 0.000000 11 H 2.154771 2.789761 2.743997 1.094232 1.747804 12 H 2.154523 3.438571 3.900119 1.093487 1.770296 13 H 2.140007 3.422757 4.513957 2.719136 3.454266 14 H 3.410867 3.921003 5.227619 4.681701 5.342147 15 H 3.879870 3.422002 4.518013 5.384847 5.889418 16 H 4.118962 2.761612 2.699953 5.159010 5.447709 17 H 4.231780 2.903541 2.956863 5.332165 5.355952 18 H 4.595059 3.436089 3.905220 5.930617 6.249231 19 C 3.832614 3.009360 2.146531 3.939352 3.344165 20 C 4.751540 3.885195 2.673788 4.610506 4.068951 21 C 5.830374 4.709222 3.530072 5.930655 5.497184 22 H 6.593119 5.518849 4.268647 6.553851 6.146085 23 H 6.428722 5.310425 4.247045 6.583756 6.040215 24 H 5.581330 4.308610 3.236740 5.922427 5.663616 25 H 4.334429 3.548626 2.258960 4.082065 3.726926 26 H 5.387608 4.723765 3.562437 4.990429 4.276886 27 H 3.951853 2.910770 2.318529 4.431028 3.979385 28 H 3.355511 2.933433 2.345154 3.243095 2.473875 29 Br 5.900684 5.274725 4.640173 5.904764 5.030276 11 12 13 14 15 11 H 0.000000 12 H 1.778943 0.000000 13 H 3.522137 2.359895 0.000000 14 H 5.367903 4.694610 2.481693 0.000000 15 H 5.852398 5.871206 4.284586 2.481047 0.000000 16 H 5.071455 6.107401 5.853278 5.391529 3.557019 17 H 5.545215 6.277344 5.894439 5.313332 3.406819 18 H 6.115064 6.741780 5.869585 4.694570 2.363485 19 C 4.081985 4.956585 5.804270 6.574604 5.788045 20 C 4.402151 5.650946 6.827016 7.722409 6.837672 21 C 5.677014 7.005636 7.947160 8.488180 7.185051 22 H 6.146481 7.611251 8.726569 9.370188 8.083390 23 H 6.466934 7.640772 8.486738 8.922023 7.544828 24 H 5.667404 7.015796 7.690719 7.967147 6.452670 25 H 3.655057 5.121004 6.426128 7.455173 6.701490 26 H 4.790489 5.944882 7.367198 8.482812 7.777516 27 H 4.674659 5.439947 5.861077 6.216517 5.122402 28 H 3.569023 4.166236 5.158530 6.225627 5.849670 29 Br 6.245594 6.744245 7.546907 8.242910 7.480742 16 17 18 19 20 16 H 0.000000 17 H 1.749767 0.000000 18 H 1.779728 1.767637 0.000000 19 C 3.981353 3.370690 4.952420 0.000000 20 C 4.347092 4.169269 5.684036 1.495358 0.000000 21 C 4.226911 4.068101 5.573171 2.534096 1.527302 22 H 4.922034 5.017392 6.400275 3.474746 2.172133 23 H 4.807657 4.278629 5.907306 2.808666 2.167040 24 H 3.287300 3.300228 4.660102 2.798210 2.167083 25 H 4.136172 4.370483 5.648889 2.080914 1.094249 26 H 5.433952 5.172263 6.733490 2.117729 1.091892 27 H 3.419840 2.454604 4.136626 1.071967 2.249967 28 H 4.602330 3.994404 5.442548 1.072377 2.238555 29 Br 6.075589 4.939155 6.673216 2.523838 3.155333 21 22 23 24 25 21 C 0.000000 22 H 1.094013 0.000000 23 H 1.091840 1.771973 0.000000 24 H 1.092875 1.767675 1.774989 0.000000 25 H 2.161628 2.511558 3.070074 2.498916 0.000000 26 H 2.165552 2.503078 2.522931 3.072127 1.762061 27 H 2.731797 3.799668 2.827226 2.672116 2.840940 28 H 3.525503 4.377712 3.790520 3.838067 2.579613 29 Br 3.661749 4.492878 3.120464 4.279410 4.150126 26 27 28 29 26 H 0.000000 27 H 3.015594 0.000000 28 H 2.526717 1.835655 0.000000 29 Br 2.977179 2.689244 2.699909 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 -1.672618 2.416651 -0.795188 2 6 0 -2.347296 1.089340 -0.572967 3 6 0 -3.478043 0.726000 -1.296622 4 6 0 -4.121118 -0.491783 -1.083564 5 6 0 -3.615698 -1.357199 -0.114970 6 6 0 -2.487991 -1.034411 0.631630 7 6 0 -1.818564 0.208335 0.417803 8 8 0 -0.775526 0.539169 1.132311 9 6 0 -1.960667 -1.963143 1.692324 10 1 0 -0.951342 -2.316398 1.458944 11 1 0 -1.885740 -1.453381 2.657659 12 1 0 -2.607457 -2.837645 1.804679 13 1 0 -4.112120 -2.307779 0.065616 14 1 0 -5.000462 -0.759883 -1.658816 15 1 0 -3.867390 1.413464 -2.043918 16 1 0 -1.523632 2.941318 0.152634 17 1 0 -0.678333 2.301977 -1.239630 18 1 0 -2.264440 3.049896 -1.461939 19 6 0 1.185881 0.036433 0.419758 20 6 0 1.851774 0.628558 1.620620 21 6 0 2.414121 2.029619 1.389436 22 1 0 2.873340 2.420139 2.302385 23 1 0 3.172080 2.013749 0.603712 24 1 0 1.618085 2.717618 1.093867 25 1 0 1.087984 0.656573 2.403705 26 1 0 2.640043 -0.047992 1.956983 27 1 0 0.932292 0.634607 -0.432881 28 1 0 0.860932 -0.985499 0.427232 29 35 0 3.206048 -0.728129 -0.885665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8365074 0.2429187 0.2338193 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 1035.3070379137 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000027 -0.000037 0.000055 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. SCF Done: E(RB3LYP) = -3078.38703736 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0017 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 0.000075373 0.000005504 -0.000069992 2 6 -0.000020489 0.000025217 -0.000000559 3 6 0.000007999 -0.000007172 0.000001901 4 6 -0.000007366 0.000021172 0.000000255 5 6 0.000012031 0.000030794 0.000009672 6 6 -0.000020706 -0.000017349 -0.000026778 7 6 0.000080512 -0.000218160 0.000052597 8 8 -0.000032187 0.000216428 -0.000041173 9 6 -0.000002497 -0.000008595 -0.000002724 10 1 0.000011799 0.000021984 0.000029507 11 1 -0.000003808 0.000026607 -0.000022032 12 1 -0.000001055 -0.000024510 -0.000003436 13 1 -0.000000290 -0.000002569 -0.000002006 14 1 0.000000652 -0.000000046 -0.000000568 15 1 -0.000001816 0.000002274 0.000001513 16 1 -0.000003063 -0.000002018 -0.000002086 17 1 -0.000101454 -0.000036528 0.000075310 18 1 -0.000007940 -0.000014567 -0.000003492 19 6 -0.000014782 -0.000152371 0.000015287 20 6 -0.000001489 -0.000010573 -0.000015840 21 6 -0.000001215 -0.000000297 0.000002629 22 1 0.000015640 -0.000036025 0.000002961 23 1 -0.000034656 0.000001349 -0.000002120 24 1 0.000020301 0.000030704 0.000002027 25 1 -0.000010930 -0.000039010 0.000000404 26 1 0.000016520 0.000029680 0.000004875 27 1 0.000055673 0.000080714 0.000043424 28 1 -0.000024066 0.000041753 -0.000006904 29 35 -0.000006690 0.000035611 -0.000042648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218160 RMS 0.000046775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082404 RMS 0.000020675 Search for a saddle point. Step number 21 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01002 0.00062 0.00178 0.00514 0.00699 Eigenvalues --- 0.00827 0.00964 0.01501 0.01628 0.01767 Eigenvalues --- 0.02010 0.02056 0.02167 0.02175 0.02177 Eigenvalues --- 0.02250 0.02388 0.03044 0.03363 0.03614 Eigenvalues --- 0.04051 0.04788 0.04969 0.05333 0.05547 Eigenvalues --- 0.05605 0.06731 0.07001 0.07067 0.07103 Eigenvalues --- 0.07640 0.08386 0.10825 0.11429 0.11607 Eigenvalues --- 0.12635 0.13583 0.14526 0.15940 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16014 0.16369 0.18431 0.21466 Eigenvalues --- 0.22094 0.23562 0.24791 0.24942 0.28690 Eigenvalues --- 0.29665 0.30165 0.31165 0.31610 0.31707 Eigenvalues --- 0.32268 0.32737 0.34285 0.34294 0.34320 Eigenvalues --- 0.34497 0.34549 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37160 Eigenvalues --- 0.39640 0.43777 0.44979 0.46629 0.46771 Eigenvalues --- 0.59700 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52185 -0.43271 -0.26946 0.23069 0.22466 D63 D66 D64 D65 A46 1 0.21830 -0.20097 -0.19461 -0.18858 -0.15037 RFO step: Lambda0=8.113520187D-09 Lambda=-2.46730826D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318958 RMS(Int)= 0.00001920 Iteration 2 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84485 0.00001 0.00000 -0.00004 -0.00004 2.84482 R2 2.06650 0.00000 0.00000 0.00016 0.00016 2.06666 R3 2.06947 -0.00002 0.00000 -0.00016 -0.00015 2.06932 R4 2.06647 -0.00000 0.00000 -0.00002 -0.00002 2.06646 R5 2.62820 0.00000 0.00000 -0.00000 -0.00001 2.62820 R6 2.69732 -0.00002 0.00000 -0.00006 -0.00006 2.69726 R7 2.63340 -0.00000 0.00000 0.00002 0.00002 2.63342 R8 2.05507 -0.00000 0.00000 -0.00001 -0.00001 2.05506 R9 2.63383 -0.00000 0.00000 -0.00002 -0.00002 2.63381 R10 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62755 0.00001 0.00000 0.00002 0.00002 2.62757 R12 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69792 -0.00002 0.00000 -0.00005 -0.00006 2.69787 R14 2.84445 -0.00000 0.00000 0.00001 0.00001 2.84446 R15 2.46962 0.00007 0.00000 0.00005 0.00006 2.46968 R16 4.05635 -0.00001 0.00000 -0.00061 -0.00061 4.05574 R17 4.26881 -0.00003 0.00000 -0.00482 -0.00482 4.26399 R18 4.38138 0.00001 0.00000 0.00062 0.00061 4.38200 R19 4.43170 0.00001 0.00000 -0.00063 -0.00063 4.43107 R20 2.06836 0.00001 0.00000 0.00004 0.00004 2.06840 R21 2.06780 -0.00001 0.00000 -0.00004 -0.00004 2.06775 R22 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06639 R23 4.63853 -0.00002 0.00000 -0.01503 -0.01503 4.62350 R24 2.82582 0.00002 0.00000 0.00003 0.00003 2.82585 R25 2.02572 0.00001 0.00000 0.00005 0.00005 2.02577 R26 2.02650 0.00001 0.00000 -0.00001 -0.00001 2.02649 R27 4.76936 0.00004 0.00000 0.00074 0.00074 4.77011 R28 2.88618 -0.00001 0.00000 -0.00002 -0.00002 2.88617 R29 2.06783 0.00001 0.00000 -0.00003 -0.00003 2.06780 R30 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06336 R31 2.06739 0.00000 0.00000 0.00001 0.00001 2.06739 R32 2.06328 -0.00000 0.00000 -0.00002 -0.00002 2.06326 R33 2.06524 -0.00000 0.00000 0.00003 0.00003 2.06526 A1 1.93492 0.00001 0.00000 0.00029 0.00029 1.93521 A2 1.95463 -0.00002 0.00000 0.00006 0.00002 1.95466 A3 1.93695 0.00000 0.00000 -0.00009 -0.00007 1.93687 A4 1.85282 -0.00002 0.00000 -0.00031 -0.00029 1.85253 A5 1.90114 -0.00001 0.00000 -0.00035 -0.00035 1.90080 A6 1.88027 0.00004 0.00000 0.00038 0.00038 1.88065 A7 2.11519 0.00001 0.00000 -0.00000 0.00001 2.11520 A8 2.07219 -0.00001 0.00000 0.00001 0.00000 2.07219 A9 2.09565 -0.00000 0.00000 -0.00002 -0.00002 2.09564 A10 2.12226 -0.00001 0.00000 -0.00002 -0.00002 2.12224 A11 2.07542 0.00000 0.00000 0.00001 0.00001 2.07544 A12 2.08549 0.00000 0.00000 0.00001 0.00001 2.08551 A13 2.07318 0.00000 0.00000 0.00002 0.00002 2.07320 A14 2.10497 -0.00000 0.00000 -0.00002 -0.00002 2.10495 A15 2.10503 -0.00000 0.00000 0.00000 0.00000 2.10503 A16 2.12130 -0.00000 0.00000 -0.00001 -0.00001 2.12129 A17 2.08589 0.00000 0.00000 0.00001 0.00001 2.08590 A18 2.07600 0.00000 0.00000 0.00000 -0.00000 2.07600 A19 2.09665 -0.00001 0.00000 -0.00003 -0.00004 2.09661 A20 2.11680 0.00000 0.00000 0.00003 0.00003 2.11683 A21 2.06958 0.00000 0.00000 0.00000 0.00001 2.06959 A22 2.05731 0.00002 0.00000 0.00006 0.00006 2.05737 A23 2.11636 -0.00002 0.00000 -0.00007 -0.00008 2.11628 A24 2.10913 0.00001 0.00000 0.00001 0.00001 2.10914 A25 2.08117 0.00008 0.00000 -0.00007 -0.00005 2.08112 A26 1.80208 0.00006 0.00000 0.00049 0.00050 1.80258 A27 1.80079 0.00007 0.00000 -0.00066 -0.00064 1.80015 A28 0.98268 0.00001 0.00000 0.00045 0.00045 0.98313 A29 1.33889 0.00002 0.00000 -0.00001 -0.00001 1.33887 A30 1.18894 0.00001 0.00000 0.00102 0.00102 1.18996 A31 0.80903 -0.00000 0.00000 0.00000 0.00000 0.80903 A32 1.95190 0.00000 0.00000 -0.00001 -0.00001 1.95188 A33 1.93715 -0.00001 0.00000 -0.00004 -0.00004 1.93711 A34 1.93760 -0.00000 0.00000 0.00001 0.00001 1.93761 A35 1.84972 0.00000 0.00000 0.00004 0.00004 1.84976 A36 1.88519 -0.00000 0.00000 -0.00008 -0.00008 1.88512 A37 1.89909 0.00001 0.00000 0.00009 0.00009 1.89917 A38 2.13352 0.00008 0.00000 0.00914 0.00914 2.14266 A39 1.61840 -0.00001 0.00000 -0.00028 -0.00028 1.61811 A40 2.91329 0.00002 0.00000 0.00049 0.00049 2.91378 A41 2.12132 0.00001 0.00000 -0.00001 -0.00001 2.12131 A42 2.10214 0.00000 0.00000 0.00008 0.00008 2.10221 A43 1.75065 -0.00001 0.00000 -0.00013 -0.00013 1.75052 A44 2.05514 -0.00001 0.00000 -0.00004 -0.00004 2.05510 A45 1.51776 -0.00000 0.00000 0.00037 0.00037 1.51813 A46 1.52825 0.00000 0.00000 -0.00054 -0.00053 1.52771 A47 1.98848 0.00000 0.00000 0.00017 0.00017 1.98866 A48 1.84836 0.00000 0.00000 -0.00076 -0.00076 1.84759 A49 1.90024 -0.00000 0.00000 0.00013 0.00013 1.90037 A50 1.91967 -0.00000 0.00000 0.00002 0.00002 1.91969 A51 1.92753 0.00000 0.00000 0.00012 0.00012 1.92765 A52 1.87477 -0.00000 0.00000 0.00030 0.00030 1.87508 A53 1.93445 -0.00000 0.00000 -0.00003 -0.00003 1.93442 A54 1.92965 0.00000 0.00000 0.00004 0.00004 1.92968 A55 1.92863 -0.00000 0.00000 0.00004 0.00004 1.92866 A56 1.89054 0.00000 0.00000 0.00007 0.00007 1.89061 A57 1.88254 0.00000 0.00000 -0.00008 -0.00008 1.88245 A58 1.89671 -0.00000 0.00000 -0.00003 -0.00003 1.89668 A59 1.74336 -0.00000 0.00000 0.00192 0.00191 1.74527 A60 1.33513 -0.00004 0.00000 -0.00179 -0.00181 1.33332 A61 2.49095 -0.00006 0.00000 -0.00252 -0.00254 2.48842 A62 3.14096 0.00008 0.00000 0.00048 0.00049 3.14145 A63 3.35115 -0.00004 0.00000 -0.00005 -0.00006 3.35109 D1 2.25084 -0.00001 0.00000 -0.01069 -0.01068 2.24016 D2 -0.87199 -0.00001 0.00000 -0.01035 -0.01034 -0.88233 D3 -1.96644 -0.00004 0.00000 -0.01085 -0.01083 -1.97728 D4 1.19391 -0.00004 0.00000 -0.01051 -0.01050 1.18342 D5 0.13563 -0.00001 0.00000 -0.01039 -0.01039 0.12525 D6 -2.98719 -0.00001 0.00000 -0.01005 -0.01005 -2.99724 D7 -0.78795 -0.00001 0.00000 0.01157 0.01159 -0.77636 D8 1.32608 -0.00003 0.00000 0.01176 0.01177 1.33785 D9 -2.92267 -0.00003 0.00000 0.01139 0.01141 -2.91127 D10 -3.12438 0.00001 0.00000 0.00052 0.00051 -3.12388 D11 0.01443 0.00000 0.00000 0.00061 0.00060 0.01503 D12 -0.00181 0.00001 0.00000 0.00017 0.00017 -0.00164 D13 3.13700 0.00001 0.00000 0.00026 0.00026 3.13726 D14 3.12069 -0.00001 0.00000 -0.00043 -0.00042 3.12027 D15 0.00888 -0.00003 0.00000 -0.00058 -0.00057 0.00832 D16 -0.00235 -0.00001 0.00000 -0.00009 -0.00009 -0.00244 D17 -3.11416 -0.00003 0.00000 -0.00025 -0.00023 -3.11439 D18 0.00579 0.00000 0.00000 -0.00007 -0.00007 0.00573 D19 -3.13895 -0.00000 0.00000 0.00001 0.00002 -3.13893 D20 -3.13300 0.00001 0.00000 -0.00016 -0.00016 -3.13316 D21 0.00544 -0.00000 0.00000 -0.00008 -0.00008 0.00536 D22 -0.00565 -0.00001 0.00000 -0.00012 -0.00011 -0.00576 D23 3.13464 -0.00000 0.00000 -0.00001 -0.00001 3.13463 D24 3.13910 -0.00001 0.00000 -0.00020 -0.00020 3.13890 D25 -0.00380 0.00000 0.00000 -0.00009 -0.00009 -0.00390 D26 0.00152 0.00001 0.00000 0.00019 0.00019 0.00171 D27 3.12340 0.00002 0.00000 0.00041 0.00040 3.12381 D28 -3.13877 -0.00000 0.00000 0.00009 0.00009 -3.13869 D29 -0.01689 0.00001 0.00000 0.00030 0.00030 -0.01659 D30 0.00249 0.00000 0.00000 -0.00008 -0.00009 0.00241 D31 3.11443 0.00002 0.00000 0.00007 0.00006 3.11449 D32 -3.11992 -0.00001 0.00000 -0.00029 -0.00029 -3.12021 D33 -0.00798 0.00001 0.00000 -0.00014 -0.00015 -0.00814 D34 2.04941 -0.00004 0.00000 -0.00279 -0.00279 2.04662 D35 -2.17208 -0.00004 0.00000 -0.00278 -0.00278 -2.17486 D36 -0.05753 -0.00003 0.00000 -0.00269 -0.00269 -0.06022 D37 -1.11159 -0.00003 0.00000 -0.00258 -0.00258 -1.11417 D38 0.95010 -0.00003 0.00000 -0.00257 -0.00257 0.94753 D39 3.06465 -0.00002 0.00000 -0.00248 -0.00248 3.06217 D40 -1.56964 0.00001 0.00000 0.00095 0.00096 -1.56868 D41 -1.14974 0.00002 0.00000 0.00137 0.00137 -1.14837 D42 -1.98212 0.00001 0.00000 0.00138 0.00138 -1.98073 D43 1.60262 -0.00001 0.00000 0.00080 0.00081 1.60343 D44 2.02252 -0.00000 0.00000 0.00121 0.00122 2.02374 D45 1.19014 -0.00001 0.00000 0.00122 0.00123 1.19138 D46 -3.12605 -0.00000 0.00000 0.00150 0.00149 -3.12456 D47 0.10126 0.00001 0.00000 -0.00228 -0.00228 0.09898 D48 -0.20577 -0.00000 0.00000 0.00143 0.00143 -0.20434 D49 3.02154 0.00002 0.00000 -0.00235 -0.00235 3.01919 D50 0.28703 0.00000 0.00000 -0.00191 -0.00191 0.28512 D51 -0.06517 0.00001 0.00000 -0.00238 -0.00237 -0.06754 D52 0.77223 -0.00000 0.00000 -0.00232 -0.00232 0.76991 D53 1.04148 -0.00002 0.00000 0.00221 0.00220 1.04368 D54 -2.30967 0.00002 0.00000 0.00226 0.00226 -2.30742 D55 2.71149 0.00002 0.00000 0.00083 0.00083 2.71232 D56 -0.14435 0.00003 0.00000 -0.00881 -0.00883 -0.15317 D57 -0.38868 0.00001 0.00000 -0.00941 -0.00941 -0.39809 D58 -1.73866 0.00000 0.00000 -0.00268 -0.00268 -1.74134 D59 0.37352 -0.00000 0.00000 -0.00308 -0.00308 0.37044 D60 2.38475 -0.00000 0.00000 -0.00306 -0.00306 2.38169 D61 -0.23596 0.00001 0.00000 -0.00214 -0.00214 -0.23810 D62 1.87622 0.00000 0.00000 -0.00254 -0.00254 1.87368 D63 -2.39574 0.00000 0.00000 -0.00251 -0.00252 -2.39825 D64 3.01078 -0.00001 0.00000 -0.00247 -0.00247 3.00831 D65 -1.16022 -0.00001 0.00000 -0.00287 -0.00287 -1.16309 D66 0.85100 -0.00001 0.00000 -0.00284 -0.00284 0.84816 D67 1.38324 -0.00000 0.00000 -0.00178 -0.00178 1.38146 D68 -2.78776 -0.00000 0.00000 -0.00218 -0.00218 -2.78994 D69 -0.77654 -0.00000 0.00000 -0.00215 -0.00215 -0.77869 D70 -1.31802 0.00003 0.00000 0.00053 0.00053 -1.31749 D71 1.72115 0.00004 0.00000 0.00086 0.00085 1.72201 D72 -3.06737 0.00004 0.00000 0.00046 0.00045 -3.06692 D73 3.12468 -0.00002 0.00000 -0.00090 -0.00090 3.12378 D74 -1.06186 -0.00002 0.00000 -0.00081 -0.00081 -1.06266 D75 1.03871 -0.00002 0.00000 -0.00080 -0.00080 1.03792 D76 1.05273 -0.00003 0.00000 -0.00005 -0.00005 1.05268 D77 -3.13380 -0.00002 0.00000 0.00004 0.00004 -3.13376 D78 -1.03323 -0.00002 0.00000 0.00005 0.00005 -1.03318 D79 -1.01356 -0.00002 0.00000 -0.00051 -0.00051 -1.01407 D80 1.08309 -0.00002 0.00000 -0.00042 -0.00042 1.08267 D81 -3.09953 -0.00002 0.00000 -0.00041 -0.00041 -3.09993 D82 -0.35924 -0.00000 0.00000 0.00246 0.00246 -0.35678 D83 1.79688 -0.00000 0.00000 0.00220 0.00220 1.79908 D84 -2.38779 -0.00000 0.00000 0.00254 0.00254 -2.38525 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.017943 0.001800 NO RMS Displacement 0.003189 0.001200 NO Predicted change in Energy=-1.227050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017197 0.133470 0.007038 2 6 0 0.017541 0.053643 1.510332 3 6 0 1.205787 -0.046937 2.226033 4 6 0 1.214890 -0.142312 3.616280 5 6 0 -0.001355 -0.142929 4.296933 6 6 0 -1.212817 -0.044196 3.621680 7 6 0 -1.233246 0.059042 2.197914 8 8 0 -2.364651 0.122206 1.546829 9 6 0 -2.523882 -0.068212 4.360759 10 1 0 -3.077971 0.867630 4.237359 11 1 0 -3.176398 -0.857711 3.975785 12 1 0 -2.367909 -0.230168 5.430881 13 1 0 -0.008305 -0.223410 5.381425 14 1 0 2.151089 -0.217581 4.158407 15 1 0 2.147857 -0.053371 1.682800 16 1 0 -0.658124 -0.611704 -0.422702 17 1 0 -0.334806 1.106282 -0.351896 18 1 0 1.022076 -0.026092 -0.393648 19 6 0 -3.215108 2.042945 1.106731 20 6 0 -4.406290 1.440178 0.433011 21 6 0 -4.315929 1.428038 -1.091559 22 1 0 -5.202842 0.961299 -1.530206 23 1 0 -4.236363 2.445662 -1.479115 24 1 0 -3.441654 0.859686 -1.418713 25 1 0 -4.477610 0.416033 0.811679 26 1 0 -5.302789 1.972201 0.757743 27 1 0 -2.302884 2.226413 0.574421 28 1 0 -3.219221 2.216437 2.164969 29 35 0 -3.724379 4.497696 0.812479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505412 0.000000 3 C 2.523733 1.390781 0.000000 4 C 3.812761 2.430444 1.393544 0.000000 5 C 4.298831 2.793590 2.398965 1.393752 0.000000 6 C 3.822322 2.445638 2.792397 2.429695 1.390451 7 C 2.523705 1.427328 2.441496 2.836490 2.442177 8 O 2.836245 2.383458 3.638400 4.143152 3.635731 9 C 5.045062 3.820813 4.297434 3.812894 2.524440 10 H 5.292889 4.204931 4.820005 4.453581 3.238880 11 H 5.189648 4.136457 4.787748 4.463682 3.270313 12 H 5.936247 4.598002 4.803740 4.017081 2.625647 13 H 5.386283 3.881080 3.385507 2.149074 1.087495 14 H 4.680875 3.411435 2.157958 1.084452 2.158189 15 H 2.717130 2.139963 1.087492 2.148646 3.385384 16 H 1.093627 2.153098 3.287692 4.476816 4.788116 17 H 1.095035 2.167969 3.216995 4.439252 4.825280 18 H 1.093522 2.154203 2.626198 4.016243 4.802356 19 C 3.911933 3.817097 5.016448 5.540583 5.028284 20 C 4.632081 4.759556 6.076335 6.650950 6.069561 21 C 4.653902 5.238106 6.608427 7.430996 7.079501 22 H 5.504292 6.109101 7.496425 8.300094 7.888621 23 H 5.064352 5.723133 7.039756 7.897900 7.615697 24 H 3.811011 4.603807 5.975353 6.930985 6.746073 25 H 4.574995 4.563532 5.875009 6.370407 5.700552 26 H 5.678622 5.705538 6.970965 7.424455 6.716014 27 H 3.175707 3.313794 4.495188 5.219052 4.976738 28 H 4.412462 3.947512 4.970642 5.227938 4.523996 29 Br 5.804704 5.851373 6.852617 7.333986 6.894760 6 7 8 9 10 6 C 0.000000 7 C 1.427651 0.000000 8 O 2.378953 1.306897 0.000000 9 C 1.505226 2.521871 2.824857 0.000000 10 H 2.165476 2.866385 2.881567 1.094551 0.000000 11 H 2.154727 2.788746 2.742079 1.094208 1.747830 12 H 2.154536 3.438484 3.900004 1.093488 1.770267 13 H 2.140016 3.422718 4.513972 2.719186 3.452841 14 H 3.410865 3.920940 5.227590 4.681732 5.341066 15 H 3.879880 3.421963 4.517969 5.384870 5.889252 16 H 4.121502 2.765555 2.707381 5.163132 5.455296 17 H 4.228925 2.899213 2.948531 5.327345 5.351931 18 H 4.595426 3.436556 3.906068 5.931272 6.249428 19 C 3.832792 3.009041 2.146206 3.939984 3.346789 20 C 4.750710 3.884666 2.673187 4.609328 4.070050 21 C 5.831929 4.711445 3.531823 5.931102 5.499450 22 H 6.593425 5.520022 4.269373 6.552877 6.147247 23 H 6.431123 5.313682 4.249481 6.584549 6.042361 24 H 5.584826 4.312550 3.240100 5.924998 5.667757 25 H 4.332065 3.546123 2.256407 4.080137 3.728030 26 H 5.384780 4.721806 3.560588 4.986716 4.275233 27 H 3.953442 2.911590 2.318853 4.432889 3.982984 28 H 3.355313 2.932496 2.344821 3.244166 2.476697 29 Br 5.901553 5.275113 4.640370 5.905844 5.032397 11 12 13 14 15 11 H 0.000000 12 H 1.778980 0.000000 13 H 3.523490 2.360132 0.000000 14 H 5.368914 4.694751 2.481690 0.000000 15 H 5.852558 5.871243 4.284597 2.481049 0.000000 16 H 5.074338 6.110103 5.853283 5.388280 3.552239 17 H 5.537214 6.273763 5.894544 5.317435 3.412975 18 H 6.116431 6.742313 5.869590 4.693884 2.362153 19 C 4.080046 4.958130 5.804563 6.574098 5.786863 20 C 4.398202 5.650111 6.826170 7.721784 6.837360 21 C 5.674606 7.006186 7.948737 8.490731 7.188335 22 H 6.142574 7.610070 8.726820 9.371786 8.086145 23 H 6.464653 7.641939 8.489254 8.926033 7.549910 24 H 5.667488 7.018379 7.694339 7.971420 6.457220 25 H 3.650636 5.119125 6.423874 7.452630 6.698955 26 H 4.783904 5.941563 7.364150 8.480563 7.776297 27 H 4.673770 5.442814 5.862936 6.217390 5.122013 28 H 3.568091 4.168547 5.158335 6.224023 5.847224 29 Br 6.243971 6.747024 7.548066 8.243190 7.480161 16 17 18 19 20 16 H 0.000000 17 H 1.749578 0.000000 18 H 1.779567 1.767807 0.000000 19 C 3.990550 3.361706 4.948311 0.000000 20 C 4.357890 4.159873 5.683350 1.495373 0.000000 21 C 4.241162 4.062015 5.576367 2.534245 1.527293 22 H 4.935116 5.010710 6.404397 3.474836 2.172105 23 H 4.823618 4.276296 5.910921 2.809225 2.167049 24 H 3.302282 3.294148 4.664787 2.798087 2.167112 25 H 4.143478 4.358116 5.647551 2.080339 1.094234 26 H 5.444532 5.163523 6.732220 2.117831 1.091884 27 H 3.428469 2.446648 4.131137 1.071992 2.249995 28 H 4.610166 3.985837 5.437284 1.072372 2.238613 29 Br 6.085520 4.934233 6.666951 2.524231 3.155537 21 22 23 24 25 21 C 0.000000 22 H 1.094017 0.000000 23 H 1.091828 1.772012 0.000000 24 H 1.092891 1.767637 1.774974 0.000000 25 H 2.161622 2.511514 3.070070 2.498936 0.000000 26 H 2.165623 2.503322 2.522888 3.072210 1.762240 27 H 2.732259 3.799964 2.829032 2.671576 2.839577 28 H 3.525523 4.377721 3.790313 3.838362 2.579998 29 Br 3.660340 4.492230 3.118393 4.277063 4.150582 26 27 28 29 26 H 0.000000 27 H 3.016232 0.000000 28 H 2.526102 1.835651 0.000000 29 Br 2.978674 2.689989 2.699732 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 -1.672365 2.417089 -0.794046 2 6 0 -2.347168 1.089724 -0.572669 3 6 0 -3.477889 0.726901 -1.296619 4 6 0 -4.121410 -0.490714 -1.083882 5 6 0 -3.616437 -1.356499 -0.115398 6 6 0 -2.488638 -1.034304 0.631339 7 6 0 -1.818852 0.208278 0.417887 8 8 0 -0.775661 0.538590 1.132467 9 6 0 -1.961445 -1.963632 1.691585 10 1 0 -0.953273 -2.319176 1.456593 11 1 0 -1.883755 -1.453516 2.656488 12 1 0 -2.609855 -2.836738 1.805463 13 1 0 -4.113217 -2.306939 0.064935 14 1 0 -5.000718 -0.758422 -1.659369 15 1 0 -3.866800 1.414581 -2.043936 16 1 0 -1.533007 2.946223 0.152853 17 1 0 -0.673747 2.302080 -1.228370 18 1 0 -2.258952 3.046700 -1.468802 19 6 0 1.185301 0.036845 0.418968 20 6 0 1.850975 0.626046 1.621408 21 6 0 2.417079 2.026007 1.392802 22 1 0 2.875127 2.414588 2.307171 23 1 0 3.176706 2.009165 0.608728 24 1 0 1.623304 2.716182 1.096171 25 1 0 1.085528 0.655075 2.402814 26 1 0 2.636930 -0.052852 1.958428 27 1 0 0.932562 0.636973 -0.432582 28 1 0 0.859897 -0.984952 0.423979 29 35 0 3.206104 -0.727204 -0.886530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8366519 0.2428535 0.2338154 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 1035.2941766265 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000408 0.000016 0.000085 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. SCF Done: E(RB3LYP) = -3078.38703917 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 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 0.000068867 -0.000000935 -0.000074023 2 6 -0.000012880 0.000018579 -0.000001587 3 6 0.000007691 0.000004416 0.000002177 4 6 -0.000007481 0.000015871 -0.000000078 5 6 0.000012645 0.000028608 0.000008741 6 6 -0.000022473 -0.000008213 -0.000025893 7 6 0.000074453 -0.000213259 0.000048349 8 8 0.000015338 0.000215555 -0.000036962 9 6 -0.000000203 -0.000010859 -0.000002606 10 1 0.000009594 0.000020303 0.000026410 11 1 -0.000003358 0.000024159 -0.000020202 12 1 -0.000000696 -0.000020758 -0.000003313 13 1 0.000000177 -0.000001846 -0.000001837 14 1 0.000000676 -0.000000539 -0.000000056 15 1 -0.000001563 0.000001876 0.000001401 16 1 -0.000011728 0.000003108 0.000001433 17 1 -0.000078706 -0.000032238 0.000078798 18 1 -0.000010170 -0.000021194 -0.000005358 19 6 -0.000041944 -0.000156298 0.000019602 20 6 0.000045604 -0.000009149 0.000003459 21 6 -0.000000889 -0.000000651 -0.000001555 22 1 0.000015384 -0.000033903 0.000004819 23 1 -0.000032518 0.000001988 -0.000002627 24 1 0.000019185 0.000029175 0.000002533 25 1 -0.000076564 -0.000046562 -0.000017121 26 1 0.000014501 0.000030005 0.000003372 27 1 0.000040753 0.000096275 0.000046652 28 1 -0.000025748 0.000035507 -0.000007263 29 35 0.000002057 0.000030980 -0.000047267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215555 RMS 0.000046977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079018 RMS 0.000019998 Search for a saddle point. Step number 22 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01003 0.00060 0.00162 0.00514 0.00734 Eigenvalues --- 0.00817 0.00942 0.01500 0.01620 0.01756 Eigenvalues --- 0.01978 0.02018 0.02166 0.02173 0.02175 Eigenvalues --- 0.02252 0.02373 0.02986 0.03308 0.03613 Eigenvalues --- 0.04050 0.04788 0.04970 0.05324 0.05547 Eigenvalues --- 0.05604 0.06730 0.06995 0.07067 0.07103 Eigenvalues --- 0.07626 0.08386 0.10692 0.11430 0.11605 Eigenvalues --- 0.12615 0.13484 0.14527 0.15940 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16014 0.16366 0.18431 0.21470 Eigenvalues --- 0.22094 0.23562 0.24790 0.24942 0.28685 Eigenvalues --- 0.29665 0.30166 0.31165 0.31609 0.31707 Eigenvalues --- 0.32269 0.32738 0.34285 0.34293 0.34320 Eigenvalues --- 0.34497 0.34548 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37159 Eigenvalues --- 0.39638 0.43776 0.44979 0.46629 0.46771 Eigenvalues --- 0.59675 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52019 -0.43405 -0.27082 0.22841 0.22288 D63 D66 D64 D65 A46 1 0.21647 -0.20133 -0.19492 -0.18939 -0.14995 RFO step: Lambda0=1.407414550D-08 Lambda=-2.29994451D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300010 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84482 0.00000 0.00000 -0.00004 -0.00004 2.84478 R2 2.06666 0.00000 0.00000 0.00014 0.00014 2.06679 R3 2.06932 -0.00002 0.00000 -0.00015 -0.00014 2.06917 R4 2.06646 -0.00000 0.00000 -0.00002 -0.00002 2.06644 R5 2.62820 0.00000 0.00000 -0.00001 -0.00001 2.62819 R6 2.69726 -0.00002 0.00000 -0.00006 -0.00006 2.69720 R7 2.63342 -0.00000 0.00000 0.00002 0.00002 2.63344 R8 2.05506 -0.00000 0.00000 -0.00001 -0.00001 2.05505 R9 2.63381 -0.00000 0.00000 -0.00002 -0.00002 2.63379 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62757 0.00001 0.00000 0.00002 0.00002 2.62759 R12 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69787 -0.00002 0.00000 -0.00005 -0.00006 2.69781 R14 2.84446 -0.00000 0.00000 0.00001 0.00001 2.84447 R15 2.46968 0.00006 0.00000 0.00006 0.00006 2.46974 R16 4.05574 -0.00001 0.00000 -0.00033 -0.00033 4.05541 R17 4.26399 0.00001 0.00000 -0.00406 -0.00406 4.25993 R18 4.38200 0.00001 0.00000 0.00029 0.00028 4.38228 R19 4.43107 0.00001 0.00000 0.00026 0.00027 4.43134 R20 2.06840 0.00001 0.00000 0.00010 0.00010 2.06851 R21 2.06775 -0.00001 0.00000 -0.00009 -0.00009 2.06766 R22 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06640 R23 4.62350 -0.00001 0.00000 -0.01355 -0.01355 4.60995 R24 2.82585 0.00000 0.00000 -0.00002 -0.00002 2.82582 R25 2.02577 0.00001 0.00000 0.00003 0.00003 2.02580 R26 2.02649 0.00001 0.00000 0.00001 0.00002 2.02651 R27 4.77011 0.00004 0.00000 0.00068 0.00068 4.77078 R28 2.88617 -0.00000 0.00000 -0.00002 -0.00002 2.88614 R29 2.06780 0.00001 0.00000 -0.00001 -0.00002 2.06779 R30 2.06336 0.00000 0.00000 -0.00000 -0.00000 2.06336 R31 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06326 0.00000 0.00000 -0.00002 -0.00002 2.06324 R33 2.06526 -0.00000 0.00000 0.00002 0.00002 2.06529 A1 1.93521 0.00001 0.00000 0.00024 0.00024 1.93546 A2 1.95466 -0.00002 0.00000 -0.00008 -0.00011 1.95455 A3 1.93687 0.00000 0.00000 -0.00003 -0.00002 1.93686 A4 1.85253 -0.00002 0.00000 -0.00027 -0.00025 1.85228 A5 1.90080 -0.00001 0.00000 -0.00027 -0.00027 1.90052 A6 1.88065 0.00004 0.00000 0.00039 0.00039 1.88104 A7 2.11520 0.00001 0.00000 0.00003 0.00004 2.11524 A8 2.07219 -0.00001 0.00000 -0.00003 -0.00004 2.07215 A9 2.09564 -0.00000 0.00000 -0.00001 -0.00001 2.09563 A10 2.12224 -0.00001 0.00000 -0.00003 -0.00003 2.12221 A11 2.07544 0.00000 0.00000 0.00002 0.00002 2.07545 A12 2.08551 0.00000 0.00000 0.00001 0.00001 2.08552 A13 2.07320 0.00000 0.00000 0.00002 0.00002 2.07322 A14 2.10495 -0.00000 0.00000 -0.00002 -0.00002 2.10494 A15 2.10503 -0.00000 0.00000 -0.00000 -0.00000 2.10502 A16 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A17 2.08590 0.00000 0.00000 0.00000 0.00000 2.08590 A18 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A19 2.09661 -0.00001 0.00000 -0.00004 -0.00004 2.09657 A20 2.11683 0.00000 0.00000 0.00005 0.00005 2.11688 A21 2.06959 0.00000 0.00000 -0.00000 -0.00000 2.06958 A22 2.05737 0.00001 0.00000 0.00006 0.00006 2.05743 A23 2.11628 -0.00002 0.00000 -0.00007 -0.00008 2.11620 A24 2.10914 0.00001 0.00000 0.00002 0.00003 2.10917 A25 2.08112 0.00007 0.00000 0.00022 0.00023 2.08136 A26 1.80258 0.00006 0.00000 0.00034 0.00035 1.80293 A27 1.80015 0.00007 0.00000 0.00004 0.00005 1.80020 A28 0.98313 0.00001 0.00000 0.00035 0.00035 0.98348 A29 1.33887 0.00002 0.00000 0.00003 0.00003 1.33891 A30 1.18996 0.00001 0.00000 0.00073 0.00073 1.19069 A31 0.80903 -0.00000 0.00000 -0.00006 -0.00006 0.80897 A32 1.95188 0.00000 0.00000 -0.00001 -0.00001 1.95187 A33 1.93711 -0.00001 0.00000 -0.00012 -0.00012 1.93699 A34 1.93761 -0.00000 0.00000 0.00002 0.00002 1.93763 A35 1.84976 0.00000 0.00000 0.00009 0.00009 1.84985 A36 1.88512 -0.00000 0.00000 -0.00019 -0.00019 1.88492 A37 1.89917 0.00001 0.00000 0.00022 0.00022 1.89939 A38 2.14266 0.00008 0.00000 0.00796 0.00795 2.15061 A39 1.61811 -0.00001 0.00000 -0.00032 -0.00032 1.61779 A40 2.91378 0.00001 0.00000 0.00040 0.00040 2.91418 A41 2.12131 0.00001 0.00000 0.00004 0.00005 2.12136 A42 2.10221 -0.00000 0.00000 0.00005 0.00004 2.10226 A43 1.75052 -0.00001 0.00000 -0.00007 -0.00007 1.75045 A44 2.05510 -0.00001 0.00000 -0.00006 -0.00006 2.05504 A45 1.51813 -0.00001 0.00000 0.00003 0.00003 1.51816 A46 1.52771 0.00000 0.00000 -0.00024 -0.00024 1.52747 A47 1.98866 -0.00001 0.00000 0.00017 0.00017 1.98883 A48 1.84759 0.00002 0.00000 -0.00065 -0.00065 1.84695 A49 1.90037 -0.00000 0.00000 0.00009 0.00009 1.90046 A50 1.91969 -0.00001 0.00000 0.00001 0.00001 1.91970 A51 1.92765 0.00001 0.00000 0.00009 0.00009 1.92774 A52 1.87508 -0.00001 0.00000 0.00026 0.00026 1.87534 A53 1.93442 -0.00001 0.00000 -0.00006 -0.00006 1.93436 A54 1.92968 0.00000 0.00000 0.00006 0.00006 1.92974 A55 1.92866 -0.00000 0.00000 0.00001 0.00001 1.92867 A56 1.89061 0.00000 0.00000 0.00011 0.00011 1.89072 A57 1.88245 0.00000 0.00000 -0.00008 -0.00008 1.88237 A58 1.89668 -0.00000 0.00000 -0.00003 -0.00003 1.89665 A59 1.74527 -0.00002 0.00000 0.00158 0.00158 1.74686 A60 1.33332 -0.00005 0.00000 -0.00150 -0.00151 1.33181 A61 2.48842 -0.00006 0.00000 -0.00214 -0.00215 2.48627 A62 3.14145 0.00007 0.00000 0.00037 0.00038 3.14184 A63 3.35109 -0.00004 0.00000 -0.00070 -0.00071 3.35038 D1 2.24016 -0.00000 0.00000 -0.00904 -0.00902 2.23114 D2 -0.88233 -0.00000 0.00000 -0.00886 -0.00886 -0.89118 D3 -1.97728 -0.00003 0.00000 -0.00926 -0.00925 -1.98653 D4 1.18342 -0.00003 0.00000 -0.00909 -0.00908 1.17434 D5 0.12525 -0.00000 0.00000 -0.00884 -0.00883 0.11642 D6 -2.99724 -0.00000 0.00000 -0.00866 -0.00866 -3.00590 D7 -0.77636 -0.00002 0.00000 0.01008 0.01009 -0.76627 D8 1.33785 -0.00003 0.00000 0.01015 0.01016 1.34801 D9 -2.91127 -0.00003 0.00000 0.00989 0.00991 -2.90136 D10 -3.12388 0.00001 0.00000 0.00041 0.00040 -3.12348 D11 0.01503 0.00000 0.00000 0.00042 0.00042 0.01545 D12 -0.00164 0.00001 0.00000 0.00023 0.00023 -0.00141 D13 3.13726 0.00000 0.00000 0.00025 0.00025 3.13751 D14 3.12027 -0.00001 0.00000 -0.00025 -0.00025 3.12002 D15 0.00832 -0.00003 0.00000 -0.00047 -0.00045 0.00786 D16 -0.00244 -0.00001 0.00000 -0.00009 -0.00008 -0.00252 D17 -3.11439 -0.00003 0.00000 -0.00030 -0.00029 -3.11468 D18 0.00573 0.00000 0.00000 -0.00018 -0.00018 0.00555 D19 -3.13893 -0.00000 0.00000 -0.00010 -0.00010 -3.13904 D20 -3.13316 0.00000 0.00000 -0.00020 -0.00020 -3.13336 D21 0.00536 0.00000 0.00000 -0.00012 -0.00012 0.00524 D22 -0.00576 -0.00001 0.00000 -0.00002 -0.00002 -0.00578 D23 3.13463 -0.00000 0.00000 -0.00002 -0.00002 3.13461 D24 3.13890 -0.00000 0.00000 -0.00010 -0.00010 3.13880 D25 -0.00390 0.00000 0.00000 -0.00009 -0.00009 -0.00399 D26 0.00171 0.00001 0.00000 0.00017 0.00016 0.00187 D27 3.12381 0.00001 0.00000 0.00057 0.00056 3.12437 D28 -3.13869 -0.00000 0.00000 0.00016 0.00016 -3.13852 D29 -0.01659 0.00001 0.00000 0.00056 0.00056 -0.01603 D30 0.00241 0.00000 0.00000 -0.00011 -0.00011 0.00230 D31 3.11449 0.00002 0.00000 0.00010 0.00009 3.11458 D32 -3.12021 -0.00000 0.00000 -0.00050 -0.00050 -3.12072 D33 -0.00814 0.00001 0.00000 -0.00029 -0.00030 -0.00843 D34 2.04662 -0.00003 0.00000 -0.00662 -0.00662 2.04000 D35 -2.17486 -0.00003 0.00000 -0.00659 -0.00659 -2.18145 D36 -0.06022 -0.00003 0.00000 -0.00638 -0.00638 -0.06660 D37 -1.11417 -0.00003 0.00000 -0.00622 -0.00622 -1.12040 D38 0.94753 -0.00002 0.00000 -0.00620 -0.00620 0.94133 D39 3.06217 -0.00002 0.00000 -0.00598 -0.00598 3.05619 D40 -1.56868 0.00001 0.00000 0.00109 0.00109 -1.56759 D41 -1.14837 0.00001 0.00000 0.00121 0.00121 -1.14716 D42 -1.98073 0.00000 0.00000 0.00123 0.00123 -1.97950 D43 1.60343 -0.00001 0.00000 0.00087 0.00088 1.60431 D44 2.02374 -0.00001 0.00000 0.00099 0.00100 2.02474 D45 1.19138 -0.00002 0.00000 0.00101 0.00102 1.19240 D46 -3.12456 -0.00001 0.00000 0.00043 0.00043 -3.12413 D47 0.09898 0.00002 0.00000 -0.00011 -0.00011 0.09886 D48 -0.20434 -0.00000 0.00000 0.00105 0.00105 -0.20329 D49 3.01919 0.00002 0.00000 0.00050 0.00051 3.01970 D50 0.28512 -0.00000 0.00000 -0.00140 -0.00140 0.28372 D51 -0.06754 0.00000 0.00000 -0.00173 -0.00172 -0.06927 D52 0.76991 -0.00000 0.00000 -0.00177 -0.00177 0.76814 D53 1.04368 -0.00002 0.00000 0.00192 0.00191 1.04559 D54 -2.30742 0.00002 0.00000 0.00262 0.00262 -2.30479 D55 2.71232 0.00002 0.00000 0.00165 0.00165 2.71397 D56 -0.15317 0.00003 0.00000 -0.00770 -0.00771 -0.16089 D57 -0.39809 0.00000 0.00000 -0.00962 -0.00962 -0.40771 D58 -1.74134 0.00000 0.00000 -0.00199 -0.00199 -1.74332 D59 0.37044 0.00000 0.00000 -0.00232 -0.00231 0.36813 D60 2.38169 0.00000 0.00000 -0.00230 -0.00230 2.37939 D61 -0.23810 0.00001 0.00000 -0.00183 -0.00183 -0.23993 D62 1.87368 0.00001 0.00000 -0.00216 -0.00216 1.87152 D63 -2.39825 0.00001 0.00000 -0.00214 -0.00214 -2.40040 D64 3.00831 -0.00000 0.00000 -0.00214 -0.00215 3.00617 D65 -1.16309 -0.00000 0.00000 -0.00247 -0.00247 -1.16556 D66 0.84816 -0.00000 0.00000 -0.00246 -0.00246 0.84570 D67 1.38146 -0.00000 0.00000 -0.00183 -0.00183 1.37964 D68 -2.78994 -0.00000 0.00000 -0.00216 -0.00216 -2.79210 D69 -0.77869 -0.00000 0.00000 -0.00214 -0.00214 -0.78083 D70 -1.31749 0.00003 0.00000 0.00215 0.00215 -1.31534 D71 1.72201 0.00004 0.00000 0.00247 0.00246 1.72447 D72 -3.06692 0.00004 0.00000 0.00222 0.00221 -3.06471 D73 3.12378 -0.00002 0.00000 -0.00168 -0.00168 3.12210 D74 -1.06266 -0.00002 0.00000 -0.00155 -0.00155 -1.06421 D75 1.03792 -0.00002 0.00000 -0.00155 -0.00155 1.03637 D76 1.05268 -0.00003 0.00000 -0.00097 -0.00097 1.05171 D77 -3.13376 -0.00003 0.00000 -0.00084 -0.00084 -3.13461 D78 -1.03318 -0.00003 0.00000 -0.00084 -0.00084 -1.03402 D79 -1.01407 -0.00002 0.00000 -0.00136 -0.00136 -1.01543 D80 1.08267 -0.00002 0.00000 -0.00123 -0.00123 1.08144 D81 -3.09993 -0.00002 0.00000 -0.00123 -0.00123 -3.10116 D82 -0.35678 -0.00000 0.00000 0.00179 0.00179 -0.35500 D83 1.79908 -0.00000 0.00000 0.00160 0.00160 1.80068 D84 -2.38525 -0.00000 0.00000 0.00188 0.00188 -2.38338 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016686 0.001800 NO RMS Displacement 0.003004 0.001200 NO Predicted change in Energy=-1.141030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017070 0.133212 0.007456 2 6 0 0.017502 0.053518 1.510737 3 6 0 1.205749 -0.047128 2.226420 4 6 0 1.214809 -0.142850 3.616653 5 6 0 -0.001434 -0.143535 4.297294 6 6 0 -1.212890 -0.044507 3.622049 7 6 0 -1.233248 0.058906 2.198324 8 8 0 -2.364629 0.122457 1.547169 9 6 0 -2.523980 -0.067869 4.361111 10 1 0 -3.074709 0.870691 4.242936 11 1 0 -3.179247 -0.852873 3.971784 12 1 0 -2.368519 -0.236070 5.430346 13 1 0 -0.008399 -0.224301 5.381763 14 1 0 2.150999 -0.218261 4.158775 15 1 0 2.147830 -0.053317 1.683210 16 1 0 -0.651395 -0.617947 -0.422769 17 1 0 -0.343636 1.102708 -0.351574 18 1 0 1.023457 -0.017626 -0.392792 19 6 0 -3.214039 2.043138 1.105641 20 6 0 -4.405645 1.440026 0.433011 21 6 0 -4.317287 1.428588 -1.091670 22 1 0 -5.203758 0.959990 -1.529230 23 1 0 -4.240388 2.446476 -1.479041 24 1 0 -3.442242 0.862192 -1.420194 25 1 0 -4.475158 0.415657 0.811387 26 1 0 -5.302163 1.971099 0.759241 27 1 0 -2.301962 2.225895 0.572800 28 1 0 -3.217724 2.217928 2.163675 29 35 0 -3.723058 4.498038 0.809133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505392 0.000000 3 C 2.523743 1.390777 0.000000 4 C 3.812753 2.430429 1.393554 0.000000 5 C 4.298795 2.793579 2.398980 1.393743 0.000000 6 C 3.822259 2.445631 2.792419 2.429696 1.390463 7 C 2.523632 1.427299 2.441463 2.836432 2.442135 8 O 2.836075 2.383408 3.638371 4.143131 3.635744 9 C 5.044966 3.820798 4.297466 3.812923 2.524487 10 H 5.295495 4.206478 4.819861 4.451906 3.236763 11 H 5.186974 4.134912 4.787872 4.465197 3.272249 12 H 5.935919 4.597857 4.803774 4.017265 2.625922 13 H 5.386245 3.881069 3.385519 2.149066 1.087495 14 H 4.680880 3.411419 2.157958 1.084452 2.158179 15 H 2.717183 2.139967 1.087488 2.148661 3.385396 16 H 1.093699 2.153308 3.285273 4.474971 4.788163 17 H 1.094959 2.167816 3.220057 4.441508 4.825163 18 H 1.093511 2.154166 2.625714 4.015962 4.802412 19 C 3.910741 3.816484 5.015963 5.540615 5.028818 20 C 4.631336 4.759006 6.075829 6.650607 6.069384 21 C 4.655398 5.239632 6.609946 7.432483 7.080896 22 H 5.504726 6.109391 7.496731 8.300263 7.888620 23 H 5.068216 5.726662 7.043359 7.901258 7.618591 24 H 3.812668 4.605881 5.977330 6.933113 6.748356 25 H 4.572329 4.561166 5.872750 6.368451 5.698987 26 H 5.677785 5.704446 6.969848 7.423241 6.714702 27 H 3.174405 3.313437 4.495012 5.219547 4.977798 28 H 4.411260 3.946858 4.970064 5.227979 4.524749 29 Br 5.803702 5.851308 6.852765 7.335021 6.896517 6 7 8 9 10 6 C 0.000000 7 C 1.427621 0.000000 8 O 2.378973 1.306930 0.000000 9 C 1.505230 2.521846 2.824870 0.000000 10 H 2.165517 2.868870 2.886387 1.094607 0.000000 11 H 2.154607 2.786290 2.737449 1.094158 1.747892 12 H 2.154557 3.438287 3.899695 1.093491 1.770188 13 H 2.140027 3.422681 4.513998 2.719255 3.449376 14 H 3.410867 3.920883 5.227569 4.681771 5.338626 15 H 3.879898 3.421933 4.517930 5.384902 5.889050 16 H 4.123671 2.768900 2.713673 5.166688 5.464183 17 H 4.226273 2.895326 2.941179 5.322927 5.349964 18 H 4.595750 3.436926 3.906687 5.931815 6.250924 19 C 3.833428 3.009097 2.146033 3.940890 3.352113 20 C 4.750525 3.884318 2.672654 4.609163 4.075667 21 C 5.833218 4.712895 3.533032 5.931960 5.505748 22 H 6.593309 5.520105 4.269232 6.552391 6.152944 23 H 6.433651 5.316615 4.251762 6.585998 6.048382 24 H 5.587157 4.314926 3.242483 5.927200 5.675050 25 H 4.330585 3.544128 2.254256 4.079392 3.734145 26 H 5.383353 4.720541 3.559130 4.984893 4.278852 27 H 3.954582 2.912098 2.319002 4.434179 3.987933 28 H 3.356312 2.932699 2.344962 3.245748 2.481699 29 Br 5.903233 5.275879 4.640661 5.907778 5.036765 11 12 13 14 15 11 H 0.000000 12 H 1.779081 0.000000 13 H 3.526673 2.360650 0.000000 14 H 5.371147 4.695024 2.481680 0.000000 15 H 5.852744 5.871272 4.284606 2.481056 0.000000 16 H 5.075167 6.111734 5.853289 5.385509 3.548185 17 H 5.527786 6.270812 5.894446 5.320847 3.418208 18 H 6.116362 6.742563 5.869662 4.693440 2.361203 19 C 4.074661 4.961125 5.805396 6.574130 5.786048 20 C 4.391395 5.650888 6.826120 7.721452 6.836747 21 C 5.669105 7.007529 7.950087 8.492232 7.189836 22 H 6.135655 7.609522 8.726748 9.371986 8.086558 23 H 6.459351 7.644578 8.491962 8.929481 7.553683 24 H 5.664277 7.020609 7.696646 7.973495 6.458961 25 H 3.643715 5.118345 6.422603 7.450692 6.696565 26 H 4.775146 5.941134 7.362841 8.479372 7.775241 27 H 4.669211 5.446232 5.864300 6.217876 5.121374 28 H 3.563784 4.173056 5.159491 6.224036 5.846244 29 Br 6.239418 6.752937 7.550373 8.244279 7.479717 16 17 18 19 20 16 H 0.000000 17 H 1.749411 0.000000 18 H 1.779442 1.767990 0.000000 19 C 3.998069 3.353670 4.944534 0.000000 20 C 4.366006 4.150817 5.681712 1.495360 0.000000 21 C 4.251411 4.055101 5.577052 2.534365 1.527282 22 H 4.943496 5.002803 6.405110 3.474873 2.172051 23 H 4.836039 4.273356 5.912681 2.810099 2.167070 24 H 3.312777 3.286511 4.666058 2.797598 2.167119 25 H 4.148812 4.346722 5.645578 2.079832 1.094226 26 H 5.452517 5.155095 6.730206 2.117887 1.091883 27 H 3.435544 2.439479 4.126035 1.072009 2.250025 28 H 4.617133 3.978765 5.433308 1.072381 2.238635 29 Br 6.093111 4.929097 6.660724 2.524589 3.155762 21 22 23 24 25 21 C 0.000000 22 H 1.094018 0.000000 23 H 1.091818 1.772073 0.000000 24 H 1.092903 1.767595 1.774952 0.000000 25 H 2.161614 2.511104 3.070081 2.499252 0.000000 26 H 2.165680 2.503822 2.522549 3.072282 1.762400 27 H 2.732708 3.800193 2.831290 2.670571 2.838426 28 H 3.525530 4.377703 3.790442 3.838299 2.580311 29 Br 3.658918 4.492015 3.116452 4.274123 4.151083 26 27 28 29 26 H 0.000000 27 H 3.016767 0.000000 28 H 2.525519 1.835637 0.000000 29 Br 2.980181 2.690354 2.699823 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 -1.671195 2.417664 -0.791569 2 6 0 -2.346766 1.090447 -0.571789 3 6 0 -3.477511 0.728972 -1.296367 4 6 0 -4.121958 -0.488351 -1.084695 5 6 0 -3.617788 -1.355285 -0.116832 6 6 0 -2.489849 -1.034533 0.630334 7 6 0 -1.819262 0.207788 0.418077 8 8 0 -0.775835 0.536775 1.132986 9 6 0 -1.963040 -1.965382 1.689441 10 1 0 -0.957604 -2.326308 1.450703 11 1 0 -1.878887 -1.454545 2.653364 12 1 0 -2.615258 -2.835190 1.806778 13 1 0 -4.115311 -2.305494 0.062666 14 1 0 -5.001329 -0.754977 -1.660588 15 1 0 -3.865683 1.417455 -2.043323 16 1 0 -1.539882 2.949948 0.154798 17 1 0 -0.668959 2.302035 -1.217114 18 1 0 -2.252818 3.044866 -1.472816 19 6 0 1.184935 0.036140 0.418703 20 6 0 1.850186 0.622903 1.622552 21 6 0 2.418924 2.022183 1.396409 22 1 0 2.874995 2.409463 2.312317 23 1 0 3.180589 2.004832 0.614339 24 1 0 1.626940 2.713736 1.098163 25 1 0 1.083335 0.652348 2.402554 26 1 0 2.634448 -0.057746 1.959983 27 1 0 0.932639 0.637921 -0.431832 28 1 0 0.859601 -0.985696 0.421453 29 35 0 3.206566 -0.725775 -0.887455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8368995 0.2427694 0.2337892 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 1035.2743958193 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000670 0.000057 0.000105 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38704083 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0017 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 0.000057497 -0.000005529 -0.000070787 2 6 -0.000003198 0.000008665 -0.000002212 3 6 0.000005262 0.000007731 0.000000200 4 6 -0.000006585 0.000017954 0.000001795 5 6 0.000011571 0.000014506 0.000006432 6 6 -0.000019963 0.000001927 -0.000022720 7 6 0.000057148 -0.000194804 0.000043375 8 8 0.000057073 0.000214935 -0.000026921 9 6 -0.000000600 -0.000012177 -0.000002071 10 1 0.000005329 0.000017126 0.000020916 11 1 0.000000606 0.000019421 -0.000015500 12 1 -0.000000575 -0.000012918 -0.000001864 13 1 0.000000255 -0.000001052 -0.000001272 14 1 0.000000480 0.000000268 0.000000230 15 1 -0.000001345 0.000001459 0.000001156 16 1 -0.000016634 0.000006933 0.000004517 17 1 -0.000054323 -0.000027516 0.000070798 18 1 -0.000010933 -0.000025219 -0.000007268 19 6 -0.000045671 -0.000144649 0.000011814 20 6 0.000080364 -0.000005891 0.000018124 21 6 -0.000000874 -0.000004151 -0.000004390 22 1 0.000012764 -0.000028821 0.000003197 23 1 -0.000028303 0.000001109 -0.000001286 24 1 0.000016314 0.000025155 0.000002622 25 1 -0.000129916 -0.000051715 -0.000031577 26 1 0.000011327 0.000026681 0.000001809 27 1 0.000024789 0.000103946 0.000048813 28 1 -0.000026042 0.000022284 -0.000006293 29 35 0.000004184 0.000024344 -0.000041637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214935 RMS 0.000046304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071343 RMS 0.000019140 Search for a saddle point. Step number 23 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01002 0.00062 0.00140 0.00477 0.00746 Eigenvalues --- 0.00817 0.00959 0.01500 0.01611 0.01740 Eigenvalues --- 0.01929 0.02015 0.02165 0.02172 0.02175 Eigenvalues --- 0.02254 0.02365 0.02948 0.03284 0.03611 Eigenvalues --- 0.04050 0.04787 0.04971 0.05320 0.05547 Eigenvalues --- 0.05604 0.06729 0.06986 0.07067 0.07103 Eigenvalues --- 0.07610 0.08385 0.10567 0.11431 0.11603 Eigenvalues --- 0.12598 0.13412 0.14529 0.15940 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16014 0.16364 0.18427 0.21473 Eigenvalues --- 0.22094 0.23562 0.24789 0.24942 0.28682 Eigenvalues --- 0.29665 0.30167 0.31166 0.31609 0.31707 Eigenvalues --- 0.32269 0.32739 0.34285 0.34293 0.34320 Eigenvalues --- 0.34497 0.34548 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37159 Eigenvalues --- 0.39637 0.43776 0.44979 0.46628 0.46770 Eigenvalues --- 0.59655 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.51876 -0.43610 -0.27031 0.22610 0.22130 D63 D66 D64 D65 A46 1 0.21462 -0.20144 -0.19476 -0.18996 -0.14924 RFO step: Lambda0=2.052613376D-08 Lambda=-1.98207386D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288107 RMS(Int)= 0.00001199 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84478 0.00000 0.00000 -0.00002 -0.00002 2.84476 R2 2.06679 0.00000 0.00000 0.00008 0.00008 2.06687 R3 2.06917 -0.00001 0.00000 -0.00010 -0.00010 2.06907 R4 2.06644 -0.00000 0.00000 -0.00002 -0.00002 2.06642 R5 2.62819 0.00000 0.00000 -0.00001 -0.00001 2.62818 R6 2.69720 -0.00001 0.00000 -0.00004 -0.00004 2.69717 R7 2.63344 0.00000 0.00000 0.00002 0.00002 2.63345 R8 2.05505 -0.00000 0.00000 -0.00000 -0.00000 2.05505 R9 2.63379 -0.00000 0.00000 -0.00001 -0.00001 2.63378 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62759 0.00001 0.00000 0.00002 0.00002 2.62761 R12 2.05507 -0.00000 0.00000 0.00000 0.00000 2.05507 R13 2.69781 -0.00002 0.00000 -0.00003 -0.00003 2.69778 R14 2.84447 -0.00000 0.00000 0.00001 0.00001 2.84448 R15 2.46974 0.00005 0.00000 0.00004 0.00004 2.46978 R16 4.05541 -0.00002 0.00000 -0.00005 -0.00005 4.05537 R17 4.25993 0.00004 0.00000 -0.00248 -0.00248 4.25745 R18 4.38228 0.00001 0.00000 -0.00024 -0.00025 4.38203 R19 4.43134 0.00000 0.00000 0.00093 0.00093 4.43226 R20 2.06851 0.00001 0.00000 0.00015 0.00015 2.06866 R21 2.06766 -0.00001 0.00000 -0.00014 -0.00014 2.06752 R22 2.06640 0.00000 0.00000 0.00001 0.00001 2.06641 R23 4.60995 0.00000 0.00000 -0.00865 -0.00865 4.60129 R24 2.82582 -0.00000 0.00000 -0.00003 -0.00004 2.82579 R25 2.02580 0.00001 0.00000 0.00001 0.00001 2.02581 R26 2.02651 0.00001 0.00000 0.00003 0.00003 2.02654 R27 4.77078 0.00003 0.00000 0.00034 0.00034 4.77112 R28 2.88614 -0.00000 0.00000 -0.00002 -0.00002 2.88612 R29 2.06779 0.00002 0.00000 -0.00000 -0.00000 2.06778 R30 2.06336 0.00000 0.00000 0.00001 0.00001 2.06337 R31 2.06739 0.00000 0.00000 0.00000 0.00000 2.06740 R32 2.06324 -0.00000 0.00000 -0.00002 -0.00002 2.06322 R33 2.06529 -0.00000 0.00000 0.00001 0.00001 2.06529 A1 1.93546 0.00001 0.00000 0.00013 0.00013 1.93558 A2 1.95455 -0.00002 0.00000 -0.00014 -0.00015 1.95440 A3 1.93686 0.00000 0.00000 0.00002 0.00003 1.93689 A4 1.85228 -0.00002 0.00000 -0.00017 -0.00017 1.85212 A5 1.90052 -0.00000 0.00000 -0.00015 -0.00015 1.90037 A6 1.88104 0.00003 0.00000 0.00030 0.00030 1.88135 A7 2.11524 0.00001 0.00000 0.00005 0.00005 2.11530 A8 2.07215 -0.00001 0.00000 -0.00005 -0.00005 2.07210 A9 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A10 2.12221 -0.00001 0.00000 -0.00003 -0.00003 2.12218 A11 2.07545 0.00000 0.00000 0.00001 0.00001 2.07547 A12 2.08552 0.00000 0.00000 0.00001 0.00001 2.08553 A13 2.07322 0.00000 0.00000 0.00002 0.00002 2.07324 A14 2.10494 -0.00000 0.00000 -0.00001 -0.00001 2.10493 A15 2.10502 -0.00000 0.00000 -0.00000 -0.00001 2.10502 A16 2.12129 -0.00000 0.00000 -0.00000 -0.00000 2.12129 A17 2.08590 0.00000 0.00000 -0.00000 -0.00000 2.08589 A18 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A19 2.09657 -0.00001 0.00000 -0.00003 -0.00003 2.09654 A20 2.11688 0.00000 0.00000 0.00004 0.00004 2.11692 A21 2.06958 0.00001 0.00000 -0.00001 -0.00001 2.06958 A22 2.05743 0.00001 0.00000 0.00004 0.00004 2.05747 A23 2.11620 -0.00002 0.00000 -0.00007 -0.00007 2.11613 A24 2.10917 0.00001 0.00000 0.00004 0.00004 2.10921 A25 2.08136 0.00007 0.00000 0.00054 0.00054 2.08190 A26 1.80293 0.00006 0.00000 0.00014 0.00014 1.80307 A27 1.80020 0.00007 0.00000 0.00084 0.00085 1.80105 A28 0.98348 0.00001 0.00000 0.00019 0.00019 0.98367 A29 1.33891 0.00002 0.00000 0.00013 0.00013 1.33904 A30 1.19069 0.00001 0.00000 0.00026 0.00026 1.19095 A31 0.80897 -0.00000 0.00000 -0.00008 -0.00008 0.80889 A32 1.95187 0.00000 0.00000 0.00002 0.00002 1.95189 A33 1.93699 -0.00001 0.00000 -0.00020 -0.00020 1.93679 A34 1.93763 0.00000 0.00000 0.00004 0.00004 1.93767 A35 1.84985 0.00000 0.00000 0.00013 0.00013 1.84997 A36 1.88492 -0.00000 0.00000 -0.00030 -0.00030 1.88463 A37 1.89939 0.00001 0.00000 0.00033 0.00033 1.89972 A38 2.15061 0.00007 0.00000 0.00483 0.00483 2.15544 A39 1.61779 -0.00000 0.00000 -0.00033 -0.00033 1.61746 A40 2.91418 0.00001 0.00000 0.00028 0.00028 2.91446 A41 2.12136 0.00001 0.00000 0.00009 0.00009 2.12144 A42 2.10226 -0.00000 0.00000 -0.00002 -0.00002 2.10224 A43 1.75045 -0.00000 0.00000 0.00000 0.00000 1.75045 A44 2.05504 -0.00001 0.00000 -0.00006 -0.00006 2.05498 A45 1.51816 -0.00001 0.00000 -0.00025 -0.00024 1.51792 A46 1.52747 0.00000 0.00000 0.00017 0.00017 1.52764 A47 1.98883 -0.00001 0.00000 0.00015 0.00015 1.98898 A48 1.84695 0.00003 0.00000 -0.00039 -0.00039 1.84656 A49 1.90046 -0.00001 0.00000 0.00004 0.00004 1.90050 A50 1.91970 -0.00001 0.00000 -0.00002 -0.00002 1.91968 A51 1.92774 0.00001 0.00000 0.00005 0.00005 1.92779 A52 1.87534 -0.00001 0.00000 0.00016 0.00016 1.87550 A53 1.93436 -0.00000 0.00000 -0.00004 -0.00004 1.93432 A54 1.92974 0.00000 0.00000 0.00004 0.00004 1.92978 A55 1.92867 -0.00000 0.00000 -0.00001 -0.00001 1.92866 A56 1.89072 0.00000 0.00000 0.00011 0.00011 1.89082 A57 1.88237 0.00000 0.00000 -0.00006 -0.00006 1.88232 A58 1.89665 0.00000 0.00000 -0.00003 -0.00003 1.89661 A59 1.74686 -0.00004 0.00000 0.00085 0.00085 1.74770 A60 1.33181 -0.00004 0.00000 -0.00084 -0.00084 1.33097 A61 2.48627 -0.00006 0.00000 -0.00126 -0.00127 2.48500 A62 3.14184 0.00007 0.00000 0.00027 0.00027 3.14211 A63 3.35038 -0.00004 0.00000 -0.00126 -0.00126 3.34912 D1 2.23114 0.00000 0.00000 -0.00525 -0.00525 2.22589 D2 -0.89118 0.00000 0.00000 -0.00531 -0.00531 -0.89650 D3 -1.98653 -0.00003 0.00000 -0.00548 -0.00547 -1.99200 D4 1.17434 -0.00003 0.00000 -0.00554 -0.00554 1.16880 D5 0.11642 0.00000 0.00000 -0.00517 -0.00517 0.11125 D6 -3.00590 0.00000 0.00000 -0.00523 -0.00523 -3.01113 D7 -0.76627 -0.00003 0.00000 0.00617 0.00618 -0.76009 D8 1.34801 -0.00004 0.00000 0.00613 0.00614 1.35415 D9 -2.90136 -0.00004 0.00000 0.00602 0.00603 -2.89533 D10 -3.12348 0.00001 0.00000 0.00013 0.00013 -3.12335 D11 0.01545 0.00000 0.00000 0.00017 0.00017 0.01561 D12 -0.00141 0.00001 0.00000 0.00019 0.00019 -0.00122 D13 3.13751 0.00000 0.00000 0.00023 0.00023 3.13774 D14 3.12002 -0.00001 0.00000 -0.00005 -0.00005 3.11997 D15 0.00786 -0.00002 0.00000 -0.00025 -0.00024 0.00762 D16 -0.00252 -0.00001 0.00000 -0.00012 -0.00011 -0.00263 D17 -3.11468 -0.00002 0.00000 -0.00031 -0.00030 -3.11499 D18 0.00555 0.00000 0.00000 -0.00008 -0.00008 0.00547 D19 -3.13904 -0.00000 0.00000 -0.00013 -0.00013 -3.13916 D20 -3.13336 0.00000 0.00000 -0.00012 -0.00012 -3.13348 D21 0.00524 0.00000 0.00000 -0.00017 -0.00017 0.00507 D22 -0.00578 -0.00001 0.00000 -0.00011 -0.00011 -0.00589 D23 3.13461 -0.00000 0.00000 -0.00010 -0.00010 3.13451 D24 3.13880 -0.00000 0.00000 -0.00006 -0.00006 3.13874 D25 -0.00399 0.00000 0.00000 -0.00005 -0.00005 -0.00404 D26 0.00187 0.00001 0.00000 0.00018 0.00018 0.00205 D27 3.12437 0.00001 0.00000 0.00073 0.00073 3.12510 D28 -3.13852 -0.00000 0.00000 0.00017 0.00017 -3.13835 D29 -0.01603 0.00000 0.00000 0.00072 0.00072 -0.01530 D30 0.00230 0.00000 0.00000 -0.00007 -0.00007 0.00223 D31 3.11458 0.00002 0.00000 0.00012 0.00012 3.11470 D32 -3.12072 -0.00000 0.00000 -0.00061 -0.00061 -3.12132 D33 -0.00843 0.00001 0.00000 -0.00041 -0.00042 -0.00885 D34 2.04000 -0.00002 0.00000 -0.00951 -0.00951 2.03049 D35 -2.18145 -0.00002 0.00000 -0.00947 -0.00947 -2.19093 D36 -0.06660 -0.00002 0.00000 -0.00917 -0.00917 -0.07577 D37 -1.12040 -0.00002 0.00000 -0.00897 -0.00897 -1.12937 D38 0.94133 -0.00002 0.00000 -0.00893 -0.00893 0.93240 D39 3.05619 -0.00001 0.00000 -0.00863 -0.00863 3.04756 D40 -1.56759 0.00000 0.00000 0.00092 0.00092 -1.56667 D41 -1.14716 0.00001 0.00000 0.00071 0.00071 -1.14645 D42 -1.97950 -0.00001 0.00000 0.00068 0.00068 -1.97882 D43 1.60431 -0.00001 0.00000 0.00072 0.00073 1.60503 D44 2.02474 -0.00001 0.00000 0.00051 0.00051 2.02525 D45 1.19240 -0.00002 0.00000 0.00049 0.00049 1.19288 D46 -3.12413 -0.00001 0.00000 -0.00084 -0.00084 -3.12497 D47 0.09886 0.00001 0.00000 0.00189 0.00189 0.10075 D48 -0.20329 0.00000 0.00000 0.00034 0.00034 -0.20295 D49 3.01970 0.00002 0.00000 0.00307 0.00308 3.02278 D50 0.28372 -0.00001 0.00000 -0.00044 -0.00044 0.28329 D51 -0.06927 -0.00000 0.00000 -0.00053 -0.00052 -0.06979 D52 0.76814 -0.00001 0.00000 -0.00064 -0.00064 0.76750 D53 1.04559 -0.00001 0.00000 0.00122 0.00122 1.04681 D54 -2.30479 0.00003 0.00000 0.00248 0.00248 -2.30231 D55 2.71397 0.00003 0.00000 0.00225 0.00225 2.71622 D56 -0.16089 0.00003 0.00000 -0.00475 -0.00476 -0.16565 D57 -0.40771 0.00000 0.00000 -0.00778 -0.00778 -0.41550 D58 -1.74332 0.00000 0.00000 -0.00065 -0.00065 -1.74398 D59 0.36813 0.00001 0.00000 -0.00086 -0.00086 0.36727 D60 2.37939 0.00001 0.00000 -0.00085 -0.00085 2.37854 D61 -0.23993 0.00001 0.00000 -0.00098 -0.00098 -0.24091 D62 1.87152 0.00002 0.00000 -0.00119 -0.00119 1.87034 D63 -2.40040 0.00001 0.00000 -0.00118 -0.00118 -2.40158 D64 3.00617 -0.00000 0.00000 -0.00106 -0.00106 3.00511 D65 -1.16556 -0.00000 0.00000 -0.00126 -0.00126 -1.16683 D66 0.84570 -0.00000 0.00000 -0.00126 -0.00126 0.84444 D67 1.37964 0.00000 0.00000 -0.00125 -0.00125 1.37838 D68 -2.79210 0.00000 0.00000 -0.00146 -0.00146 -2.79355 D69 -0.78083 0.00000 0.00000 -0.00146 -0.00146 -0.78229 D70 -1.31534 0.00003 0.00000 0.00360 0.00360 -1.31175 D71 1.72447 0.00004 0.00000 0.00367 0.00367 1.72814 D72 -3.06471 0.00004 0.00000 0.00374 0.00374 -3.06097 D73 3.12210 -0.00001 0.00000 -0.00203 -0.00203 3.12007 D74 -1.06421 -0.00001 0.00000 -0.00190 -0.00190 -1.06611 D75 1.03637 -0.00001 0.00000 -0.00193 -0.00193 1.03444 D76 1.05171 -0.00003 0.00000 -0.00162 -0.00162 1.05009 D77 -3.13461 -0.00003 0.00000 -0.00149 -0.00149 -3.13609 D78 -1.03402 -0.00003 0.00000 -0.00151 -0.00151 -1.03554 D79 -1.01543 -0.00002 0.00000 -0.00184 -0.00184 -1.01726 D80 1.08144 -0.00002 0.00000 -0.00170 -0.00170 1.07974 D81 -3.10116 -0.00002 0.00000 -0.00173 -0.00173 -3.10289 D82 -0.35500 0.00000 0.00000 0.00055 0.00055 -0.35445 D83 1.80068 0.00000 0.00000 0.00047 0.00047 1.80115 D84 -2.38338 -0.00000 0.00000 0.00062 0.00062 -2.38275 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016542 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-9.800856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016034 0.133391 0.007704 2 6 0 0.017010 0.053470 1.510963 3 6 0 1.205471 -0.047352 2.226256 4 6 0 1.214917 -0.143432 3.616471 5 6 0 -0.001116 -0.144199 4.297472 6 6 0 -1.212768 -0.044780 3.622620 7 6 0 -1.233505 0.058907 2.198938 8 8 0 -2.365048 0.122966 1.548068 9 6 0 -2.523646 -0.067290 4.362094 10 1 0 -3.069629 0.875077 4.251690 11 1 0 -3.182911 -0.845796 3.966719 12 1 0 -2.368609 -0.244489 5.429941 13 1 0 -0.007763 -0.225337 5.381917 14 1 0 2.151260 -0.219096 4.158296 15 1 0 2.147393 -0.053357 1.682775 16 1 0 -0.648560 -0.621141 -0.422725 17 1 0 -0.349942 1.100982 -0.350978 18 1 0 1.023121 -0.012242 -0.392686 19 6 0 -3.214126 2.043505 1.105413 20 6 0 -4.405251 1.439761 0.432537 21 6 0 -4.316750 1.428243 -1.092124 22 1 0 -5.202007 0.957288 -1.529616 23 1 0 -4.242284 2.446215 -1.479721 24 1 0 -3.440290 0.863920 -1.420459 25 1 0 -4.473838 0.415363 0.810998 26 1 0 -5.302170 1.970213 0.758693 27 1 0 -2.301693 2.225946 0.573066 28 1 0 -3.218526 2.219201 2.163311 29 35 0 -3.722868 4.498297 0.806016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505383 0.000000 3 C 2.523768 1.390772 0.000000 4 C 3.812762 2.430415 1.393563 0.000000 5 C 4.298775 2.793570 2.398993 1.393736 0.000000 6 C 3.822213 2.445629 2.792439 2.429696 1.390471 7 C 2.523569 1.427280 2.441443 2.836391 2.442106 8 O 2.835909 2.383361 3.638345 4.143116 3.635764 9 C 5.044894 3.820794 4.297501 3.812952 2.524530 10 H 5.299324 4.208796 4.819724 4.449517 3.233697 11 H 5.183228 4.132664 4.787966 4.467312 3.274974 12 H 5.935484 4.597645 4.803801 4.017530 2.626322 13 H 5.386225 3.881060 3.385530 2.149059 1.087496 14 H 4.680903 3.411405 2.157960 1.084452 2.158170 15 H 2.717247 2.139968 1.087486 2.148675 3.385407 16 H 1.093742 2.153423 3.283864 4.473908 4.788206 17 H 1.094907 2.167662 3.221818 4.442747 4.824960 18 H 1.093501 2.154171 2.625517 4.015885 4.802505 19 C 3.909914 3.816406 5.016055 5.541167 5.029784 20 C 4.629778 4.758277 6.075288 6.650581 6.069848 21 C 4.653952 5.239040 6.609383 7.432386 7.081314 22 H 5.501828 6.107385 7.494775 8.298838 7.887807 23 H 5.069009 5.728090 7.044869 7.903068 7.620611 24 H 3.810445 4.604670 5.975955 6.932270 6.748256 25 H 4.569873 4.559456 5.871253 6.367485 5.698584 26 H 5.676371 5.703814 6.969483 7.423396 6.715272 27 H 3.173370 3.312957 4.494565 5.219464 4.978096 28 H 4.411306 3.947739 4.971214 5.229639 4.526813 29 Br 5.802507 5.851506 6.853359 7.336622 6.898875 6 7 8 9 10 6 C 0.000000 7 C 1.427603 0.000000 8 O 2.379003 1.306952 0.000000 9 C 1.505234 2.521831 2.824906 0.000000 10 H 2.165595 2.872503 2.893385 1.094689 0.000000 11 H 2.154413 2.782754 2.730800 1.094085 1.747983 12 H 2.154591 3.438007 3.899227 1.093496 1.770066 13 H 2.140038 3.422659 4.514034 2.719317 3.444321 14 H 3.410867 3.920842 5.227555 4.681807 5.335131 15 H 3.879916 3.421915 4.517893 5.384937 5.888857 16 H 4.124965 2.770874 2.717362 5.168868 5.472696 17 H 4.224537 2.892866 2.936588 5.320047 5.350914 18 H 4.595969 3.437140 3.906980 5.932159 6.253652 19 C 3.834410 3.009532 2.146007 3.941851 3.359340 20 C 4.751046 3.884186 2.672225 4.610104 4.085178 21 C 5.833807 4.713020 3.533199 5.932987 5.515219 22 H 6.592701 5.518896 4.268087 6.552528 6.162572 23 H 6.435597 5.318319 4.253117 6.587733 6.057447 24 H 5.587507 4.314855 3.243040 5.928347 5.684258 25 H 4.330304 3.543049 2.252945 4.080011 3.744530 26 H 5.383817 4.720321 3.558387 4.985590 4.287725 27 H 3.954963 2.912136 2.318872 4.434515 3.993350 28 H 3.358312 2.934015 2.345453 3.247390 2.488004 29 Br 5.905371 5.276868 4.640888 5.910026 5.042530 11 12 13 14 15 11 H 0.000000 12 H 1.779235 0.000000 13 H 3.531192 2.361412 0.000000 14 H 5.374275 4.695416 2.481666 0.000000 15 H 5.852905 5.871291 4.284615 2.481066 0.000000 16 H 5.073522 6.111803 5.853302 5.383900 3.545822 17 H 5.518891 6.269317 5.894259 5.322797 3.421305 18 H 6.114730 6.742458 5.869767 4.693285 2.360766 19 C 4.066461 4.965014 5.806625 6.574711 5.785850 20 C 4.382731 5.653199 6.826918 7.721458 6.835908 21 C 5.661160 7.009323 7.950779 8.492101 7.188904 22 H 6.126790 7.609721 8.726286 9.370526 8.084215 23 H 6.451613 7.648135 8.494141 8.931322 7.554946 24 H 5.657831 7.021755 7.696820 7.972506 6.457062 25 H 3.635326 5.118792 6.422587 7.449756 6.694803 26 H 4.765773 5.944009 7.363789 8.479622 7.774622 27 H 4.661439 5.449473 5.864806 6.217788 5.120648 28 H 3.556368 4.178875 5.161801 6.225741 5.847095 29 Br 6.232249 6.760822 7.553382 8.246026 7.479720 16 17 18 19 20 16 H 0.000000 17 H 1.749294 0.000000 18 H 1.779375 1.768137 0.000000 19 C 4.002208 3.348578 4.942130 0.000000 20 C 4.369384 4.144177 5.679483 1.495342 0.000000 21 C 4.254843 4.048699 5.574803 2.534461 1.527271 22 H 4.944748 4.995236 6.401939 3.474898 2.172014 23 H 4.841567 4.270134 5.911865 2.811085 2.167081 24 H 3.315816 3.278756 4.663262 2.796890 2.167103 25 H 4.150803 4.338984 5.643426 2.079519 1.094225 26 H 5.455910 5.148932 6.727934 2.117903 1.091888 27 H 3.439528 2.434899 4.122687 1.072013 2.250065 28 H 4.621672 3.975027 5.431761 1.072398 2.238621 29 Br 6.096706 4.925141 6.656295 2.524770 3.155911 21 22 23 24 25 21 C 0.000000 22 H 1.094020 0.000000 23 H 1.091808 1.772135 0.000000 24 H 1.092907 1.767563 1.774927 0.000000 25 H 2.161590 2.510455 3.070076 2.499764 0.000000 26 H 2.165711 2.504477 2.521989 3.072325 1.762505 27 H 2.733064 3.800340 2.833434 2.669393 2.837787 28 H 3.525559 4.377709 3.790950 3.837887 2.580386 29 Br 3.657986 4.492413 3.115353 4.271503 4.151425 26 27 28 29 26 H 0.000000 27 H 3.017071 0.000000 28 H 2.525177 1.835622 0.000000 29 Br 2.981216 2.690276 2.700165 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 -1.669481 2.418233 -0.788349 2 6 0 -2.346240 1.091312 -0.570508 3 6 0 -3.477087 0.731694 -1.295840 4 6 0 -4.122650 -0.485326 -1.085770 5 6 0 -3.619460 -1.353879 -0.118859 6 6 0 -2.491318 -1.035088 0.628857 7 6 0 -1.819673 0.206929 0.418290 8 8 0 -0.775936 0.534093 1.133623 9 6 0 -1.964967 -1.968071 1.686320 10 1 0 -0.963524 -2.336667 1.442207 11 1 0 -1.871528 -1.456210 2.648760 12 1 0 -2.622537 -2.833148 1.808698 13 1 0 -4.117921 -2.303823 0.059439 14 1 0 -5.002158 -0.750458 -1.662144 15 1 0 -3.864421 1.421376 -2.042121 16 1 0 -1.542698 2.951616 0.158066 17 1 0 -0.665160 2.301907 -1.208621 18 1 0 -2.247713 3.044827 -1.473019 19 6 0 1.184914 0.034467 0.418928 20 6 0 1.849567 0.620067 1.623650 21 6 0 2.418890 2.019372 1.399208 22 1 0 2.872624 2.406445 2.316366 23 1 0 3.182444 2.002219 0.618993 24 1 0 1.627641 2.711003 1.099179 25 1 0 1.081902 0.649111 2.402863 26 1 0 2.633313 -0.061139 1.961170 27 1 0 0.932465 0.637104 -0.430961 28 1 0 0.860176 -0.987581 0.420323 29 35 0 3.207417 -0.724217 -0.888107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8372045 0.2426874 0.2337401 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 1035.2522294726 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000753 0.000087 0.000088 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38704227 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0017 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 0.000044160 -0.000012641 -0.000060955 2 6 0.000007972 0.000000891 -0.000002985 3 6 0.000002958 0.000012996 -0.000001975 4 6 -0.000004763 0.000013442 0.000003641 5 6 0.000009806 0.000003359 0.000004046 6 6 -0.000015352 0.000012462 -0.000018568 7 6 0.000034256 -0.000170358 0.000039212 8 8 0.000083347 0.000208979 -0.000014041 9 6 -0.000001878 -0.000012725 -0.000001881 10 1 0.000001127 0.000012110 0.000012737 11 1 0.000004380 0.000011464 -0.000008178 12 1 -0.000000277 -0.000002983 -0.000000490 13 1 0.000000215 -0.000000414 -0.000000919 14 1 0.000000414 0.000000316 0.000000126 15 1 -0.000000897 0.000000764 0.000001046 16 1 -0.000017824 0.000007324 0.000005349 17 1 -0.000034592 -0.000022559 0.000058723 18 1 -0.000010797 -0.000025267 -0.000008289 19 6 -0.000034340 -0.000125471 -0.000012354 20 6 0.000095438 -0.000005182 0.000028699 21 6 0.000001313 -0.000006209 -0.000004493 22 1 0.000009907 -0.000021278 0.000002749 23 1 -0.000022612 0.000001616 -0.000001844 24 1 0.000012291 0.000019684 0.000002554 25 1 -0.000159170 -0.000053001 -0.000038545 26 1 0.000008438 0.000021088 0.000000520 27 1 0.000011735 0.000105725 0.000048610 28 1 -0.000025968 0.000008739 -0.000004797 29 35 0.000000710 0.000017130 -0.000027700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208979 RMS 0.000044356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066495 RMS 0.000018088 Search for a saddle point. Step number 24 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01003 0.00063 0.00118 0.00416 0.00743 Eigenvalues --- 0.00827 0.01003 0.01500 0.01603 0.01729 Eigenvalues --- 0.01903 0.02015 0.02165 0.02171 0.02175 Eigenvalues --- 0.02257 0.02362 0.02924 0.03273 0.03607 Eigenvalues --- 0.04049 0.04787 0.04971 0.05319 0.05547 Eigenvalues --- 0.05604 0.06727 0.06975 0.07067 0.07103 Eigenvalues --- 0.07595 0.08384 0.10466 0.11429 0.11602 Eigenvalues --- 0.12584 0.13367 0.14530 0.15940 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16360 0.18417 0.21475 Eigenvalues --- 0.22094 0.23562 0.24788 0.24942 0.28679 Eigenvalues --- 0.29665 0.30167 0.31166 0.31609 0.31707 Eigenvalues --- 0.32267 0.32740 0.34285 0.34293 0.34320 Eigenvalues --- 0.34497 0.34548 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37159 Eigenvalues --- 0.39636 0.43775 0.44979 0.46628 0.46770 Eigenvalues --- 0.59643 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.51811 -0.43834 -0.26697 0.22508 0.22100 D63 D66 D64 D65 A46 1 0.21396 -0.20056 -0.19351 -0.18943 -0.14821 RFO step: Lambda0=2.158853961D-08 Lambda=-1.71113363D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312340 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84476 -0.00000 0.00000 -0.00000 -0.00000 2.84476 R2 2.06687 0.00000 0.00000 0.00002 0.00002 2.06689 R3 2.06907 -0.00001 0.00000 -0.00003 -0.00003 2.06904 R4 2.06642 -0.00000 0.00000 -0.00001 -0.00001 2.06641 R5 2.62818 -0.00000 0.00000 -0.00001 -0.00001 2.62817 R6 2.69717 -0.00001 0.00000 -0.00001 -0.00001 2.69716 R7 2.63345 0.00000 0.00000 0.00001 0.00001 2.63346 R8 2.05505 -0.00000 0.00000 -0.00000 -0.00000 2.05505 R9 2.63378 -0.00000 0.00000 -0.00001 -0.00001 2.63377 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62761 0.00001 0.00000 0.00001 0.00001 2.62762 R12 2.05507 -0.00000 0.00000 0.00000 0.00000 2.05507 R13 2.69778 -0.00002 0.00000 -0.00001 -0.00001 2.69777 R14 2.84448 -0.00000 0.00000 0.00001 0.00001 2.84449 R15 2.46978 0.00004 0.00000 0.00001 0.00001 2.46980 R16 4.05537 -0.00002 0.00000 0.00012 0.00012 4.05549 R17 4.25745 0.00006 0.00000 -0.00052 -0.00052 4.25693 R18 4.38203 0.00000 0.00000 -0.00086 -0.00086 4.38117 R19 4.43226 -0.00000 0.00000 0.00136 0.00136 4.43362 R20 2.06866 0.00001 0.00000 0.00017 0.00017 2.06883 R21 2.06752 -0.00001 0.00000 -0.00015 -0.00015 2.06737 R22 2.06641 -0.00000 0.00000 0.00001 0.00001 2.06642 R23 4.60129 0.00001 0.00000 -0.00195 -0.00195 4.59934 R24 2.82579 -0.00001 0.00000 -0.00004 -0.00004 2.82575 R25 2.02581 0.00001 0.00000 -0.00002 -0.00002 2.02579 R26 2.02654 0.00000 0.00000 0.00004 0.00004 2.02658 R27 4.77112 0.00002 0.00000 -0.00002 -0.00002 4.77111 R28 2.88612 0.00000 0.00000 -0.00002 -0.00002 2.88610 R29 2.06778 0.00002 0.00000 0.00001 0.00001 2.06780 R30 2.06337 0.00000 0.00000 0.00001 0.00001 2.06338 R31 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 R32 2.06322 0.00000 0.00000 -0.00001 -0.00001 2.06321 R33 2.06529 -0.00000 0.00000 -0.00001 -0.00001 2.06528 A1 1.93558 0.00001 0.00000 0.00001 0.00001 1.93559 A2 1.95440 -0.00002 0.00000 -0.00014 -0.00014 1.95425 A3 1.93689 0.00000 0.00000 0.00005 0.00005 1.93694 A4 1.85212 -0.00001 0.00000 -0.00006 -0.00005 1.85206 A5 1.90037 -0.00000 0.00000 -0.00001 -0.00001 1.90037 A6 1.88135 0.00003 0.00000 0.00015 0.00015 1.88150 A7 2.11530 0.00001 0.00000 0.00005 0.00004 2.11534 A8 2.07210 -0.00001 0.00000 -0.00005 -0.00005 2.07205 A9 2.09563 0.00000 0.00000 0.00001 0.00001 2.09564 A10 2.12218 -0.00001 0.00000 -0.00002 -0.00002 2.12217 A11 2.07547 0.00000 0.00000 0.00001 0.00001 2.07547 A12 2.08553 0.00000 0.00000 0.00001 0.00001 2.08554 A13 2.07324 0.00000 0.00000 0.00001 0.00001 2.07324 A14 2.10493 -0.00000 0.00000 -0.00000 -0.00000 2.10492 A15 2.10502 -0.00000 0.00000 -0.00000 -0.00000 2.10502 A16 2.12129 0.00000 0.00000 0.00001 0.00001 2.12130 A17 2.08589 -0.00000 0.00000 -0.00001 -0.00001 2.08589 A18 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A19 2.09654 -0.00001 0.00000 -0.00001 -0.00001 2.09653 A20 2.11692 0.00000 0.00000 0.00003 0.00003 2.11695 A21 2.06958 0.00001 0.00000 -0.00001 -0.00001 2.06957 A22 2.05747 0.00001 0.00000 0.00001 0.00001 2.05748 A23 2.11613 -0.00002 0.00000 -0.00006 -0.00006 2.11607 A24 2.10921 0.00001 0.00000 0.00006 0.00006 2.10927 A25 2.08190 0.00006 0.00000 0.00086 0.00086 2.08276 A26 1.80307 0.00005 0.00000 -0.00001 -0.00001 1.80306 A27 1.80105 0.00006 0.00000 0.00159 0.00159 1.80263 A28 0.98367 0.00001 0.00000 0.00002 0.00002 0.98369 A29 1.33904 0.00001 0.00000 0.00027 0.00027 1.33931 A30 1.19095 0.00001 0.00000 -0.00028 -0.00028 1.19067 A31 0.80889 0.00000 0.00000 -0.00006 -0.00006 0.80884 A32 1.95189 0.00000 0.00000 0.00003 0.00003 1.95192 A33 1.93679 -0.00001 0.00000 -0.00024 -0.00023 1.93655 A34 1.93767 0.00000 0.00000 0.00004 0.00004 1.93771 A35 1.84997 0.00000 0.00000 0.00015 0.00015 1.85013 A36 1.88463 -0.00001 0.00000 -0.00035 -0.00035 1.88428 A37 1.89972 0.00001 0.00000 0.00037 0.00037 1.90009 A38 2.15544 0.00006 0.00000 0.00082 0.00082 2.15626 A39 1.61746 -0.00000 0.00000 -0.00030 -0.00030 1.61716 A40 2.91446 0.00000 0.00000 0.00014 0.00013 2.91459 A41 2.12144 0.00001 0.00000 0.00013 0.00013 2.12157 A42 2.10224 -0.00001 0.00000 -0.00012 -0.00012 2.10212 A43 1.75045 -0.00000 0.00000 0.00006 0.00006 1.75052 A44 2.05498 -0.00000 0.00000 -0.00003 -0.00003 2.05495 A45 1.51792 -0.00001 0.00000 -0.00042 -0.00042 1.51750 A46 1.52764 0.00000 0.00000 0.00052 0.00052 1.52816 A47 1.98898 -0.00002 0.00000 0.00007 0.00007 1.98904 A48 1.84656 0.00004 0.00000 -0.00009 -0.00009 1.84647 A49 1.90050 -0.00001 0.00000 -0.00002 -0.00002 1.90048 A50 1.91968 -0.00001 0.00000 -0.00000 -0.00000 1.91968 A51 1.92779 0.00001 0.00000 0.00000 0.00000 1.92779 A52 1.87550 -0.00002 0.00000 0.00004 0.00004 1.87554 A53 1.93432 -0.00000 0.00000 -0.00002 -0.00002 1.93429 A54 1.92978 0.00000 0.00000 0.00003 0.00003 1.92980 A55 1.92866 -0.00000 0.00000 -0.00004 -0.00004 1.92862 A56 1.89082 0.00000 0.00000 0.00008 0.00008 1.89090 A57 1.88232 0.00000 0.00000 -0.00002 -0.00002 1.88230 A58 1.89661 0.00000 0.00000 -0.00002 -0.00002 1.89659 A59 1.74770 -0.00005 0.00000 -0.00008 -0.00008 1.74762 A60 1.33097 -0.00004 0.00000 -0.00005 -0.00005 1.33092 A61 2.48500 -0.00006 0.00000 -0.00020 -0.00020 2.48480 A62 3.14211 0.00007 0.00000 0.00026 0.00026 3.14237 A63 3.34912 -0.00004 0.00000 -0.00156 -0.00156 3.34756 D1 2.22589 0.00001 0.00000 -0.00059 -0.00059 2.22530 D2 -0.89650 0.00000 0.00000 -0.00082 -0.00082 -0.89731 D3 -1.99200 -0.00002 0.00000 -0.00075 -0.00075 -1.99275 D4 1.16880 -0.00002 0.00000 -0.00097 -0.00097 1.16783 D5 0.11125 0.00000 0.00000 -0.00062 -0.00062 0.11063 D6 -3.01113 0.00000 0.00000 -0.00085 -0.00085 -3.01198 D7 -0.76009 -0.00003 0.00000 0.00105 0.00105 -0.75904 D8 1.35415 -0.00004 0.00000 0.00094 0.00094 1.35509 D9 -2.89533 -0.00004 0.00000 0.00098 0.00098 -2.89435 D10 -3.12335 0.00001 0.00000 -0.00007 -0.00007 -3.12342 D11 0.01561 0.00000 0.00000 -0.00009 -0.00009 0.01552 D12 -0.00122 0.00001 0.00000 0.00016 0.00016 -0.00106 D13 3.13774 0.00000 0.00000 0.00013 0.00013 3.13788 D14 3.11997 -0.00001 0.00000 0.00012 0.00012 3.12009 D15 0.00762 -0.00002 0.00000 -0.00007 -0.00007 0.00755 D16 -0.00263 -0.00001 0.00000 -0.00011 -0.00011 -0.00274 D17 -3.11499 -0.00002 0.00000 -0.00029 -0.00029 -3.11528 D18 0.00547 0.00000 0.00000 -0.00008 -0.00008 0.00539 D19 -3.13916 -0.00000 0.00000 -0.00018 -0.00018 -3.13935 D20 -3.13348 0.00000 0.00000 -0.00005 -0.00005 -3.13353 D21 0.00507 0.00000 0.00000 -0.00016 -0.00016 0.00492 D22 -0.00589 -0.00001 0.00000 -0.00006 -0.00006 -0.00594 D23 3.13451 -0.00000 0.00000 -0.00013 -0.00013 3.13439 D24 3.13874 -0.00000 0.00000 0.00005 0.00005 3.13879 D25 -0.00404 0.00000 0.00000 -0.00002 -0.00002 -0.00407 D26 0.00205 0.00001 0.00000 0.00010 0.00011 0.00216 D27 3.12510 0.00001 0.00000 0.00069 0.00069 3.12579 D28 -3.13835 -0.00000 0.00000 0.00018 0.00018 -3.13818 D29 -0.01530 0.00000 0.00000 0.00076 0.00076 -0.01455 D30 0.00223 0.00000 0.00000 -0.00002 -0.00002 0.00220 D31 3.11470 0.00002 0.00000 0.00016 0.00016 3.11486 D32 -3.12132 -0.00000 0.00000 -0.00059 -0.00059 -3.12191 D33 -0.00885 0.00001 0.00000 -0.00041 -0.00041 -0.00925 D34 2.03049 -0.00001 0.00000 -0.01051 -0.01051 2.01998 D35 -2.19093 -0.00001 0.00000 -0.01045 -0.01045 -2.20137 D36 -0.07577 -0.00001 0.00000 -0.01011 -0.01011 -0.08588 D37 -1.12937 -0.00001 0.00000 -0.00993 -0.00993 -1.13930 D38 0.93240 -0.00001 0.00000 -0.00988 -0.00988 0.92253 D39 3.04756 -0.00001 0.00000 -0.00954 -0.00954 3.03802 D40 -1.56667 -0.00000 0.00000 0.00055 0.00055 -1.56611 D41 -1.14645 0.00000 0.00000 0.00006 0.00006 -1.14639 D42 -1.97882 -0.00001 0.00000 -0.00005 -0.00005 -1.97886 D43 1.60503 -0.00002 0.00000 0.00036 0.00036 1.60539 D44 2.02525 -0.00001 0.00000 -0.00013 -0.00013 2.02512 D45 1.19288 -0.00003 0.00000 -0.00024 -0.00024 1.19265 D46 -3.12497 -0.00001 0.00000 -0.00195 -0.00195 -3.12693 D47 0.10075 0.00001 0.00000 0.00344 0.00344 0.10420 D48 -0.20295 0.00000 0.00000 -0.00051 -0.00051 -0.20346 D49 3.02278 0.00001 0.00000 0.00488 0.00489 3.02766 D50 0.28329 -0.00001 0.00000 0.00071 0.00071 0.28400 D51 -0.06979 -0.00000 0.00000 0.00091 0.00091 -0.06888 D52 0.76750 -0.00001 0.00000 0.00075 0.00075 0.76825 D53 1.04681 -0.00001 0.00000 0.00030 0.00030 1.04711 D54 -2.30231 0.00003 0.00000 0.00187 0.00187 -2.30045 D55 2.71622 0.00003 0.00000 0.00251 0.00251 2.71872 D56 -0.16565 0.00003 0.00000 -0.00086 -0.00086 -0.16650 D57 -0.41550 -0.00000 0.00000 -0.00453 -0.00453 -0.42002 D58 -1.74398 0.00000 0.00000 0.00092 0.00092 -1.74306 D59 0.36727 0.00001 0.00000 0.00090 0.00090 0.36817 D60 2.37854 0.00001 0.00000 0.00089 0.00089 2.37943 D61 -0.24091 0.00001 0.00000 0.00013 0.00013 -0.24078 D62 1.87034 0.00002 0.00000 0.00011 0.00011 1.87045 D63 -2.40158 0.00002 0.00000 0.00010 0.00010 -2.40148 D64 3.00511 -0.00000 0.00000 0.00033 0.00033 3.00544 D65 -1.16683 0.00000 0.00000 0.00031 0.00031 -1.16652 D66 0.84444 0.00000 0.00000 0.00030 0.00030 0.84474 D67 1.37838 0.00000 0.00000 -0.00030 -0.00030 1.37808 D68 -2.79355 0.00000 0.00000 -0.00032 -0.00032 -2.79387 D69 -0.78229 0.00000 0.00000 -0.00033 -0.00033 -0.78261 D70 -1.31175 0.00002 0.00000 0.00451 0.00451 -1.30724 D71 1.72814 0.00004 0.00000 0.00431 0.00431 1.73245 D72 -3.06097 0.00003 0.00000 0.00468 0.00468 -3.05629 D73 3.12007 -0.00000 0.00000 -0.00210 -0.00210 3.11796 D74 -1.06611 -0.00000 0.00000 -0.00200 -0.00200 -1.06812 D75 1.03444 -0.00000 0.00000 -0.00204 -0.00204 1.03241 D76 1.05009 -0.00003 0.00000 -0.00204 -0.00204 1.04805 D77 -3.13609 -0.00003 0.00000 -0.00194 -0.00194 -3.13803 D78 -1.03554 -0.00003 0.00000 -0.00197 -0.00197 -1.03751 D79 -1.01726 -0.00001 0.00000 -0.00209 -0.00209 -1.01935 D80 1.07974 -0.00001 0.00000 -0.00199 -0.00199 1.07775 D81 -3.10289 -0.00001 0.00000 -0.00202 -0.00202 -3.10491 D82 -0.35445 0.00000 0.00000 -0.00092 -0.00092 -0.35537 D83 1.80115 0.00000 0.00000 -0.00089 -0.00089 1.80026 D84 -2.38275 -0.00000 0.00000 -0.00087 -0.00087 -2.38362 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.019268 0.001800 NO RMS Displacement 0.003124 0.001200 NO Predicted change in Energy=-8.447235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014294 0.133987 0.007717 2 6 0 0.016161 0.053545 1.510947 3 6 0 1.205005 -0.047604 2.225549 4 6 0 1.215192 -0.144083 3.615736 5 6 0 -0.000462 -0.144824 4.297406 6 6 0 -1.212472 -0.044926 3.623260 7 6 0 -1.233966 0.059112 2.199618 8 8 0 -2.365816 0.123807 1.549331 9 6 0 -2.522943 -0.066526 4.363496 10 1 0 -3.063680 0.879952 4.261886 11 1 0 -3.186670 -0.837762 3.961617 12 1 0 -2.368183 -0.253690 5.429688 13 1 0 -0.006523 -0.226390 5.381824 14 1 0 2.151816 -0.220167 4.157018 15 1 0 2.146627 -0.053576 1.681548 16 1 0 -0.650149 -0.620748 -0.422611 17 1 0 -0.352556 1.101485 -0.350271 18 1 0 1.021211 -0.010940 -0.393339 19 6 0 -3.215415 2.044059 1.106123 20 6 0 -4.405194 1.439441 0.431698 21 6 0 -4.314313 1.426983 -1.092802 22 1 0 -5.197728 0.953484 -1.531273 23 1 0 -4.241686 2.444824 -1.481085 24 1 0 -3.435975 0.864538 -1.419316 25 1 0 -4.473901 0.415248 0.810711 26 1 0 -5.302844 1.969736 0.756118 27 1 0 -2.302186 2.226697 0.575233 28 1 0 -3.221600 2.220080 2.163982 29 35 0 -3.724137 4.498493 0.803835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505382 0.000000 3 C 2.523795 1.390768 0.000000 4 C 3.812778 2.430405 1.393569 0.000000 5 C 4.298765 2.793560 2.398999 1.393732 0.000000 6 C 3.822187 2.445629 2.792454 2.429700 1.390476 7 C 2.523527 1.427275 2.441442 2.836381 2.442097 8 O 2.835771 2.383322 3.638326 4.143117 3.635792 9 C 5.044857 3.820798 4.297531 3.812980 2.524561 10 H 5.303615 4.211416 4.819616 4.446898 3.230284 11 H 5.179168 4.130173 4.788015 4.469588 3.277933 12 H 5.935002 4.597392 4.803816 4.017837 2.626788 13 H 5.386217 3.881052 3.385534 2.149053 1.087498 14 H 4.680932 3.411397 2.157963 1.084453 2.158167 15 H 2.717303 2.139968 1.087485 2.148684 3.385414 16 H 1.093751 2.153436 3.283723 4.473807 4.788231 17 H 1.094891 2.167548 3.221994 4.442801 4.824744 18 H 1.093496 2.154203 2.625585 4.015973 4.802586 19 C 3.909717 3.816950 5.016800 5.542238 5.031046 20 C 4.627725 4.757506 6.074828 6.650894 6.070853 21 C 4.649712 5.236301 6.606719 7.430613 7.080554 22 H 5.495929 6.103248 7.490719 8.295897 7.886150 23 H 5.066543 5.727105 7.043988 7.903008 7.621366 24 H 3.804535 4.600152 5.971242 6.928378 6.745553 25 H 4.568129 4.558708 5.870772 6.367637 5.699332 26 H 5.674684 5.703803 6.970006 7.424988 6.717689 27 H 3.172945 3.312534 4.494037 5.218927 4.977611 28 H 4.412739 3.950117 4.974034 5.232779 4.529901 29 Br 5.801601 5.852128 6.854539 7.338751 6.901535 6 7 8 9 10 6 C 0.000000 7 C 1.427600 0.000000 8 O 2.379045 1.306960 0.000000 9 C 1.505241 2.521828 2.824968 0.000000 10 H 2.165690 2.876557 2.901159 1.094779 0.000000 11 H 2.154189 2.778862 2.723516 1.094005 1.748093 12 H 2.154630 3.437680 3.898677 1.093502 1.769922 13 H 2.140045 3.422654 4.514079 2.719360 3.438672 14 H 3.410871 3.920833 5.227557 4.681838 5.331290 15 H 3.879931 3.421915 4.517863 5.384969 5.888710 16 H 4.125148 2.771125 2.717799 5.169268 5.479209 17 H 4.224057 2.892293 2.935568 5.319251 5.354555 18 H 4.596038 3.437173 3.906927 5.932251 6.257087 19 C 3.835573 3.010297 2.146070 3.942660 3.367047 20 C 4.752145 3.884268 2.671901 4.611924 4.096709 21 C 5.833453 4.711650 3.532106 5.933867 5.525940 22 H 6.591532 5.516417 4.265936 6.553107 6.174161 23 H 6.436562 5.318419 4.253166 6.589392 6.067803 24 H 5.585576 4.312104 3.241418 5.928021 5.693408 25 H 4.331179 3.543032 2.252669 4.081743 3.757031 26 H 5.386140 4.721223 3.558479 4.988727 4.300220 27 H 3.954518 2.911726 2.318418 4.433796 3.998125 28 H 3.361002 2.936280 2.346171 3.248777 2.494410 29 Br 5.907645 5.277998 4.640978 5.912145 5.048580 11 12 13 14 15 11 H 0.000000 12 H 1.779409 0.000000 13 H 3.536114 2.362302 0.000000 14 H 5.377642 4.695871 2.481656 0.000000 15 H 5.853009 5.871295 4.284619 2.481074 0.000000 16 H 5.069761 6.110300 5.853310 5.383723 3.545578 17 H 5.512282 6.269543 5.894057 5.322997 3.421749 18 H 6.111917 6.742000 5.869852 4.693377 2.360834 19 C 4.057039 4.968971 5.808059 6.575854 5.786422 20 C 4.373875 5.656502 6.828400 7.721832 6.835026 21 C 5.652239 7.011060 7.950565 8.490262 7.185598 22 H 6.117578 7.610426 8.725344 9.367492 8.079352 23 H 6.442936 7.651848 8.495382 8.931251 7.553462 24 H 5.649285 7.021358 7.694594 7.968406 6.451646 25 H 3.627010 5.120203 6.423725 7.449943 6.693993 26 H 4.757674 5.949632 7.366895 8.481377 7.774627 27 H 4.651969 5.451826 5.864386 6.217271 5.120108 28 H 3.547268 4.184817 5.164924 6.229013 5.849796 29 Br 6.223831 6.769075 7.556663 8.248419 7.480480 16 17 18 19 20 16 H 0.000000 17 H 1.749251 0.000000 18 H 1.779373 1.768214 0.000000 19 C 4.002351 3.347460 4.941701 0.000000 20 C 4.367446 4.141203 5.677162 1.495321 0.000000 21 C 4.250701 4.043862 5.569981 2.534488 1.527258 22 H 4.938402 4.989225 6.395327 3.474878 2.171986 23 H 4.839136 4.267157 5.908642 2.812026 2.167087 24 H 3.310638 3.272075 4.656780 2.796026 2.167061 25 H 4.149151 4.336391 5.641599 2.079442 1.094232 26 H 5.454134 5.146194 6.725921 2.117873 1.091896 27 H 3.439892 2.433868 4.121907 1.072002 2.250115 28 H 4.623108 3.975442 5.433120 1.072421 2.238548 29 Br 6.095916 4.923330 6.654814 2.524762 3.155966 21 22 23 24 25 21 C 0.000000 22 H 1.094020 0.000000 23 H 1.091805 1.772182 0.000000 24 H 1.092902 1.767546 1.774905 0.000000 25 H 2.161583 2.509684 3.070086 2.500435 0.000000 26 H 2.165706 2.505190 2.521278 3.072325 1.762544 27 H 2.733229 3.800343 2.835081 2.668180 2.837806 28 H 3.525573 4.377700 3.791780 3.837118 2.580119 29 Br 3.657829 4.493472 3.115489 4.269785 4.151515 26 27 28 29 26 H 0.000000 27 H 3.017068 0.000000 28 H 2.525139 1.835617 0.000000 29 Br 2.981477 2.689844 2.700687 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 -1.667726 2.418685 -0.784978 2 6 0 -2.345780 1.092109 -0.569074 3 6 0 -3.476829 0.734497 -1.295075 4 6 0 -4.123480 -0.482257 -1.086782 5 6 0 -3.621137 -1.352627 -0.121072 6 6 0 -2.492732 -1.035933 0.627146 7 6 0 -1.820017 0.205814 0.418432 8 8 0 -0.775892 0.531007 1.134111 9 6 0 -1.966747 -1.971256 1.682730 10 1 0 -0.969811 -2.348230 1.432627 11 1 0 -1.863015 -1.458351 2.643467 12 1 0 -2.630075 -2.831114 1.810738 13 1 0 -4.120527 -2.302332 0.055912 14 1 0 -5.003234 -0.745750 -1.663535 15 1 0 -3.863464 1.425563 -2.040437 16 1 0 -1.541150 2.950931 0.162114 17 1 0 -0.663180 2.301795 -1.204513 18 1 0 -2.244875 3.046552 -1.469387 19 6 0 1.185267 0.032165 0.419529 20 6 0 1.849187 0.618163 1.624437 21 6 0 2.416722 2.018277 1.400605 22 1 0 2.868067 2.406364 2.318514 23 1 0 3.181736 2.002110 0.621805 24 1 0 1.624926 2.708533 1.098878 25 1 0 1.081434 0.645905 2.403621 26 1 0 2.633802 -0.062192 1.961681 27 1 0 0.932076 0.634654 -0.430229 28 1 0 0.861617 -0.990252 0.420773 29 35 0 3.208641 -0.722802 -0.888295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8375327 0.2426170 0.2336671 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 1035.2278566007 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000689 0.000101 0.000040 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38704347 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0017 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 0.000032907 -0.000018837 -0.000049925 2 6 0.000018280 -0.000006655 -0.000003388 3 6 0.000000202 0.000011389 -0.000004996 4 6 -0.000003518 0.000012486 0.000005937 5 6 0.000008162 -0.000011840 0.000001535 6 6 -0.000011543 0.000021345 -0.000015716 7 6 0.000014114 -0.000134330 0.000037829 8 8 0.000088058 0.000189584 -0.000000804 9 6 -0.000002883 -0.000009758 -0.000000772 10 1 -0.000003014 0.000006080 0.000003297 11 1 0.000008112 0.000002178 -0.000000005 12 1 -0.000000144 0.000006451 0.000001252 13 1 0.000000098 0.000000347 -0.000000455 14 1 0.000000233 0.000000898 0.000000084 15 1 -0.000000645 0.000000112 0.000000890 16 1 -0.000014807 0.000005982 0.000006046 17 1 -0.000024489 -0.000018874 0.000045628 18 1 -0.000009675 -0.000021243 -0.000008683 19 6 -0.000011393 -0.000105108 -0.000042736 20 6 0.000093269 -0.000003110 0.000034107 21 6 0.000002465 -0.000007731 -0.000004185 22 1 0.000006310 -0.000013336 0.000001230 23 1 -0.000016009 0.000001378 -0.000001419 24 1 0.000007903 0.000013345 0.000002107 25 1 -0.000160234 -0.000050170 -0.000041240 26 1 0.000005219 0.000013777 0.000000434 27 1 0.000002583 0.000105017 0.000045453 28 1 -0.000023122 -0.000000356 -0.000002220 29 35 -0.000006441 0.000010979 -0.000009286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189584 RMS 0.000040258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064596 RMS 0.000016637 Search for a saddle point. Step number 25 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01010 0.00057 0.00111 0.00355 0.00745 Eigenvalues --- 0.00832 0.01031 0.01499 0.01597 0.01728 Eigenvalues --- 0.01889 0.02015 0.02164 0.02171 0.02175 Eigenvalues --- 0.02259 0.02360 0.02906 0.03267 0.03602 Eigenvalues --- 0.04049 0.04788 0.04970 0.05318 0.05547 Eigenvalues --- 0.05605 0.06724 0.06965 0.07066 0.07103 Eigenvalues --- 0.07583 0.08384 0.10399 0.11424 0.11601 Eigenvalues --- 0.12568 0.13344 0.14527 0.15939 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16353 0.18401 0.21475 Eigenvalues --- 0.22094 0.23562 0.24787 0.24942 0.28676 Eigenvalues --- 0.29664 0.30167 0.31165 0.31609 0.31707 Eigenvalues --- 0.32265 0.32740 0.34285 0.34293 0.34320 Eigenvalues --- 0.34497 0.34547 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37159 Eigenvalues --- 0.39635 0.43775 0.44978 0.46628 0.46770 Eigenvalues --- 0.59634 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.51861 -0.44034 -0.26230 0.22713 0.22329 D63 D66 D64 D65 A46 1 0.21612 -0.19757 -0.19041 -0.18656 -0.14700 RFO step: Lambda0=1.961001519D-08 Lambda=-1.37085373D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320740 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84476 -0.00000 0.00000 0.00002 0.00002 2.84478 R2 2.06689 0.00000 0.00000 -0.00006 -0.00006 2.06683 R3 2.06904 -0.00000 0.00000 0.00006 0.00006 2.06910 R4 2.06641 -0.00000 0.00000 0.00000 0.00000 2.06641 R5 2.62817 -0.00000 0.00000 -0.00000 -0.00000 2.62817 R6 2.69716 0.00000 0.00000 0.00003 0.00003 2.69719 R7 2.63346 0.00000 0.00000 0.00000 0.00000 2.63347 R8 2.05505 -0.00000 0.00000 0.00000 0.00000 2.05505 R9 2.63377 -0.00000 0.00000 0.00001 0.00001 2.63378 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62762 0.00001 0.00000 -0.00001 -0.00001 2.62761 R12 2.05507 -0.00000 0.00000 0.00001 0.00001 2.05508 R13 2.69777 -0.00001 0.00000 0.00003 0.00003 2.69780 R14 2.84449 -0.00000 0.00000 0.00001 0.00001 2.84450 R15 2.46980 0.00003 0.00000 -0.00003 -0.00003 2.46977 R16 4.05549 -0.00002 0.00000 0.00026 0.00026 4.05574 R17 4.25693 0.00006 0.00000 0.00160 0.00160 4.25852 R18 4.38117 0.00000 0.00000 -0.00136 -0.00136 4.37981 R19 4.43362 -0.00001 0.00000 0.00150 0.00150 4.43513 R20 2.06883 0.00001 0.00000 0.00012 0.00012 2.06895 R21 2.06737 -0.00001 0.00000 -0.00011 -0.00011 2.06726 R22 2.06642 0.00000 0.00000 0.00001 0.00001 2.06643 R23 4.59934 0.00002 0.00000 0.00628 0.00628 4.60562 R24 2.82575 -0.00001 0.00000 -0.00002 -0.00002 2.82573 R25 2.02579 0.00001 0.00000 -0.00005 -0.00005 2.02574 R26 2.02658 0.00001 0.00000 0.00005 0.00005 2.02663 R27 4.77111 0.00001 0.00000 -0.00050 -0.00050 4.77061 R28 2.88610 0.00000 0.00000 -0.00002 -0.00002 2.88608 R29 2.06780 0.00002 0.00000 0.00003 0.00003 2.06783 R30 2.06338 0.00000 0.00000 0.00002 0.00002 2.06340 R31 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 R32 2.06321 0.00000 0.00000 0.00001 0.00001 2.06322 R33 2.06528 -0.00000 0.00000 -0.00003 -0.00003 2.06526 A1 1.93559 0.00001 0.00000 -0.00013 -0.00013 1.93546 A2 1.95425 -0.00002 0.00000 -0.00008 -0.00009 1.95417 A3 1.93694 0.00000 0.00000 0.00007 0.00007 1.93701 A4 1.85206 -0.00001 0.00000 0.00008 0.00009 1.85215 A5 1.90037 -0.00000 0.00000 0.00014 0.00014 1.90050 A6 1.88150 0.00002 0.00000 -0.00007 -0.00007 1.88142 A7 2.11534 0.00001 0.00000 0.00003 0.00003 2.11537 A8 2.07205 -0.00002 0.00000 -0.00004 -0.00004 2.07201 A9 2.09564 0.00000 0.00000 0.00001 0.00001 2.09565 A10 2.12217 -0.00000 0.00000 0.00000 -0.00000 2.12217 A11 2.07547 0.00000 0.00000 -0.00000 -0.00000 2.07547 A12 2.08554 0.00000 0.00000 0.00000 0.00000 2.08554 A13 2.07324 0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10492 -0.00000 0.00000 0.00000 0.00000 2.10492 A15 2.10502 -0.00000 0.00000 0.00000 0.00000 2.10502 A16 2.12130 0.00000 0.00000 0.00001 0.00001 2.12130 A17 2.08589 -0.00000 0.00000 -0.00001 -0.00001 2.08588 A18 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A19 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A20 2.11695 -0.00000 0.00000 0.00001 0.00001 2.11697 A21 2.06957 0.00001 0.00000 -0.00001 -0.00001 2.06956 A22 2.05748 0.00000 0.00000 -0.00002 -0.00002 2.05746 A23 2.11607 -0.00002 0.00000 -0.00004 -0.00004 2.11602 A24 2.10927 0.00001 0.00000 0.00007 0.00007 2.10933 A25 2.08276 0.00006 0.00000 0.00123 0.00123 2.08399 A26 1.80306 0.00005 0.00000 0.00015 0.00015 1.80321 A27 1.80263 0.00005 0.00000 0.00211 0.00211 1.80474 A28 0.98369 0.00001 0.00000 -0.00014 -0.00014 0.98355 A29 1.33931 0.00001 0.00000 0.00041 0.00041 1.33971 A30 1.19067 0.00001 0.00000 -0.00081 -0.00081 1.18986 A31 0.80884 0.00000 0.00000 -0.00002 -0.00002 0.80881 A32 1.95192 0.00000 0.00000 0.00002 0.00002 1.95194 A33 1.93655 -0.00001 0.00000 -0.00018 -0.00018 1.93637 A34 1.93771 0.00000 0.00000 0.00004 0.00004 1.93774 A35 1.85013 0.00000 0.00000 0.00012 0.00012 1.85025 A36 1.88428 -0.00000 0.00000 -0.00025 -0.00025 1.88403 A37 1.90009 0.00000 0.00000 0.00026 0.00026 1.90035 A38 2.15626 0.00005 0.00000 -0.00370 -0.00370 2.15256 A39 1.61716 0.00000 0.00000 -0.00028 -0.00028 1.61687 A40 2.91459 0.00001 0.00000 0.00002 0.00002 2.91461 A41 2.12157 0.00001 0.00000 0.00015 0.00015 2.12172 A42 2.10212 -0.00001 0.00000 -0.00020 -0.00020 2.10192 A43 1.75052 -0.00001 0.00000 0.00013 0.00012 1.75064 A44 2.05495 -0.00000 0.00000 -0.00000 0.00000 2.05495 A45 1.51750 -0.00001 0.00000 -0.00041 -0.00041 1.51709 A46 1.52816 0.00000 0.00000 0.00075 0.00075 1.52892 A47 1.98904 -0.00002 0.00000 -0.00004 -0.00004 1.98900 A48 1.84647 0.00004 0.00000 0.00029 0.00028 1.84676 A49 1.90048 -0.00001 0.00000 -0.00009 -0.00009 1.90038 A50 1.91968 -0.00001 0.00000 0.00002 0.00002 1.91970 A51 1.92779 0.00001 0.00000 -0.00006 -0.00006 1.92773 A52 1.87554 -0.00002 0.00000 -0.00009 -0.00009 1.87544 A53 1.93429 -0.00000 0.00000 0.00002 0.00002 1.93431 A54 1.92980 0.00000 0.00000 -0.00000 -0.00000 1.92980 A55 1.92862 -0.00000 0.00000 -0.00006 -0.00006 1.92857 A56 1.89090 0.00000 0.00000 0.00002 0.00002 1.89092 A57 1.88230 0.00000 0.00000 0.00003 0.00003 1.88232 A58 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A59 1.74762 -0.00005 0.00000 -0.00112 -0.00112 1.74650 A60 1.33092 -0.00004 0.00000 0.00074 0.00074 1.33166 A61 2.48480 -0.00006 0.00000 0.00102 0.00101 2.48581 A62 3.14237 0.00006 0.00000 0.00056 0.00056 3.14293 A63 3.34756 -0.00003 0.00000 -0.00129 -0.00129 3.34627 D1 2.22530 0.00000 0.00000 0.00450 0.00451 2.22980 D2 -0.89731 0.00000 0.00000 0.00420 0.00420 -0.89311 D3 -1.99275 -0.00001 0.00000 0.00447 0.00448 -1.98827 D4 1.16783 -0.00002 0.00000 0.00417 0.00417 1.17200 D5 0.11063 0.00000 0.00000 0.00437 0.00437 0.11500 D6 -3.01198 0.00000 0.00000 0.00407 0.00407 -3.00791 D7 -0.75904 -0.00003 0.00000 -0.00510 -0.00510 -0.76413 D8 1.35509 -0.00003 0.00000 -0.00525 -0.00525 1.34985 D9 -2.89435 -0.00003 0.00000 -0.00508 -0.00508 -2.89943 D10 -3.12342 0.00001 0.00000 -0.00029 -0.00029 -3.12370 D11 0.01552 0.00000 0.00000 -0.00031 -0.00032 0.01521 D12 -0.00106 0.00001 0.00000 0.00002 0.00002 -0.00104 D13 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13787 D14 3.12009 -0.00001 0.00000 0.00024 0.00025 3.12034 D15 0.00755 -0.00002 0.00000 0.00016 0.00016 0.00771 D16 -0.00274 -0.00001 0.00000 -0.00006 -0.00006 -0.00280 D17 -3.11528 -0.00002 0.00000 -0.00014 -0.00014 -3.11542 D18 0.00539 0.00000 0.00000 0.00004 0.00004 0.00543 D19 -3.13935 -0.00000 0.00000 -0.00012 -0.00012 -3.13947 D20 -3.13353 0.00000 0.00000 0.00007 0.00007 -3.13347 D21 0.00492 0.00000 0.00000 -0.00010 -0.00010 0.00482 D22 -0.00594 -0.00001 0.00000 -0.00006 -0.00006 -0.00601 D23 3.13439 -0.00000 0.00000 -0.00013 -0.00013 3.13426 D24 3.13879 -0.00000 0.00000 0.00010 0.00010 3.13889 D25 -0.00407 0.00000 0.00000 0.00003 0.00003 -0.00403 D26 0.00216 0.00000 0.00000 0.00003 0.00003 0.00219 D27 3.12579 0.00001 0.00000 0.00043 0.00043 3.12622 D28 -3.13818 -0.00000 0.00000 0.00009 0.00009 -3.13808 D29 -0.01455 0.00000 0.00000 0.00050 0.00050 -0.01405 D30 0.00220 0.00000 0.00000 0.00003 0.00003 0.00224 D31 3.11486 0.00001 0.00000 0.00012 0.00012 3.11497 D32 -3.12191 -0.00000 0.00000 -0.00036 -0.00036 -3.12227 D33 -0.00925 0.00001 0.00000 -0.00028 -0.00028 -0.00953 D34 2.01998 -0.00000 0.00000 -0.00720 -0.00720 2.01278 D35 -2.20137 0.00000 0.00000 -0.00716 -0.00716 -2.20853 D36 -0.08588 0.00000 0.00000 -0.00692 -0.00692 -0.09280 D37 -1.13930 0.00000 0.00000 -0.00680 -0.00680 -1.14610 D38 0.92253 0.00000 0.00000 -0.00676 -0.00676 0.91577 D39 3.03802 0.00000 0.00000 -0.00653 -0.00653 3.03149 D40 -1.56611 -0.00001 0.00000 -0.00009 -0.00009 -1.56620 D41 -1.14639 -0.00001 0.00000 -0.00064 -0.00064 -1.14703 D42 -1.97886 -0.00002 0.00000 -0.00086 -0.00085 -1.97972 D43 1.60539 -0.00002 0.00000 -0.00017 -0.00017 1.60522 D44 2.02512 -0.00002 0.00000 -0.00073 -0.00073 2.02439 D45 1.19265 -0.00003 0.00000 -0.00094 -0.00094 1.19171 D46 -3.12693 -0.00000 0.00000 -0.00237 -0.00237 -3.12929 D47 0.10420 -0.00000 0.00000 0.00439 0.00439 0.10859 D48 -0.20346 0.00000 0.00000 -0.00139 -0.00139 -0.20485 D49 3.02766 0.00000 0.00000 0.00537 0.00537 3.03303 D50 0.28400 -0.00001 0.00000 0.00191 0.00191 0.28591 D51 -0.06888 -0.00001 0.00000 0.00240 0.00240 -0.06648 D52 0.76825 -0.00001 0.00000 0.00221 0.00221 0.77046 D53 1.04711 -0.00000 0.00000 -0.00096 -0.00097 1.04615 D54 -2.30045 0.00003 0.00000 0.00033 0.00032 -2.30012 D55 2.71872 0.00003 0.00000 0.00182 0.00182 2.72054 D56 -0.16650 0.00002 0.00000 0.00400 0.00400 -0.16250 D57 -0.42002 -0.00000 0.00000 0.00105 0.00105 -0.41898 D58 -1.74306 0.00000 0.00000 0.00255 0.00255 -1.74051 D59 0.36817 0.00001 0.00000 0.00274 0.00274 0.37091 D60 2.37943 0.00000 0.00000 0.00273 0.00273 2.38216 D61 -0.24078 0.00001 0.00000 0.00139 0.00139 -0.23939 D62 1.87045 0.00002 0.00000 0.00158 0.00158 1.87203 D63 -2.40148 0.00002 0.00000 0.00157 0.00157 -2.39991 D64 3.00544 -0.00000 0.00000 0.00193 0.00193 3.00737 D65 -1.16652 0.00000 0.00000 0.00212 0.00212 -1.16440 D66 0.84474 0.00000 0.00000 0.00211 0.00211 0.84685 D67 1.37808 0.00000 0.00000 0.00101 0.00101 1.37909 D68 -2.79387 0.00001 0.00000 0.00120 0.00120 -2.79268 D69 -0.78261 0.00000 0.00000 0.00119 0.00119 -0.78142 D70 -1.30724 0.00002 0.00000 0.00395 0.00395 -1.30329 D71 1.73245 0.00003 0.00000 0.00341 0.00341 1.73586 D72 -3.05629 0.00003 0.00000 0.00405 0.00405 -3.05224 D73 3.11796 0.00001 0.00000 -0.00157 -0.00157 3.11639 D74 -1.06812 0.00000 0.00000 -0.00154 -0.00154 -1.06966 D75 1.03241 0.00000 0.00000 -0.00158 -0.00158 1.03082 D76 1.04805 -0.00003 0.00000 -0.00192 -0.00192 1.04613 D77 -3.13803 -0.00003 0.00000 -0.00189 -0.00189 -3.13992 D78 -1.03751 -0.00003 0.00000 -0.00193 -0.00193 -1.03944 D79 -1.01935 -0.00001 0.00000 -0.00177 -0.00177 -1.02112 D80 1.07775 -0.00001 0.00000 -0.00174 -0.00174 1.07601 D81 -3.10491 -0.00001 0.00000 -0.00178 -0.00178 -3.10669 D82 -0.35537 0.00000 0.00000 -0.00245 -0.00245 -0.35782 D83 1.80026 0.00000 0.00000 -0.00231 -0.00231 1.79795 D84 -2.38362 -0.00000 0.00000 -0.00244 -0.00243 -2.38606 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.014542 0.001800 NO RMS Displacement 0.003210 0.001200 NO Predicted change in Energy=-6.753960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012498 0.135134 0.007491 2 6 0 0.015300 0.053803 1.510682 3 6 0 1.204549 -0.048070 2.224504 4 6 0 1.215566 -0.145027 3.614653 5 6 0 0.000331 -0.145558 4.297076 6 6 0 -1.212061 -0.044914 3.623732 7 6 0 -1.234414 0.059666 2.200128 8 8 0 -2.366591 0.125200 1.550523 9 6 0 -2.522069 -0.065738 4.364818 10 1 0 -3.058999 0.883640 4.269581 11 1 0 -3.189095 -0.831714 3.958518 12 1 0 -2.367320 -0.259967 5.429752 13 1 0 -0.005086 -0.227615 5.381463 14 1 0 2.152492 -0.221790 4.155318 15 1 0 2.145828 -0.054259 1.679910 16 1 0 -0.655917 -0.616206 -0.422550 17 1 0 -0.350113 1.104618 -0.349533 18 1 0 1.018360 -0.014202 -0.394598 19 6 0 -3.217681 2.044999 1.107564 20 6 0 -4.405562 1.439242 0.430839 21 6 0 -4.310639 1.424819 -1.093387 22 1 0 -5.192044 0.949137 -1.533539 23 1 0 -4.238768 2.442249 -1.482900 24 1 0 -3.430436 0.863490 -1.416735 25 1 0 -4.475415 0.415536 0.811004 26 1 0 -5.304097 1.969961 0.752132 27 1 0 -2.303473 2.228340 0.578655 28 1 0 -3.226191 2.220711 2.165484 29 35 0 -3.727050 4.498752 0.803063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505393 0.000000 3 C 2.523826 1.390766 0.000000 4 C 3.812805 2.430404 1.393570 0.000000 5 C 4.298776 2.793557 2.399000 1.393735 0.000000 6 C 3.822193 2.445637 2.792463 2.429707 1.390473 7 C 2.523518 1.427290 2.441463 2.836404 2.442110 8 O 2.835685 2.383294 3.638311 4.143128 3.635819 9 C 5.044866 3.820814 4.297549 3.812997 2.524571 10 H 5.306577 4.213249 4.819571 4.445109 3.227926 11 H 5.176447 4.128461 4.788006 4.471110 3.279919 12 H 5.934690 4.597220 4.803827 4.018067 2.627130 13 H 5.386230 3.881051 3.385535 2.149054 1.087501 14 H 4.680966 3.411398 2.157966 1.084454 2.158172 15 H 2.717343 2.139968 1.087487 2.148687 3.385417 16 H 1.093720 2.153330 3.284966 4.474759 4.788219 17 H 1.094921 2.167520 3.220455 4.441592 4.824596 18 H 1.093497 2.154263 2.625930 4.016230 4.802650 19 C 3.910473 3.818316 5.018427 5.543951 5.032607 20 C 4.625924 4.757051 6.074757 6.651591 6.072172 21 C 4.643784 5.232076 6.602658 7.427584 7.078675 22 H 5.488590 6.097978 7.485566 8.292077 7.883856 23 H 5.061354 5.723924 7.041039 7.901190 7.620684 24 H 3.796408 4.593306 5.964280 6.922233 6.740621 25 H 4.567890 4.559268 5.871533 6.368826 5.700862 26 H 5.673381 5.704651 6.971570 7.427867 6.721533 27 H 3.173557 3.312703 4.494116 5.218601 4.976903 28 H 4.415390 3.953672 4.978183 5.236985 4.533581 29 Br 5.801578 5.853502 6.856730 7.341606 6.904427 6 7 8 9 10 6 C 0.000000 7 C 1.427615 0.000000 8 O 2.379091 1.306945 0.000000 9 C 1.505245 2.521836 2.825046 0.000000 10 H 2.165759 2.879353 2.906533 1.094844 0.000000 11 H 2.154020 2.776196 2.718572 1.093948 1.748177 12 H 2.154664 3.437456 3.898303 1.093507 1.769817 13 H 2.140043 3.422670 4.514121 2.719370 3.434756 14 H 3.410877 3.920857 5.227568 4.681855 5.328665 15 H 3.879942 3.421936 4.517839 5.384990 5.888656 16 H 4.124084 2.769459 2.714610 5.167633 5.480915 17 H 4.225070 2.893905 2.938649 5.320924 5.359395 18 H 4.595944 3.437013 3.906510 5.932060 6.259836 19 C 3.836842 3.011410 2.146205 3.943195 3.372282 20 C 4.753498 3.884558 2.671667 4.613968 4.105833 21 C 5.832025 4.708932 3.529673 5.934033 5.533616 22 H 6.589829 5.513099 4.263038 6.553575 6.183072 23 H 6.436197 5.316723 4.251520 6.590361 6.075538 24 H 5.581460 4.307011 3.237508 5.925786 5.698470 25 H 4.332775 3.544065 2.253513 4.083721 3.766578 26 H 5.389858 4.723159 3.559426 4.993521 4.311961 27 H 3.953652 2.911222 2.317695 4.432337 4.000247 28 H 3.363966 2.939131 2.346967 3.249724 2.498587 29 Br 5.909844 5.279253 4.640852 5.913768 5.052928 11 12 13 14 15 11 H 0.000000 12 H 1.779533 0.000000 13 H 3.539438 2.362948 0.000000 14 H 5.379897 4.696205 2.481655 0.000000 15 H 5.853024 5.871297 4.284622 2.481080 0.000000 16 H 5.065293 6.107802 5.853303 5.385128 3.547660 17 H 5.510762 6.271471 5.893913 5.321285 3.419263 18 H 6.109060 6.741386 5.869913 4.693729 2.361435 19 C 4.050214 4.971649 5.809626 6.577682 5.788065 20 C 4.368243 5.659582 6.830174 7.722619 6.834576 21 C 5.645489 7.011871 7.949340 8.487184 7.180864 22 H 6.111131 7.611072 8.723906 9.363566 8.073253 23 H 6.436589 7.654348 8.495394 8.929435 7.549767 24 H 5.641392 7.019028 7.690190 7.962078 6.444081 25 H 3.621753 5.121836 6.425464 7.451159 6.694517 26 H 4.754316 5.956288 7.371537 8.484466 7.775578 27 H 4.644538 5.452421 5.863554 6.217016 5.120479 28 H 3.540288 4.188898 5.168398 6.233417 5.854046 29 Br 6.217730 6.774993 7.559981 8.251675 7.482611 16 17 18 19 20 16 H 0.000000 17 H 1.749309 0.000000 18 H 1.779436 1.768193 0.000000 19 C 3.998237 3.351179 4.943768 0.000000 20 C 4.360388 4.143383 5.675630 1.495312 0.000000 21 C 4.239434 4.042476 5.563930 2.534436 1.527247 22 H 4.925550 4.987017 6.387043 3.474831 2.171990 23 H 4.828593 4.265608 5.903892 2.812638 2.167081 24 H 3.297857 3.268861 4.648321 2.795230 2.167000 25 H 4.144238 4.340483 5.640896 2.079661 1.094248 26 H 5.447358 5.148246 6.724979 2.117803 1.091904 27 H 3.436320 2.437192 4.124415 1.071977 2.250178 28 H 4.620858 3.980302 5.437377 1.072446 2.238437 29 Br 6.090713 4.924665 6.657331 2.524496 3.155872 21 22 23 24 25 21 C 0.000000 22 H 1.094021 0.000000 23 H 1.091810 1.772197 0.000000 24 H 1.092887 1.767552 1.774896 0.000000 25 H 2.161598 2.509017 3.070107 2.501092 0.000000 26 H 2.165659 2.505779 2.520585 3.072273 1.762502 27 H 2.733146 3.800206 2.835689 2.667291 2.838587 28 H 3.525580 4.377699 3.792769 3.836151 2.579502 29 Br 3.658711 4.495074 3.117160 4.269732 4.151237 26 27 28 29 26 H 0.000000 27 H 3.016719 0.000000 28 H 2.525496 1.835618 0.000000 29 Br 2.980681 2.689182 2.701208 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 -1.666614 2.418983 -0.781998 2 6 0 -2.345738 1.092684 -0.567690 3 6 0 -3.477228 0.736925 -1.293912 4 6 0 -4.124626 -0.479717 -1.087285 5 6 0 -3.622609 -1.351865 -0.123006 6 6 0 -2.493770 -1.037075 0.625355 7 6 0 -1.820249 0.204533 0.418315 8 8 0 -0.775619 0.527941 1.134040 9 6 0 -1.967807 -1.974570 1.679028 10 1 0 -0.974133 -2.357236 1.424349 11 1 0 -1.856688 -1.461462 2.638766 12 1 0 -2.635064 -2.830833 1.810700 13 1 0 -4.122653 -2.301455 0.052757 14 1 0 -5.004785 -0.741703 -1.664109 15 1 0 -3.863630 1.429392 -2.038096 16 1 0 -1.535368 2.947755 0.166369 17 1 0 -0.663970 2.301917 -1.206089 18 1 0 -2.245556 3.049984 -1.461997 19 6 0 1.186080 0.029670 0.420136 20 6 0 1.849069 0.617190 1.624804 21 6 0 2.412528 2.018936 1.400959 22 1 0 2.861931 2.408727 2.319099 23 1 0 3.178218 2.004830 0.622776 24 1 0 1.618861 2.706621 1.098330 25 1 0 1.081951 0.642514 2.404719 26 1 0 2.635890 -0.061041 1.961211 27 1 0 0.931781 0.631298 -0.429870 28 1 0 0.863765 -0.993194 0.422123 29 35 0 3.210291 -0.721538 -0.888046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8378813 0.2425477 0.2335620 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 1035.1935597688 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000568 0.000095 -0.000044 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38704441 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 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 0.000027607 -0.000021024 -0.000041039 2 6 0.000024674 -0.000011991 -0.000002728 3 6 -0.000002279 0.000009156 -0.000007455 4 6 -0.000003607 0.000008965 0.000007741 5 6 0.000008353 -0.000018840 -0.000000204 6 6 -0.000009979 0.000025926 -0.000015247 7 6 0.000002727 -0.000096395 0.000034762 8 8 0.000069364 0.000150901 0.000015975 9 6 -0.000002513 -0.000005376 -0.000000506 10 1 -0.000005031 0.000001029 -0.000003701 11 1 0.000008580 -0.000004978 0.000005916 12 1 0.000000129 0.000011653 0.000001940 13 1 0.000000080 0.000000838 -0.000000343 14 1 0.000000087 0.000000854 0.000000146 15 1 -0.000000353 -0.000000567 0.000000876 16 1 -0.000008917 0.000003560 0.000005658 17 1 -0.000027872 -0.000019920 0.000037185 18 1 -0.000007527 -0.000014023 -0.000007009 19 6 0.000011147 -0.000088144 -0.000068622 20 6 0.000071711 0.000000306 0.000031653 21 6 0.000002833 -0.000006791 -0.000002443 22 1 0.000003502 -0.000006938 0.000000711 23 1 -0.000009943 0.000001286 -0.000001443 24 1 0.000004296 0.000007833 0.000001430 25 1 -0.000128994 -0.000041392 -0.000039078 26 1 0.000002665 0.000006219 0.000001824 27 1 0.000001069 0.000103579 0.000037152 28 1 -0.000017991 -0.000002811 -0.000000774 29 35 -0.000013817 0.000007087 0.000007622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150901 RMS 0.000033695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056760 RMS 0.000014427 Search for a saddle point. Step number 26 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01022 0.00062 0.00111 0.00303 0.00747 Eigenvalues --- 0.00833 0.01003 0.01499 0.01594 0.01726 Eigenvalues --- 0.01878 0.02014 0.02164 0.02171 0.02175 Eigenvalues --- 0.02261 0.02358 0.02889 0.03263 0.03600 Eigenvalues --- 0.04050 0.04788 0.04967 0.05317 0.05547 Eigenvalues --- 0.05605 0.06720 0.06957 0.07066 0.07103 Eigenvalues --- 0.07567 0.08383 0.10331 0.11417 0.11599 Eigenvalues --- 0.12534 0.13325 0.14517 0.15939 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16339 0.18381 0.21474 Eigenvalues --- 0.22094 0.23562 0.24786 0.24942 0.28671 Eigenvalues --- 0.29663 0.30167 0.31164 0.31608 0.31707 Eigenvalues --- 0.32261 0.32739 0.34285 0.34292 0.34320 Eigenvalues --- 0.34497 0.34547 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37158 Eigenvalues --- 0.39635 0.43775 0.44978 0.46627 0.46769 Eigenvalues --- 0.59623 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52053 -0.44201 -0.25950 0.23150 0.22711 D63 D66 D64 D65 A46 1 0.22029 -0.19404 -0.18722 -0.18282 -0.14641 RFO step: Lambda0=1.228413351D-08 Lambda=-8.23180365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00223509 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84478 -0.00000 0.00000 0.00001 0.00001 2.84479 R2 2.06683 0.00000 0.00000 -0.00005 -0.00005 2.06678 R3 2.06910 0.00000 0.00000 0.00008 0.00008 2.06918 R4 2.06641 -0.00000 0.00000 0.00001 0.00001 2.06642 R5 2.62817 -0.00001 0.00000 -0.00001 -0.00001 2.62816 R6 2.69719 0.00001 0.00000 0.00005 0.00005 2.69724 R7 2.63347 0.00001 0.00000 0.00001 0.00001 2.63347 R8 2.05505 -0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.63378 -0.00000 0.00000 0.00002 0.00002 2.63379 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62761 0.00001 0.00000 -0.00000 -0.00000 2.62761 R12 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 R13 2.69780 -0.00001 0.00000 0.00002 0.00002 2.69782 R14 2.84450 0.00000 0.00000 -0.00000 -0.00000 2.84450 R15 2.46977 0.00002 0.00000 -0.00005 -0.00005 2.46972 R16 4.05574 -0.00001 0.00000 0.00015 0.00015 4.05589 R17 4.25852 0.00005 0.00000 0.00241 0.00241 4.26093 R18 4.37981 0.00001 0.00000 -0.00128 -0.00128 4.37853 R19 4.43513 -0.00001 0.00000 0.00102 0.00102 4.43615 R20 2.06895 0.00000 0.00000 0.00002 0.00002 2.06897 R21 2.06726 -0.00000 0.00000 -0.00001 -0.00001 2.06725 R22 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 R23 4.60562 0.00001 0.00000 0.00727 0.00727 4.61289 R24 2.82573 -0.00000 0.00000 -0.00001 -0.00001 2.82572 R25 2.02574 0.00001 0.00000 -0.00005 -0.00005 2.02569 R26 2.02663 0.00000 0.00000 0.00003 0.00003 2.02666 R27 4.77061 0.00001 0.00000 -0.00056 -0.00056 4.77005 R28 2.88608 0.00000 0.00000 -0.00001 -0.00001 2.88607 R29 2.06783 0.00001 0.00000 0.00003 0.00003 2.06786 R30 2.06340 0.00000 0.00000 0.00001 0.00001 2.06341 R31 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 R32 2.06322 0.00000 0.00000 0.00002 0.00002 2.06324 R33 2.06526 -0.00000 0.00000 -0.00003 -0.00003 2.06523 A1 1.93546 0.00001 0.00000 -0.00011 -0.00011 1.93536 A2 1.95417 -0.00002 0.00000 -0.00010 -0.00011 1.95406 A3 1.93701 0.00000 0.00000 0.00008 0.00008 1.93709 A4 1.85215 -0.00001 0.00000 0.00014 0.00014 1.85229 A5 1.90050 -0.00000 0.00000 0.00011 0.00011 1.90062 A6 1.88142 0.00002 0.00000 -0.00011 -0.00011 1.88131 A7 2.11537 0.00001 0.00000 0.00006 0.00006 2.11544 A8 2.07201 -0.00002 0.00000 -0.00008 -0.00008 2.07193 A9 2.09565 0.00000 0.00000 0.00002 0.00002 2.09567 A10 2.12217 -0.00000 0.00000 -0.00000 -0.00000 2.12216 A11 2.07547 0.00000 0.00000 0.00000 0.00000 2.07548 A12 2.08554 0.00000 0.00000 0.00000 0.00000 2.08554 A13 2.07324 0.00000 0.00000 -0.00001 -0.00001 2.07323 A14 2.10492 -0.00000 0.00000 0.00000 0.00000 2.10493 A15 2.10502 -0.00000 0.00000 0.00000 0.00000 2.10502 A16 2.12130 0.00000 0.00000 0.00002 0.00002 2.12132 A17 2.08588 -0.00000 0.00000 -0.00001 -0.00001 2.08587 A18 2.07600 -0.00000 0.00000 -0.00001 -0.00001 2.07600 A19 2.09653 -0.00000 0.00000 0.00000 0.00000 2.09653 A20 2.11697 -0.00000 0.00000 0.00001 0.00001 2.11697 A21 2.06956 0.00001 0.00000 -0.00001 -0.00001 2.06955 A22 2.05746 0.00000 0.00000 -0.00003 -0.00003 2.05743 A23 2.11602 -0.00001 0.00000 -0.00006 -0.00006 2.11597 A24 2.10933 0.00001 0.00000 0.00008 0.00008 2.10942 A25 2.08399 0.00004 0.00000 0.00137 0.00138 2.08537 A26 1.80321 0.00004 0.00000 0.00066 0.00066 1.80388 A27 1.80474 0.00004 0.00000 0.00185 0.00186 1.80660 A28 0.98355 0.00001 0.00000 -0.00018 -0.00018 0.98337 A29 1.33971 0.00001 0.00000 0.00036 0.00036 1.34007 A30 1.18986 0.00001 0.00000 -0.00082 -0.00082 1.18904 A31 0.80881 0.00000 0.00000 0.00002 0.00002 0.80883 A32 1.95194 0.00000 0.00000 -0.00000 -0.00000 1.95194 A33 1.93637 -0.00000 0.00000 -0.00004 -0.00004 1.93634 A34 1.93774 0.00000 0.00000 0.00001 0.00001 1.93776 A35 1.85025 0.00000 0.00000 0.00003 0.00003 1.85027 A36 1.88403 -0.00000 0.00000 -0.00004 -0.00004 1.88399 A37 1.90035 0.00000 0.00000 0.00004 0.00004 1.90039 A38 2.15256 0.00005 0.00000 -0.00341 -0.00341 2.14915 A39 1.61687 -0.00000 0.00000 -0.00015 -0.00015 1.61673 A40 2.91461 0.00001 0.00000 -0.00008 -0.00008 2.91453 A41 2.12172 0.00000 0.00000 0.00012 0.00012 2.12184 A42 2.10192 -0.00000 0.00000 -0.00018 -0.00018 2.10174 A43 1.75064 -0.00001 0.00000 0.00012 0.00012 1.75076 A44 2.05495 -0.00000 0.00000 0.00001 0.00001 2.05496 A45 1.51709 -0.00001 0.00000 -0.00021 -0.00021 1.51689 A46 1.52892 0.00000 0.00000 0.00053 0.00053 1.52945 A47 1.98900 -0.00002 0.00000 -0.00010 -0.00010 1.98890 A48 1.84676 0.00003 0.00000 0.00045 0.00044 1.84720 A49 1.90038 -0.00000 0.00000 -0.00011 -0.00011 1.90027 A50 1.91970 -0.00001 0.00000 0.00002 0.00002 1.91972 A51 1.92773 0.00001 0.00000 -0.00008 -0.00008 1.92766 A52 1.87544 -0.00001 0.00000 -0.00016 -0.00016 1.87528 A53 1.93431 -0.00000 0.00000 0.00003 0.00003 1.93435 A54 1.92980 0.00000 0.00000 -0.00002 -0.00002 1.92978 A55 1.92857 -0.00000 0.00000 -0.00005 -0.00005 1.92852 A56 1.89092 -0.00000 0.00000 -0.00003 -0.00003 1.89089 A57 1.88232 0.00000 0.00000 0.00005 0.00005 1.88237 A58 1.89659 0.00000 0.00000 0.00002 0.00002 1.89661 A59 1.74650 -0.00004 0.00000 -0.00142 -0.00142 1.74509 A60 1.33166 -0.00004 0.00000 0.00038 0.00037 1.33203 A61 2.48581 -0.00006 0.00000 0.00082 0.00081 2.48662 A62 3.14293 0.00005 0.00000 0.00102 0.00102 3.14395 A63 3.34627 -0.00003 0.00000 -0.00049 -0.00049 3.34577 D1 2.22980 0.00000 0.00000 0.00393 0.00394 2.23374 D2 -0.89311 0.00000 0.00000 0.00377 0.00377 -0.88934 D3 -1.98827 -0.00001 0.00000 0.00397 0.00397 -1.98430 D4 1.17200 -0.00001 0.00000 0.00381 0.00381 1.17581 D5 0.11500 -0.00000 0.00000 0.00381 0.00381 0.11881 D6 -3.00791 -0.00000 0.00000 0.00365 0.00365 -3.00427 D7 -0.76413 -0.00002 0.00000 -0.00522 -0.00522 -0.76935 D8 1.34985 -0.00003 0.00000 -0.00533 -0.00532 1.34452 D9 -2.89943 -0.00002 0.00000 -0.00518 -0.00518 -2.90461 D10 -3.12370 0.00000 0.00000 -0.00024 -0.00025 -3.12395 D11 0.01521 0.00000 0.00000 -0.00025 -0.00025 0.01496 D12 -0.00104 0.00000 0.00000 -0.00008 -0.00008 -0.00112 D13 3.13787 0.00000 0.00000 -0.00008 -0.00008 3.13779 D14 3.12034 -0.00001 0.00000 0.00022 0.00022 3.12056 D15 0.00771 -0.00002 0.00000 0.00026 0.00026 0.00798 D16 -0.00280 -0.00001 0.00000 0.00006 0.00006 -0.00273 D17 -3.11542 -0.00002 0.00000 0.00010 0.00010 -3.11532 D18 0.00543 0.00000 0.00000 0.00004 0.00004 0.00547 D19 -3.13947 -0.00000 0.00000 -0.00002 -0.00002 -3.13949 D20 -3.13347 0.00000 0.00000 0.00005 0.00005 -3.13342 D21 0.00482 0.00000 0.00000 -0.00002 -0.00002 0.00480 D22 -0.00601 -0.00001 0.00000 0.00001 0.00001 -0.00600 D23 3.13426 -0.00000 0.00000 -0.00003 -0.00003 3.13423 D24 3.13889 -0.00000 0.00000 0.00007 0.00007 3.13896 D25 -0.00403 0.00000 0.00000 0.00004 0.00004 -0.00400 D26 0.00219 0.00000 0.00000 -0.00002 -0.00002 0.00216 D27 3.12622 0.00001 0.00000 0.00002 0.00002 3.12624 D28 -3.13808 -0.00000 0.00000 0.00001 0.00001 -3.13807 D29 -0.01405 0.00000 0.00000 0.00006 0.00006 -0.01399 D30 0.00224 0.00000 0.00000 -0.00001 -0.00001 0.00222 D31 3.11497 0.00001 0.00000 -0.00005 -0.00005 3.11492 D32 -3.12227 0.00000 0.00000 -0.00006 -0.00006 -3.12233 D33 -0.00953 0.00001 0.00000 -0.00010 -0.00010 -0.00963 D34 2.01278 0.00001 0.00000 -0.00082 -0.00082 2.01197 D35 -2.20853 0.00001 0.00000 -0.00081 -0.00081 -2.20934 D36 -0.09280 0.00001 0.00000 -0.00078 -0.00077 -0.09358 D37 -1.14610 0.00001 0.00000 -0.00077 -0.00077 -1.14687 D38 0.91577 0.00001 0.00000 -0.00076 -0.00076 0.91501 D39 3.03149 0.00001 0.00000 -0.00073 -0.00073 3.03077 D40 -1.56620 -0.00001 0.00000 -0.00058 -0.00058 -1.56677 D41 -1.14703 -0.00001 0.00000 -0.00081 -0.00081 -1.14784 D42 -1.97972 -0.00002 0.00000 -0.00109 -0.00109 -1.98080 D43 1.60522 -0.00002 0.00000 -0.00053 -0.00053 1.60469 D44 2.02439 -0.00002 0.00000 -0.00077 -0.00077 2.02362 D45 1.19171 -0.00003 0.00000 -0.00105 -0.00105 1.19066 D46 -3.12929 -0.00000 0.00000 -0.00136 -0.00136 -3.13065 D47 0.10859 -0.00001 0.00000 0.00351 0.00351 0.11210 D48 -0.20485 0.00000 0.00000 -0.00142 -0.00142 -0.20627 D49 3.03303 -0.00001 0.00000 0.00345 0.00345 3.03648 D50 0.28591 -0.00001 0.00000 0.00193 0.00193 0.28784 D51 -0.06648 -0.00001 0.00000 0.00242 0.00242 -0.06406 D52 0.77046 -0.00001 0.00000 0.00228 0.00228 0.77274 D53 1.04615 0.00000 0.00000 -0.00113 -0.00113 1.04501 D54 -2.30012 0.00003 0.00000 -0.00064 -0.00064 -2.30076 D55 2.72054 0.00002 0.00000 0.00083 0.00083 2.72137 D56 -0.16250 0.00002 0.00000 0.00431 0.00430 -0.15820 D57 -0.41898 -0.00000 0.00000 0.00291 0.00291 -0.41607 D58 -1.74051 -0.00000 0.00000 0.00260 0.00260 -1.73791 D59 0.37091 0.00000 0.00000 0.00287 0.00287 0.37378 D60 2.38216 0.00000 0.00000 0.00286 0.00286 2.38502 D61 -0.23939 0.00001 0.00000 0.00163 0.00163 -0.23776 D62 1.87203 0.00002 0.00000 0.00190 0.00190 1.87393 D63 -2.39991 0.00001 0.00000 0.00189 0.00189 -2.39802 D64 3.00737 -0.00000 0.00000 0.00214 0.00214 3.00951 D65 -1.16440 0.00000 0.00000 0.00242 0.00242 -1.16198 D66 0.84685 0.00000 0.00000 0.00240 0.00240 0.84926 D67 1.37909 0.00000 0.00000 0.00148 0.00148 1.38057 D68 -2.79268 0.00001 0.00000 0.00176 0.00176 -2.79092 D69 -0.78142 0.00000 0.00000 0.00174 0.00174 -0.77968 D70 -1.30329 0.00001 0.00000 0.00207 0.00207 -1.30122 D71 1.73586 0.00003 0.00000 0.00156 0.00156 1.73742 D72 -3.05224 0.00003 0.00000 0.00205 0.00205 -3.05019 D73 3.11639 0.00001 0.00000 -0.00058 -0.00059 3.11581 D74 -1.06966 0.00001 0.00000 -0.00061 -0.00062 -1.07027 D75 1.03082 0.00001 0.00000 -0.00064 -0.00064 1.03019 D76 1.04613 -0.00002 0.00000 -0.00110 -0.00110 1.04503 D77 -3.13992 -0.00002 0.00000 -0.00113 -0.00113 -3.14105 D78 -1.03944 -0.00002 0.00000 -0.00115 -0.00115 -1.04059 D79 -1.02112 -0.00000 0.00000 -0.00087 -0.00087 -1.02199 D80 1.07601 -0.00000 0.00000 -0.00090 -0.00090 1.07511 D81 -3.10669 -0.00000 0.00000 -0.00092 -0.00092 -3.10762 D82 -0.35782 0.00001 0.00000 -0.00247 -0.00247 -0.36029 D83 1.79795 0.00000 0.00000 -0.00231 -0.00231 1.79564 D84 -2.38606 0.00000 0.00000 -0.00248 -0.00248 -2.38854 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008522 0.001800 NO RMS Displacement 0.002238 0.001200 NO Predicted change in Energy=-4.052323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011632 0.136381 0.007291 2 6 0 0.015006 0.054094 1.510437 3 6 0 1.204442 -0.048894 2.223776 4 6 0 1.215898 -0.146444 3.613884 5 6 0 0.000898 -0.146482 4.296742 6 6 0 -1.211677 -0.044787 3.623890 7 6 0 -1.234492 0.060428 2.200327 8 8 0 -2.366792 0.126897 1.551084 9 6 0 -2.521426 -0.065053 4.365443 10 1 0 -3.057398 0.885003 4.271455 11 1 0 -3.189375 -0.829889 3.958531 12 1 0 -2.366494 -0.260578 5.430115 13 1 0 -0.004179 -0.229017 5.381096 14 1 0 2.152965 -0.224095 4.154179 15 1 0 2.145520 -0.055501 1.678835 16 1 0 -0.660426 -0.611701 -0.422679 17 1 0 -0.346842 1.107793 -0.348804 18 1 0 1.016556 -0.017079 -0.395598 19 6 0 -3.219704 2.046112 1.108705 20 6 0 -4.406128 1.439284 0.430393 21 6 0 -4.307944 1.422826 -1.093601 22 1 0 -5.188060 0.945925 -1.535009 23 1 0 -4.235984 2.439787 -1.484347 24 1 0 -3.426632 0.861714 -1.414243 25 1 0 -4.477207 0.416097 0.811778 26 1 0 -5.305283 1.970594 0.748980 27 1 0 -2.304893 2.230225 0.581165 28 1 0 -3.229825 2.221412 2.166696 29 35 0 -3.730250 4.499184 0.803129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505400 0.000000 3 C 2.523872 1.390761 0.000000 4 C 3.812841 2.430400 1.393573 0.000000 5 C 4.298780 2.793550 2.399006 1.393744 0.000000 6 C 3.822184 2.445651 2.792484 2.429723 1.390471 7 C 2.523490 1.427317 2.441496 2.836433 2.442120 8 O 2.835540 2.383257 3.638287 4.143130 3.635839 9 C 5.044844 3.820831 4.297569 3.813012 2.524573 10 H 5.306832 4.213466 4.819588 4.444923 3.227657 11 H 5.176139 4.128274 4.788002 4.471276 3.280133 12 H 5.934650 4.597220 4.803853 4.018116 2.627184 13 H 5.386236 3.881046 3.385540 2.149057 1.087503 14 H 4.681017 3.411396 2.157972 1.084455 2.158180 15 H 2.717417 2.139967 1.087489 2.148693 3.385428 16 H 1.093693 2.153237 3.286063 4.475589 4.788185 17 H 1.094964 2.167485 3.219095 4.440513 4.824440 18 H 1.093500 2.154330 2.626297 4.016518 4.802745 19 C 3.911741 3.820062 5.020509 5.545971 5.034215 20 C 4.625275 4.757275 6.075310 6.652542 6.073317 21 C 4.639573 5.228990 6.599799 7.425352 7.077050 22 H 5.483689 6.094424 7.482127 8.289454 7.882129 23 H 5.056966 5.721117 7.038604 7.899593 7.619773 24 H 3.790584 4.588124 5.959131 6.917480 6.736451 25 H 4.568929 4.560609 5.872912 6.370220 5.702183 26 H 5.673096 5.705985 6.973512 7.430701 6.724892 27 H 3.174870 3.313763 4.495330 5.219378 4.977039 28 H 4.417853 3.956876 4.981995 5.240758 4.536693 29 Br 5.802506 5.855429 6.859624 7.344834 6.907170 6 7 8 9 10 6 C 0.000000 7 C 1.427627 0.000000 8 O 2.379136 1.306919 0.000000 9 C 1.505243 2.521839 2.825132 0.000000 10 H 2.165764 2.879666 2.907245 1.094854 0.000000 11 H 2.153987 2.775880 2.718066 1.093941 1.748198 12 H 2.154673 3.437441 3.898335 1.093508 1.769802 13 H 2.140039 3.422680 4.514156 2.719369 3.434311 14 H 3.410890 3.920886 5.227571 4.681865 5.328389 15 H 3.879965 3.421970 4.517804 5.385011 5.888682 16 H 4.123104 2.767936 2.711633 5.166068 5.479096 17 H 4.225952 2.895335 2.941416 5.322453 5.361300 18 H 4.595875 3.436867 3.906065 5.931875 6.260370 19 C 3.837993 3.012582 2.146287 3.943470 3.373056 20 C 4.754514 3.884995 2.671553 4.615165 4.108534 21 C 5.830564 4.706612 3.527302 5.933515 5.535065 22 H 6.588427 5.510676 4.260790 6.553499 6.185342 23 H 6.435341 5.314803 4.249374 6.590446 6.077472 24 H 5.577683 4.302634 3.233633 5.923096 5.697722 25 H 4.334060 3.545388 2.254787 4.084743 3.768965 26 H 5.393002 4.725091 3.560522 4.997251 4.317328 27 H 3.953349 2.911265 2.317016 4.431247 3.999265 28 H 3.366302 2.941485 2.347508 3.250268 2.499145 29 Br 5.911647 5.280485 4.640619 5.914693 5.054138 11 12 13 14 15 11 H 0.000000 12 H 1.779553 0.000000 13 H 3.539804 2.363034 0.000000 14 H 5.380135 4.696259 2.481656 0.000000 15 H 5.853016 5.871322 4.284630 2.481090 0.000000 16 H 5.063417 6.106484 5.853282 5.386375 3.549515 17 H 5.512507 6.272745 5.893745 5.319756 3.417081 18 H 6.108106 6.741161 5.870010 4.694119 2.362056 19 C 4.048927 4.972260 5.811122 6.579842 5.790290 20 C 4.367767 5.660994 6.831533 7.723671 6.834989 21 C 5.643577 7.011558 7.948124 8.484980 7.177677 22 H 6.109602 7.611165 8.722707 9.360900 8.069266 23 H 6.435145 7.654851 8.494998 8.927928 7.546905 24 H 5.637776 7.016315 7.686320 7.957273 6.438734 25 H 3.621194 5.122699 6.426727 7.452561 6.695873 26 H 4.756152 5.960506 7.375397 8.487490 7.777156 27 H 4.642543 5.451624 5.863488 6.217926 5.122070 28 H 3.538749 4.189930 5.171244 6.237388 5.858044 29 Br 6.216762 6.776737 7.562888 8.255368 7.485766 16 17 18 19 20 16 H 0.000000 17 H 1.749415 0.000000 18 H 1.779488 1.768157 0.000000 19 C 3.994873 3.355311 4.946270 0.000000 20 C 4.354831 4.146665 5.675275 1.495308 0.000000 21 C 4.230109 4.042808 5.559751 2.534344 1.527242 22 H 4.915582 4.987051 6.381449 3.474775 2.172010 23 H 4.819059 4.264867 5.900062 2.812778 2.167068 24 H 3.287255 3.268153 4.642395 2.794796 2.166952 25 H 4.141023 4.345723 5.641527 2.080007 1.094266 26 H 5.442033 5.151280 6.725068 2.117721 1.091910 27 H 3.433442 2.441037 4.127526 1.071949 2.250223 28 H 4.618788 3.984906 5.441318 1.072463 2.238338 29 Br 6.086671 4.927061 6.660761 2.524201 3.155745 21 22 23 24 25 21 C 0.000000 22 H 1.094020 0.000000 23 H 1.091819 1.772184 0.000000 24 H 1.092872 1.767570 1.774902 0.000000 25 H 2.161625 2.508673 3.070130 2.501490 0.000000 26 H 2.165603 2.506051 2.520177 3.072211 1.762417 27 H 2.732937 3.800036 2.835378 2.666979 2.839576 28 H 3.525566 4.377690 3.793436 3.835445 2.578940 29 Br 3.659957 4.496414 3.119203 4.270844 4.150858 26 27 28 29 26 H 0.000000 27 H 3.016274 0.000000 28 H 2.525936 1.835615 0.000000 29 Br 2.979501 2.688695 2.701479 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 -1.666591 2.419145 -0.779967 2 6 0 -2.346298 1.092970 -0.566685 3 6 0 -3.478453 0.738557 -1.292518 4 6 0 -4.126146 -0.478113 -1.086957 5 6 0 -3.623757 -1.351647 -0.124115 6 6 0 -2.494286 -1.038208 0.623856 7 6 0 -1.820435 0.203413 0.417891 8 8 0 -0.775240 0.525655 1.133270 9 6 0 -1.967907 -1.977225 1.675963 10 1 0 -0.974883 -2.360550 1.419697 11 1 0 -1.855178 -1.465140 2.636051 12 1 0 -2.635757 -2.833035 1.807578 13 1 0 -4.124037 -2.301266 0.050827 14 1 0 -5.006839 -0.739040 -1.663445 15 1 0 -3.865152 1.432113 -2.035535 16 1 0 -1.530911 2.944928 0.169405 17 1 0 -0.665821 2.302089 -1.208575 18 1 0 -2.247508 3.052759 -1.455845 19 6 0 1.187031 0.027934 0.420311 20 6 0 1.849105 0.616532 1.624952 21 6 0 2.408656 2.019892 1.401454 22 1 0 2.857025 2.410719 2.319658 23 1 0 3.174373 2.008090 0.623246 24 1 0 1.613056 2.705391 1.098997 25 1 0 1.082732 0.639302 2.405703 26 1 0 2.638063 -0.059749 1.960298 27 1 0 0.931965 0.628970 -0.429848 28 1 0 0.865730 -0.995265 0.422768 29 35 0 3.211987 -0.720430 -0.887778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8382220 0.2424627 0.2334399 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 1035.1435034395 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000427 0.000056 -0.000097 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. SCF Done: E(RB3LYP) = -3078.38704500 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0017 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 0.000029189 -0.000009632 -0.000037148 2 6 0.000020532 -0.000016859 0.000000352 3 6 -0.000004183 0.000007640 -0.000008230 4 6 -0.000005873 0.000008373 0.000008646 5 6 0.000010237 -0.000018815 -0.000001439 6 6 -0.000010233 0.000025925 -0.000015967 7 6 0.000005360 -0.000067140 0.000022223 8 8 0.000037393 0.000099644 0.000034256 9 6 -0.000001303 -0.000002320 -0.000000878 10 1 -0.000004785 -0.000000588 -0.000004879 11 1 0.000006886 -0.000006146 0.000006846 12 1 0.000000243 0.000011110 0.000001671 13 1 0.000000048 0.000000968 -0.000000398 14 1 -0.000000066 0.000000578 0.000000348 15 1 -0.000000057 -0.000001152 0.000000874 16 1 -0.000005416 0.000005487 0.000004870 17 1 -0.000034282 -0.000031907 0.000031391 18 1 -0.000004404 -0.000009900 -0.000002901 19 6 0.000025844 -0.000077268 -0.000072370 20 6 0.000043345 0.000002902 0.000023227 21 6 0.000002398 -0.000004876 -0.000000847 22 1 0.000002139 -0.000004172 0.000000590 23 1 -0.000006572 0.000000989 -0.000001602 24 1 0.000002496 0.000005063 0.000001061 25 1 -0.000085071 -0.000031138 -0.000034136 26 1 0.000001891 0.000001714 0.000002955 27 1 0.000004396 0.000105865 0.000027543 28 1 -0.000012410 -0.000000954 -0.000001457 29 35 -0.000017741 0.000006608 0.000015400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105865 RMS 0.000026833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054150 RMS 0.000011822 Search for a saddle point. Step number 27 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01034 0.00069 0.00117 0.00263 0.00749 Eigenvalues --- 0.00829 0.00921 0.01498 0.01591 0.01714 Eigenvalues --- 0.01873 0.02014 0.02163 0.02171 0.02175 Eigenvalues --- 0.02261 0.02355 0.02872 0.03260 0.03597 Eigenvalues --- 0.04050 0.04788 0.04960 0.05311 0.05547 Eigenvalues --- 0.05605 0.06718 0.06944 0.07066 0.07102 Eigenvalues --- 0.07545 0.08381 0.10156 0.11412 0.11595 Eigenvalues --- 0.12476 0.13289 0.14505 0.15938 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16332 0.18363 0.21471 Eigenvalues --- 0.22093 0.23561 0.24785 0.24942 0.28667 Eigenvalues --- 0.29663 0.30166 0.31163 0.31607 0.31707 Eigenvalues --- 0.32258 0.32737 0.34285 0.34292 0.34319 Eigenvalues --- 0.34497 0.34547 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37157 Eigenvalues --- 0.39634 0.43774 0.44978 0.46627 0.46769 Eigenvalues --- 0.59612 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52317 -0.44277 -0.25403 0.23658 0.23124 D63 D66 D64 D65 D71 1 0.22490 -0.19113 -0.18479 -0.17945 0.15034 RFO step: Lambda0=7.688474604D-09 Lambda=-5.40127161D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00164142 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84479 -0.00000 0.00000 0.00000 0.00000 2.84479 R2 2.06678 -0.00000 0.00000 -0.00003 -0.00003 2.06675 R3 2.06918 -0.00000 0.00000 0.00003 0.00003 2.06921 R4 2.06642 -0.00000 0.00000 0.00000 0.00000 2.06642 R5 2.62816 -0.00001 0.00000 -0.00003 -0.00003 2.62813 R6 2.69724 0.00000 0.00000 0.00005 0.00005 2.69729 R7 2.63347 0.00001 0.00000 0.00002 0.00002 2.63349 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.63379 -0.00000 0.00000 0.00000 0.00000 2.63380 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62761 0.00001 0.00000 0.00001 0.00001 2.62761 R12 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 R13 2.69782 -0.00001 0.00000 -0.00001 -0.00001 2.69782 R14 2.84450 0.00000 0.00000 -0.00001 -0.00001 2.84449 R15 2.46972 0.00001 0.00000 -0.00005 -0.00005 2.46967 R16 4.05589 -0.00001 0.00000 0.00016 0.00016 4.05606 R17 4.26093 0.00004 0.00000 0.00238 0.00238 4.26331 R18 4.37853 0.00002 0.00000 -0.00087 -0.00087 4.37766 R19 4.43615 -0.00001 0.00000 0.00081 0.00081 4.43696 R20 2.06897 0.00000 0.00000 -0.00000 -0.00000 2.06897 R21 2.06725 -0.00000 0.00000 0.00001 0.00001 2.06726 R22 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 R23 4.61289 0.00001 0.00000 0.00427 0.00427 4.61717 R24 2.82572 0.00000 0.00000 -0.00002 -0.00002 2.82570 R25 2.02569 0.00001 0.00000 -0.00003 -0.00003 2.02566 R26 2.02666 0.00000 0.00000 0.00001 0.00001 2.02668 R27 4.77005 0.00001 0.00000 -0.00029 -0.00029 4.76976 R28 2.88607 0.00000 0.00000 -0.00001 -0.00001 2.88606 R29 2.06786 0.00001 0.00000 0.00003 0.00003 2.06789 R30 2.06341 0.00000 0.00000 0.00001 0.00001 2.06342 R31 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06740 R32 2.06324 0.00000 0.00000 0.00001 0.00001 2.06325 R33 2.06523 -0.00000 0.00000 -0.00002 -0.00002 2.06521 A1 1.93536 0.00001 0.00000 -0.00005 -0.00005 1.93531 A2 1.95406 -0.00002 0.00000 -0.00020 -0.00020 1.95386 A3 1.93709 0.00000 0.00000 0.00010 0.00010 1.93719 A4 1.85229 -0.00001 0.00000 0.00006 0.00006 1.85235 A5 1.90062 -0.00000 0.00000 0.00007 0.00007 1.90069 A6 1.88131 0.00002 0.00000 0.00002 0.00002 1.88133 A7 2.11544 0.00001 0.00000 0.00010 0.00010 2.11554 A8 2.07193 -0.00002 0.00000 -0.00012 -0.00012 2.07181 A9 2.09567 0.00000 0.00000 0.00002 0.00002 2.09570 A10 2.12216 -0.00000 0.00000 -0.00002 -0.00002 2.12214 A11 2.07548 0.00000 0.00000 0.00001 0.00001 2.07549 A12 2.08554 0.00000 0.00000 0.00001 0.00001 2.08555 A13 2.07323 0.00000 0.00000 0.00000 0.00000 2.07323 A14 2.10493 0.00000 0.00000 0.00000 0.00000 2.10493 A15 2.10502 -0.00000 0.00000 -0.00000 -0.00000 2.10501 A16 2.12132 0.00000 0.00000 0.00002 0.00002 2.12134 A17 2.08587 -0.00000 0.00000 -0.00001 -0.00001 2.08586 A18 2.07600 -0.00000 0.00000 -0.00001 -0.00001 2.07599 A19 2.09653 -0.00000 0.00000 -0.00001 -0.00001 2.09652 A20 2.11697 -0.00000 0.00000 0.00001 0.00001 2.11698 A21 2.06955 0.00001 0.00000 0.00000 0.00000 2.06955 A22 2.05743 0.00000 0.00000 -0.00001 -0.00001 2.05742 A23 2.11597 -0.00001 0.00000 -0.00007 -0.00007 2.11590 A24 2.10942 0.00001 0.00000 0.00008 0.00008 2.10950 A25 2.08537 0.00003 0.00000 0.00122 0.00122 2.08659 A26 1.80388 0.00003 0.00000 0.00065 0.00065 1.80453 A27 1.80660 0.00003 0.00000 0.00159 0.00159 1.80818 A28 0.98337 0.00001 0.00000 -0.00020 -0.00020 0.98317 A29 1.34007 0.00001 0.00000 0.00021 0.00021 1.34028 A30 1.18904 0.00001 0.00000 -0.00070 -0.00070 1.18834 A31 0.80883 0.00000 0.00000 0.00000 0.00000 0.80883 A32 1.95194 0.00000 0.00000 -0.00000 -0.00000 1.95194 A33 1.93634 -0.00000 0.00000 0.00000 0.00000 1.93634 A34 1.93776 0.00000 0.00000 0.00001 0.00001 1.93776 A35 1.85027 0.00000 0.00000 0.00001 0.00001 1.85028 A36 1.88399 -0.00000 0.00000 -0.00000 -0.00000 1.88399 A37 1.90039 0.00000 0.00000 -0.00001 -0.00001 1.90038 A38 2.14915 0.00005 0.00000 -0.00109 -0.00109 2.14805 A39 1.61673 -0.00000 0.00000 -0.00000 -0.00000 1.61672 A40 2.91453 0.00001 0.00000 -0.00017 -0.00017 2.91436 A41 2.12184 0.00000 0.00000 0.00008 0.00008 2.12192 A42 2.10174 -0.00000 0.00000 -0.00012 -0.00012 2.10163 A43 1.75076 -0.00001 0.00000 0.00009 0.00009 1.75085 A44 2.05496 -0.00000 0.00000 0.00002 0.00002 2.05498 A45 1.51689 -0.00000 0.00000 -0.00021 -0.00021 1.51668 A46 1.52945 0.00000 0.00000 0.00031 0.00031 1.52976 A47 1.98890 -0.00001 0.00000 -0.00008 -0.00008 1.98882 A48 1.84720 0.00003 0.00000 0.00038 0.00038 1.84758 A49 1.90027 -0.00000 0.00000 -0.00010 -0.00010 1.90017 A50 1.91972 -0.00001 0.00000 0.00002 0.00002 1.91974 A51 1.92766 0.00001 0.00000 -0.00006 -0.00006 1.92760 A52 1.87528 -0.00001 0.00000 -0.00015 -0.00015 1.87513 A53 1.93435 -0.00000 0.00000 0.00003 0.00003 1.93437 A54 1.92978 0.00000 0.00000 -0.00002 -0.00002 1.92976 A55 1.92852 -0.00000 0.00000 -0.00003 -0.00003 1.92849 A56 1.89089 -0.00000 0.00000 -0.00002 -0.00002 1.89087 A57 1.88237 0.00000 0.00000 0.00004 0.00004 1.88241 A58 1.89661 0.00000 0.00000 0.00001 0.00001 1.89662 A59 1.74509 -0.00003 0.00000 -0.00121 -0.00121 1.74388 A60 1.33203 -0.00004 0.00000 -0.00031 -0.00031 1.33172 A61 2.48662 -0.00005 0.00000 -0.00012 -0.00012 2.48650 A62 3.14395 0.00003 0.00000 0.00087 0.00087 3.14482 A63 3.34577 -0.00002 0.00000 -0.00043 -0.00043 3.34535 D1 2.23374 0.00000 0.00000 0.00144 0.00144 2.23519 D2 -0.88934 0.00000 0.00000 0.00123 0.00123 -0.88811 D3 -1.98430 -0.00001 0.00000 0.00136 0.00136 -1.98294 D4 1.17581 -0.00001 0.00000 0.00115 0.00115 1.17695 D5 0.11881 -0.00000 0.00000 0.00132 0.00132 0.12013 D6 -3.00427 -0.00000 0.00000 0.00111 0.00111 -3.00316 D7 -0.76935 -0.00001 0.00000 -0.00224 -0.00224 -0.77159 D8 1.34452 -0.00002 0.00000 -0.00238 -0.00238 1.34214 D9 -2.90461 -0.00002 0.00000 -0.00225 -0.00225 -2.90686 D10 -3.12395 0.00000 0.00000 -0.00026 -0.00026 -3.12421 D11 0.01496 0.00000 0.00000 -0.00024 -0.00024 0.01472 D12 -0.00112 0.00000 0.00000 -0.00004 -0.00004 -0.00116 D13 3.13779 0.00000 0.00000 -0.00003 -0.00003 3.13777 D14 3.12056 -0.00000 0.00000 0.00031 0.00031 3.12087 D15 0.00798 -0.00001 0.00000 0.00035 0.00035 0.00833 D16 -0.00273 -0.00001 0.00000 0.00010 0.00010 -0.00264 D17 -3.11532 -0.00001 0.00000 0.00014 0.00014 -3.11518 D18 0.00547 0.00000 0.00000 -0.00002 -0.00002 0.00545 D19 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13949 D20 -3.13342 0.00000 0.00000 -0.00004 -0.00004 -3.13346 D21 0.00480 0.00000 0.00000 -0.00003 -0.00003 0.00478 D22 -0.00600 -0.00000 0.00000 0.00003 0.00003 -0.00597 D23 3.13423 -0.00000 0.00000 0.00003 0.00003 3.13426 D24 3.13896 -0.00000 0.00000 0.00001 0.00001 3.13897 D25 -0.00400 0.00000 0.00000 0.00002 0.00002 -0.00398 D26 0.00216 0.00000 0.00000 0.00003 0.00003 0.00219 D27 3.12624 0.00001 0.00000 -0.00002 -0.00002 3.12623 D28 -3.13807 -0.00000 0.00000 0.00002 0.00002 -3.13805 D29 -0.01399 0.00000 0.00000 -0.00002 -0.00002 -0.01402 D30 0.00222 0.00000 0.00000 -0.00009 -0.00009 0.00214 D31 3.11492 0.00001 0.00000 -0.00013 -0.00013 3.11479 D32 -3.12233 0.00000 0.00000 -0.00004 -0.00004 -3.12237 D33 -0.00963 0.00001 0.00000 -0.00009 -0.00009 -0.00972 D34 2.01197 0.00001 0.00000 0.00035 0.00035 2.01232 D35 -2.20934 0.00001 0.00000 0.00036 0.00036 -2.20898 D36 -0.09358 0.00001 0.00000 0.00035 0.00035 -0.09323 D37 -1.14687 0.00001 0.00000 0.00030 0.00030 -1.14657 D38 0.91501 0.00001 0.00000 0.00031 0.00031 0.91532 D39 3.03077 0.00001 0.00000 0.00031 0.00031 3.03107 D40 -1.56677 -0.00001 0.00000 -0.00071 -0.00071 -1.56748 D41 -1.14784 -0.00001 0.00000 -0.00089 -0.00089 -1.14873 D42 -1.98080 -0.00002 0.00000 -0.00112 -0.00112 -1.98193 D43 1.60469 -0.00002 0.00000 -0.00067 -0.00067 1.60402 D44 2.02362 -0.00002 0.00000 -0.00085 -0.00085 2.02278 D45 1.19066 -0.00003 0.00000 -0.00108 -0.00108 1.18958 D46 -3.13065 -0.00000 0.00000 -0.00109 -0.00109 -3.13174 D47 0.11210 -0.00002 0.00000 0.00237 0.00237 0.11446 D48 -0.20627 0.00000 0.00000 -0.00113 -0.00113 -0.20740 D49 3.03648 -0.00001 0.00000 0.00233 0.00233 3.03881 D50 0.28784 -0.00001 0.00000 0.00153 0.00152 0.28936 D51 -0.06406 -0.00001 0.00000 0.00191 0.00191 -0.06215 D52 0.77274 -0.00001 0.00000 0.00181 0.00181 0.77455 D53 1.04501 0.00000 0.00000 -0.00040 -0.00040 1.04461 D54 -2.30076 0.00003 0.00000 0.00002 0.00002 -2.30074 D55 2.72137 0.00002 0.00000 0.00119 0.00119 2.72256 D56 -0.15820 0.00001 0.00000 0.00195 0.00195 -0.15625 D57 -0.41607 -0.00001 0.00000 0.00029 0.00029 -0.41578 D58 -1.73791 -0.00000 0.00000 0.00208 0.00208 -1.73583 D59 0.37378 -0.00000 0.00000 0.00232 0.00232 0.37610 D60 2.38502 -0.00000 0.00000 0.00228 0.00228 2.38730 D61 -0.23776 0.00001 0.00000 0.00145 0.00145 -0.23632 D62 1.87393 0.00001 0.00000 0.00169 0.00169 1.87562 D63 -2.39802 0.00001 0.00000 0.00166 0.00166 -2.39636 D64 3.00951 -0.00000 0.00000 0.00167 0.00167 3.01118 D65 -1.16198 0.00000 0.00000 0.00191 0.00191 -1.16007 D66 0.84926 -0.00000 0.00000 0.00188 0.00188 0.85113 D67 1.38057 0.00000 0.00000 0.00127 0.00127 1.38185 D68 -2.79092 0.00000 0.00000 0.00151 0.00151 -2.78941 D69 -0.77968 0.00000 0.00000 0.00148 0.00148 -0.77820 D70 -1.30122 0.00001 0.00000 0.00202 0.00202 -1.29919 D71 1.73742 0.00002 0.00000 0.00180 0.00180 1.73922 D72 -3.05019 0.00002 0.00000 0.00204 0.00204 -3.04815 D73 3.11581 0.00001 0.00000 -0.00052 -0.00052 3.11528 D74 -1.07027 0.00000 0.00000 -0.00054 -0.00054 -1.07082 D75 1.03019 0.00000 0.00000 -0.00056 -0.00056 1.02962 D76 1.04503 -0.00001 0.00000 -0.00097 -0.00097 1.04406 D77 -3.14105 -0.00001 0.00000 -0.00099 -0.00099 3.14115 D78 -1.04059 -0.00001 0.00000 -0.00101 -0.00101 -1.04160 D79 -1.02199 -0.00000 0.00000 -0.00075 -0.00075 -1.02275 D80 1.07511 -0.00000 0.00000 -0.00077 -0.00077 1.07434 D81 -3.10762 -0.00000 0.00000 -0.00079 -0.00079 -3.10841 D82 -0.36029 0.00001 0.00000 -0.00195 -0.00195 -0.36224 D83 1.79564 0.00000 0.00000 -0.00180 -0.00180 1.79385 D84 -2.38854 0.00000 0.00000 -0.00195 -0.00195 -2.39049 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006167 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-2.661978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010980 0.137235 0.007144 2 6 0 0.014872 0.054133 1.510244 3 6 0 1.204437 -0.049856 2.223196 4 6 0 1.216209 -0.147852 3.613279 5 6 0 0.001395 -0.147288 4.296471 6 6 0 -1.211312 -0.044597 3.624005 7 6 0 -1.234463 0.061013 2.200480 8 8 0 -2.366828 0.128276 1.551487 9 6 0 -2.520860 -0.064239 4.365923 10 1 0 -3.056399 0.886075 4.272086 11 1 0 -3.189290 -0.828761 3.959198 12 1 0 -2.365729 -0.259840 5.430551 13 1 0 -0.003425 -0.230130 5.380804 14 1 0 2.153370 -0.226291 4.153297 15 1 0 2.145361 -0.056889 1.677991 16 1 0 -0.662739 -0.609306 -0.422869 17 1 0 -0.345869 1.109587 -0.348062 18 1 0 1.015404 -0.017836 -0.396379 19 6 0 -3.221443 2.046957 1.109659 20 6 0 -4.406636 1.439322 0.429948 21 6 0 -4.305776 1.421436 -1.093850 22 1 0 -5.184797 0.943538 -1.536358 23 1 0 -4.233810 2.438076 -1.485448 24 1 0 -3.423519 0.860616 -1.412360 25 1 0 -4.478717 0.416500 0.812169 26 1 0 -5.306312 1.971035 0.746400 27 1 0 -2.306178 2.231902 0.583233 28 1 0 -3.232902 2.221834 2.167714 29 35 0 -3.733122 4.499586 0.803693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505400 0.000000 3 C 2.523932 1.390748 0.000000 4 C 3.812881 2.430384 1.393583 0.000000 5 C 4.298765 2.793531 2.399015 1.393745 0.000000 6 C 3.822139 2.445662 2.792515 2.429740 1.390474 7 C 2.523423 1.427345 2.441525 2.836445 2.442113 8 O 2.835322 2.383211 3.638250 4.143114 3.635844 9 C 5.044775 3.820844 4.297595 3.813024 2.524578 10 H 5.306535 4.213385 4.819611 4.445022 3.227777 11 H 5.176254 4.128382 4.788030 4.471210 3.280035 12 H 5.934624 4.597244 4.803885 4.018121 2.627181 13 H 5.386222 3.881028 3.385546 2.149052 1.087503 14 H 4.681087 3.411384 2.157984 1.084455 2.158178 15 H 2.717535 2.139964 1.087490 2.148706 3.385439 16 H 1.093678 2.153191 3.286486 4.475922 4.788184 17 H 1.094979 2.167352 3.218559 4.439984 4.824107 18 H 1.093501 2.154403 2.626582 4.016788 4.802897 19 C 3.912945 3.821721 5.022450 5.547797 5.035590 20 C 4.624882 4.757681 6.075981 6.653504 6.074379 21 C 4.636350 5.226741 6.597722 7.423749 7.075887 22 H 5.479838 6.091747 7.479531 8.287507 7.880888 23 H 5.053706 5.719148 7.036930 7.898529 7.619164 24 H 3.786034 4.584164 5.955183 6.913837 6.733251 25 H 4.569839 4.561903 5.874243 6.371569 5.703475 26 H 5.672999 5.707274 6.975299 7.433166 6.727708 27 H 3.176276 3.315011 4.496701 5.220308 4.977306 28 H 4.419999 3.959701 4.985342 5.244012 4.539276 29 Br 5.803697 5.857365 6.862354 7.347675 6.909382 6 7 8 9 10 6 C 0.000000 7 C 1.427624 0.000000 8 O 2.379166 1.306893 0.000000 9 C 1.505238 2.521834 2.825215 0.000000 10 H 2.165758 2.879537 2.907134 1.094854 0.000000 11 H 2.153987 2.775992 2.718352 1.093945 1.748205 12 H 2.154673 3.437451 3.898433 1.093508 1.769799 13 H 2.140037 3.422671 4.514178 2.719372 3.434504 14 H 3.410901 3.920899 5.227555 4.681868 5.328523 15 H 3.879997 3.422003 4.517759 5.385039 5.888703 16 H 4.122744 2.767338 2.710356 5.165485 5.477991 17 H 4.225925 2.895543 2.942028 5.322603 5.361222 18 H 4.595919 3.436830 3.905768 5.931849 6.260288 19 C 3.838900 3.013628 2.146372 3.943503 3.372808 20 C 4.755429 3.885512 2.671612 4.616140 4.109896 21 C 5.829503 4.704926 3.525562 5.933150 5.535416 22 H 6.587437 5.508897 4.259153 6.553555 6.186388 23 H 6.434723 5.313434 4.247796 6.590472 6.078175 24 H 5.574786 4.299296 3.230682 5.921039 5.696346 25 H 4.335316 3.546683 2.256044 4.085765 3.770214 26 H 5.395591 4.726784 3.561529 5.000203 4.320846 27 H 3.953160 2.911498 2.316557 4.430248 3.997715 28 H 3.368133 2.943464 2.347936 3.250424 2.498758 29 Br 5.912975 5.281594 4.640507 5.915028 5.054223 11 12 13 14 15 11 H 0.000000 12 H 1.779551 0.000000 13 H 3.539641 2.363014 0.000000 14 H 5.380023 4.696249 2.481643 0.000000 15 H 5.853050 5.871357 4.284638 2.481109 0.000000 16 H 5.063016 6.106130 5.853298 5.386879 3.550240 17 H 5.513141 6.272761 5.893387 5.319116 3.416399 18 H 6.108036 6.741198 5.870173 4.694462 2.362486 19 C 4.048538 4.972290 5.812353 6.581793 5.792387 20 C 4.368265 5.662022 6.832739 7.724719 6.835564 21 C 5.642980 7.011297 7.947266 8.483402 7.175355 22 H 6.109356 7.611379 8.721883 9.358919 8.066233 23 H 6.434860 7.655033 8.494757 8.926946 7.544934 24 H 5.635823 7.014255 7.683349 7.953590 6.434634 25 H 3.621753 5.123633 6.427970 7.453918 6.697175 26 H 4.758436 5.963649 7.378580 8.490115 7.778674 27 H 4.641625 5.450580 5.863528 6.218974 5.123793 28 H 3.538000 4.190084 5.173548 6.240816 5.861580 29 Br 6.216449 6.777147 7.565104 8.258604 7.488820 16 17 18 19 20 16 H 0.000000 17 H 1.749456 0.000000 18 H 1.779523 1.768186 0.000000 19 C 3.993913 3.357460 4.947968 0.000000 20 C 4.352120 4.147754 5.674914 1.495296 0.000000 21 C 4.224435 4.041573 5.556341 2.534266 1.527237 22 H 4.909195 4.985463 6.377012 3.474722 2.172026 23 H 4.813332 4.263170 5.896764 2.812906 2.167054 24 H 3.280499 3.265984 4.637665 2.794426 2.166915 25 H 4.139962 4.348210 5.642216 2.080295 1.094282 26 H 5.439497 5.152275 6.725002 2.117641 1.091914 27 H 3.433015 2.443299 4.129633 1.071933 2.250246 28 H 4.618681 3.987629 5.444153 1.072471 2.238259 29 Br 6.085432 4.928703 6.663015 2.524048 3.155712 21 22 23 24 25 21 C 0.000000 22 H 1.094019 0.000000 23 H 1.091826 1.772176 0.000000 24 H 1.092861 1.767583 1.774907 0.000000 25 H 2.161646 2.508365 3.070145 2.501841 0.000000 26 H 2.165561 2.506292 2.519829 3.072163 1.762333 27 H 2.732737 3.799867 2.835087 2.666696 2.840426 28 H 3.525548 4.377679 3.793965 3.834864 2.578524 29 Br 3.661094 4.497630 3.121006 4.271867 4.150611 26 27 28 29 26 H 0.000000 27 H 3.015872 0.000000 28 H 2.526274 1.835620 0.000000 29 Br 2.978554 2.688338 2.701652 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 -1.666963 2.419094 -0.778861 2 6 0 -2.347057 1.093041 -0.566059 3 6 0 -3.479793 0.739444 -1.291358 4 6 0 -4.127551 -0.477290 -1.086318 5 6 0 -3.624596 -1.351710 -0.124575 6 6 0 -2.494528 -1.039099 0.622846 7 6 0 -1.820644 0.202597 0.417461 8 8 0 -0.774978 0.524216 1.132382 9 6 0 -1.967555 -1.979077 1.673791 10 1 0 -0.974636 -2.362089 1.416655 11 1 0 -1.854381 -1.467900 2.634314 12 1 0 -2.635276 -2.835061 1.804932 13 1 0 -4.124904 -2.301396 0.049926 14 1 0 -5.008716 -0.737594 -1.662368 15 1 0 -3.866902 1.433672 -2.033537 16 1 0 -1.529201 2.943483 0.170965 17 1 0 -0.667054 2.301785 -1.209441 18 1 0 -2.248638 3.053985 -1.452889 19 6 0 1.187853 0.026856 0.420455 20 6 0 1.849227 0.616789 1.624811 21 6 0 2.405576 2.021374 1.401043 22 1 0 2.853097 2.413408 2.319146 23 1 0 3.171304 2.011149 0.622815 24 1 0 1.608399 2.704965 1.098461 25 1 0 1.083519 0.637769 2.406286 26 1 0 2.639936 -0.057771 1.959511 27 1 0 0.932225 0.627083 -0.430088 28 1 0 0.867441 -0.996627 0.423650 29 35 0 3.213423 -0.719849 -0.887337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8384936 0.2423906 0.2333244 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 1035.0921590638 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000192 0.000033 -0.000101 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. SCF Done: E(RB3LYP) = -3078.38704541 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0017 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 0.000029026 -0.000001277 -0.000026375 2 6 0.000010568 -0.000014590 0.000001828 3 6 -0.000003237 0.000005040 -0.000006604 4 6 -0.000005239 0.000008351 0.000007455 5 6 0.000008922 -0.000016555 -0.000000220 6 6 -0.000008485 0.000021761 -0.000012693 7 6 0.000011855 -0.000044110 0.000009896 8 8 -0.000000620 0.000059203 0.000040639 9 6 -0.000000966 -0.000000853 -0.000000349 10 1 -0.000004114 -0.000001033 -0.000004700 11 1 0.000006127 -0.000005769 0.000006621 12 1 0.000000180 0.000009929 0.000001558 13 1 -0.000000086 0.000000794 -0.000000225 14 1 0.000000075 0.000000256 0.000000177 15 1 0.000000009 -0.000001335 0.000000730 16 1 -0.000003601 0.000004532 0.000001444 17 1 -0.000033784 -0.000038456 0.000018555 18 1 -0.000003277 -0.000007325 0.000000988 19 6 0.000044622 -0.000062902 -0.000075276 20 6 0.000020446 0.000000018 0.000018255 21 6 0.000002881 -0.000003191 0.000000297 22 1 0.000000913 -0.000001366 0.000000370 23 1 -0.000004010 0.000001011 -0.000002136 24 1 0.000000854 0.000002576 0.000001053 25 1 -0.000046357 -0.000024460 -0.000028866 26 1 0.000001195 -0.000001744 0.000003814 27 1 0.000004972 0.000105852 0.000024574 28 1 -0.000007224 -0.000000728 0.000000042 29 35 -0.000021642 0.000006372 0.000019148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105852 RMS 0.000022130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050771 RMS 0.000009815 Search for a saddle point. Step number 28 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01041 0.00076 0.00119 0.00218 0.00719 Eigenvalues --- 0.00812 0.00851 0.01498 0.01589 0.01702 Eigenvalues --- 0.01865 0.02014 0.02163 0.02171 0.02174 Eigenvalues --- 0.02262 0.02353 0.02856 0.03257 0.03592 Eigenvalues --- 0.04050 0.04792 0.04955 0.05300 0.05547 Eigenvalues --- 0.05605 0.06719 0.06923 0.07066 0.07102 Eigenvalues --- 0.07523 0.08379 0.09875 0.11409 0.11592 Eigenvalues --- 0.12419 0.13243 0.14498 0.15938 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16327 0.18348 0.21467 Eigenvalues --- 0.22093 0.23561 0.24784 0.24942 0.28664 Eigenvalues --- 0.29662 0.30165 0.31162 0.31606 0.31707 Eigenvalues --- 0.32254 0.32736 0.34285 0.34291 0.34319 Eigenvalues --- 0.34497 0.34547 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37156 Eigenvalues --- 0.39633 0.43773 0.44978 0.46626 0.46768 Eigenvalues --- 0.59602 Eigenvectors required to have negative eigenvalues: R27 R16 D70 D62 D61 1 0.52605 -0.44227 -0.24610 0.24331 0.23669 D63 D66 D64 D65 D71 1 0.23093 -0.18742 -0.18166 -0.17504 0.16052 RFO step: Lambda0=6.171917553D-09 Lambda=-5.21054875D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165269 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84479 -0.00000 0.00000 -0.00001 -0.00001 2.84479 R2 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 R3 2.06921 -0.00001 0.00000 -0.00001 -0.00001 2.06920 R4 2.06642 -0.00000 0.00000 -0.00001 -0.00001 2.06641 R5 2.62813 -0.00001 0.00000 -0.00003 -0.00003 2.62810 R6 2.69729 -0.00000 0.00000 0.00005 0.00005 2.69734 R7 2.63349 0.00000 0.00000 0.00003 0.00003 2.63352 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.63380 -0.00000 0.00000 -0.00001 -0.00001 2.63379 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62761 0.00001 0.00000 0.00002 0.00002 2.62763 R12 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05509 R13 2.69782 -0.00001 0.00000 -0.00001 -0.00001 2.69781 R14 2.84449 0.00000 0.00000 -0.00001 -0.00001 2.84448 R15 2.46967 0.00001 0.00000 -0.00005 -0.00005 2.46962 R16 4.05606 -0.00001 0.00000 0.00022 0.00022 4.05628 R17 4.26331 0.00001 0.00000 0.00259 0.00259 4.26590 R18 4.37766 0.00003 0.00000 -0.00053 -0.00053 4.37713 R19 4.43696 -0.00001 0.00000 0.00076 0.00077 4.43772 R20 2.06897 0.00000 0.00000 -0.00001 -0.00001 2.06896 R21 2.06726 -0.00000 0.00000 0.00001 0.00001 2.06727 R22 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 R23 4.61717 0.00001 0.00000 0.00273 0.00273 4.61990 R24 2.82570 0.00001 0.00000 -0.00004 -0.00004 2.82566 R25 2.02566 0.00001 0.00000 -0.00003 -0.00003 2.02563 R26 2.02668 0.00000 0.00000 0.00001 0.00001 2.02668 R27 4.76976 0.00001 0.00000 -0.00006 -0.00006 4.76970 R28 2.88606 0.00000 0.00000 -0.00001 -0.00001 2.88605 R29 2.06789 0.00000 0.00000 0.00002 0.00002 2.06792 R30 2.06342 -0.00000 0.00000 0.00001 0.00001 2.06342 R31 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R32 2.06325 0.00000 0.00000 0.00001 0.00001 2.06327 R33 2.06521 -0.00000 0.00000 -0.00002 -0.00002 2.06519 A1 1.93531 0.00001 0.00000 0.00001 0.00001 1.93531 A2 1.95386 -0.00002 0.00000 -0.00031 -0.00031 1.95355 A3 1.93719 0.00000 0.00000 0.00012 0.00012 1.93731 A4 1.85235 -0.00000 0.00000 -0.00000 -0.00000 1.85235 A5 1.90069 -0.00000 0.00000 0.00004 0.00004 1.90073 A6 1.88133 0.00002 0.00000 0.00015 0.00015 1.88148 A7 2.11554 0.00001 0.00000 0.00013 0.00013 2.11566 A8 2.07181 -0.00001 0.00000 -0.00015 -0.00015 2.07166 A9 2.09570 0.00000 0.00000 0.00003 0.00003 2.09573 A10 2.12214 -0.00000 0.00000 -0.00003 -0.00003 2.12212 A11 2.07549 0.00000 0.00000 0.00002 0.00002 2.07551 A12 2.08555 0.00000 0.00000 0.00001 0.00001 2.08556 A13 2.07323 -0.00000 0.00000 0.00000 0.00000 2.07324 A14 2.10493 0.00000 0.00000 0.00000 0.00000 2.10494 A15 2.10501 0.00000 0.00000 -0.00001 -0.00001 2.10501 A16 2.12134 0.00000 0.00000 0.00002 0.00002 2.12136 A17 2.08586 -0.00000 0.00000 -0.00001 -0.00001 2.08585 A18 2.07599 -0.00000 0.00000 -0.00001 -0.00001 2.07598 A19 2.09652 -0.00000 0.00000 -0.00002 -0.00002 2.09651 A20 2.11698 -0.00000 0.00000 -0.00000 -0.00000 2.11698 A21 2.06955 0.00001 0.00000 0.00002 0.00002 2.06957 A22 2.05742 0.00000 0.00000 -0.00001 -0.00001 2.05741 A23 2.11590 -0.00000 0.00000 -0.00010 -0.00010 2.11580 A24 2.10950 0.00000 0.00000 0.00011 0.00011 2.10961 A25 2.08659 0.00002 0.00000 0.00114 0.00114 2.08773 A26 1.80453 0.00002 0.00000 0.00055 0.00055 1.80508 A27 1.80818 0.00002 0.00000 0.00157 0.00157 1.80976 A28 0.98317 0.00001 0.00000 -0.00026 -0.00026 0.98291 A29 1.34028 0.00001 0.00000 0.00012 0.00012 1.34040 A30 1.18834 0.00001 0.00000 -0.00073 -0.00073 1.18761 A31 0.80883 -0.00000 0.00000 -0.00002 -0.00002 0.80881 A32 1.95194 0.00000 0.00000 -0.00000 -0.00000 1.95194 A33 1.93634 -0.00000 0.00000 0.00002 0.00002 1.93635 A34 1.93776 0.00000 0.00000 0.00000 0.00000 1.93777 A35 1.85028 0.00000 0.00000 0.00000 0.00000 1.85029 A36 1.88399 -0.00000 0.00000 0.00000 0.00000 1.88399 A37 1.90038 0.00000 0.00000 -0.00003 -0.00003 1.90035 A38 2.14805 0.00004 0.00000 0.00048 0.00048 2.14854 A39 1.61672 -0.00001 0.00000 0.00008 0.00008 1.61680 A40 2.91436 0.00002 0.00000 -0.00024 -0.00024 2.91412 A41 2.12192 0.00000 0.00000 0.00005 0.00005 2.12197 A42 2.10163 0.00000 0.00000 -0.00009 -0.00009 2.10154 A43 1.75085 -0.00001 0.00000 0.00009 0.00009 1.75094 A44 2.05498 -0.00000 0.00000 0.00004 0.00004 2.05502 A45 1.51668 -0.00000 0.00000 -0.00027 -0.00027 1.51641 A46 1.52976 0.00000 0.00000 0.00019 0.00019 1.52995 A47 1.98882 -0.00001 0.00000 -0.00007 -0.00007 1.98875 A48 1.84758 0.00002 0.00000 0.00035 0.00035 1.84793 A49 1.90017 -0.00000 0.00000 -0.00010 -0.00009 1.90007 A50 1.91974 -0.00000 0.00000 0.00003 0.00003 1.91977 A51 1.92760 0.00001 0.00000 -0.00005 -0.00005 1.92755 A52 1.87513 -0.00001 0.00000 -0.00016 -0.00016 1.87496 A53 1.93437 -0.00000 0.00000 0.00003 0.00003 1.93440 A54 1.92976 0.00000 0.00000 -0.00002 -0.00002 1.92974 A55 1.92849 -0.00000 0.00000 -0.00003 -0.00003 1.92846 A56 1.89087 -0.00000 0.00000 -0.00002 -0.00002 1.89085 A57 1.88241 0.00000 0.00000 0.00003 0.00003 1.88244 A58 1.89662 0.00000 0.00000 0.00001 0.00001 1.89663 A59 1.74388 -0.00002 0.00000 -0.00119 -0.00119 1.74269 A60 1.33172 -0.00003 0.00000 -0.00089 -0.00089 1.33083 A61 2.48650 -0.00005 0.00000 -0.00100 -0.00100 2.48551 A62 3.14482 0.00002 0.00000 0.00067 0.00067 3.14548 A63 3.34535 -0.00002 0.00000 -0.00055 -0.00055 3.34479 D1 2.23519 0.00000 0.00000 -0.00020 -0.00020 2.23498 D2 -0.88811 0.00000 0.00000 -0.00047 -0.00047 -0.88858 D3 -1.98294 -0.00001 0.00000 -0.00040 -0.00040 -1.98334 D4 1.17695 -0.00001 0.00000 -0.00067 -0.00067 1.17628 D5 0.12013 -0.00000 0.00000 -0.00034 -0.00034 0.11979 D6 -3.00316 -0.00000 0.00000 -0.00061 -0.00061 -3.00377 D7 -0.77159 -0.00001 0.00000 -0.00006 -0.00006 -0.77165 D8 1.34214 -0.00001 0.00000 -0.00023 -0.00023 1.34191 D9 -2.90686 -0.00001 0.00000 -0.00011 -0.00011 -2.90697 D10 -3.12421 0.00000 0.00000 -0.00029 -0.00029 -3.12450 D11 0.01472 -0.00000 0.00000 -0.00026 -0.00026 0.01446 D12 -0.00116 0.00000 0.00000 -0.00002 -0.00002 -0.00119 D13 3.13777 0.00000 0.00000 0.00001 0.00001 3.13778 D14 3.12087 -0.00000 0.00000 0.00039 0.00039 3.12126 D15 0.00833 -0.00001 0.00000 0.00042 0.00042 0.00875 D16 -0.00264 -0.00000 0.00000 0.00013 0.00013 -0.00251 D17 -3.11518 -0.00001 0.00000 0.00015 0.00015 -3.11503 D18 0.00545 0.00000 0.00000 -0.00006 -0.00006 0.00539 D19 -3.13949 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D20 -3.13346 0.00000 0.00000 -0.00010 -0.00010 -3.13356 D21 0.00478 0.00000 0.00000 -0.00004 -0.00004 0.00473 D22 -0.00597 -0.00000 0.00000 0.00005 0.00005 -0.00592 D23 3.13426 -0.00000 0.00000 0.00007 0.00007 3.13433 D24 3.13897 -0.00000 0.00000 -0.00001 -0.00001 3.13897 D25 -0.00398 0.00000 0.00000 0.00001 0.00001 -0.00396 D26 0.00219 0.00000 0.00000 0.00006 0.00006 0.00225 D27 3.12623 0.00000 0.00000 -0.00004 -0.00004 3.12619 D28 -3.13805 -0.00000 0.00000 0.00004 0.00004 -3.13801 D29 -0.01402 0.00000 0.00000 -0.00006 -0.00006 -0.01408 D30 0.00214 0.00000 0.00000 -0.00014 -0.00014 0.00199 D31 3.11479 0.00001 0.00000 -0.00017 -0.00017 3.11462 D32 -3.12237 0.00000 0.00000 -0.00005 -0.00005 -3.12242 D33 -0.00972 0.00001 0.00000 -0.00008 -0.00008 -0.00980 D34 2.01232 0.00001 0.00000 0.00085 0.00085 2.01316 D35 -2.20898 0.00001 0.00000 0.00086 0.00086 -2.20812 D36 -0.09323 0.00001 0.00000 0.00084 0.00084 -0.09238 D37 -1.14657 0.00001 0.00000 0.00075 0.00075 -1.14582 D38 0.91532 0.00001 0.00000 0.00077 0.00077 0.91609 D39 3.03107 0.00001 0.00000 0.00075 0.00075 3.03182 D40 -1.56748 -0.00001 0.00000 -0.00092 -0.00092 -1.56841 D41 -1.14873 -0.00001 0.00000 -0.00118 -0.00118 -1.14991 D42 -1.98193 -0.00001 0.00000 -0.00138 -0.00138 -1.98331 D43 1.60402 -0.00002 0.00000 -0.00089 -0.00089 1.60313 D44 2.02278 -0.00002 0.00000 -0.00115 -0.00115 2.02163 D45 1.18958 -0.00002 0.00000 -0.00135 -0.00135 1.18823 D46 -3.13174 -0.00000 0.00000 -0.00128 -0.00128 -3.13302 D47 0.11446 -0.00002 0.00000 0.00148 0.00148 0.11595 D48 -0.20740 0.00001 0.00000 -0.00110 -0.00110 -0.20850 D49 3.03881 -0.00001 0.00000 0.00167 0.00167 3.04047 D50 0.28936 -0.00001 0.00000 0.00148 0.00148 0.29084 D51 -0.06215 -0.00001 0.00000 0.00186 0.00186 -0.06029 D52 0.77455 -0.00001 0.00000 0.00176 0.00176 0.77631 D53 1.04461 0.00000 0.00000 0.00028 0.00028 1.04489 D54 -2.30074 0.00002 0.00000 0.00084 0.00084 -2.29990 D55 2.72256 0.00001 0.00000 0.00195 0.00195 2.72451 D56 -0.15625 0.00000 0.00000 0.00014 0.00014 -0.15611 D57 -0.41578 -0.00001 0.00000 -0.00241 -0.00241 -0.41819 D58 -1.73583 -0.00001 0.00000 0.00203 0.00203 -1.73381 D59 0.37610 -0.00000 0.00000 0.00227 0.00227 0.37837 D60 2.38730 -0.00000 0.00000 0.00221 0.00221 2.38952 D61 -0.23632 0.00001 0.00000 0.00163 0.00163 -0.23469 D62 1.87562 0.00001 0.00000 0.00187 0.00187 1.87749 D63 -2.39636 0.00001 0.00000 0.00182 0.00182 -2.39455 D64 3.01118 -0.00000 0.00000 0.00163 0.00163 3.01281 D65 -1.16007 -0.00000 0.00000 0.00187 0.00187 -1.15820 D66 0.85113 -0.00000 0.00000 0.00182 0.00182 0.85295 D67 1.38185 0.00000 0.00000 0.00137 0.00137 1.38322 D68 -2.78941 0.00000 0.00000 0.00161 0.00161 -2.78779 D69 -0.77820 0.00000 0.00000 0.00156 0.00156 -0.77664 D70 -1.29919 0.00000 0.00000 0.00274 0.00274 -1.29646 D71 1.73922 0.00002 0.00000 0.00273 0.00273 1.74195 D72 -3.04815 0.00002 0.00000 0.00279 0.00279 -3.04536 D73 3.11528 0.00000 0.00000 -0.00055 -0.00055 3.11473 D74 -1.07082 0.00000 0.00000 -0.00057 -0.00057 -1.07138 D75 1.02962 0.00000 0.00000 -0.00059 -0.00059 1.02903 D76 1.04406 -0.00001 0.00000 -0.00098 -0.00098 1.04309 D77 3.14115 -0.00001 0.00000 -0.00099 -0.00099 3.14015 D78 -1.04160 -0.00001 0.00000 -0.00101 -0.00101 -1.04261 D79 -1.02275 0.00000 0.00000 -0.00077 -0.00077 -1.02351 D80 1.07434 -0.00000 0.00000 -0.00078 -0.00078 1.07355 D81 -3.10841 -0.00000 0.00000 -0.00080 -0.00080 -3.10921 D82 -0.36224 0.00001 0.00000 -0.00189 -0.00189 -0.36412 D83 1.79385 0.00000 0.00000 -0.00173 -0.00173 1.79211 D84 -2.39049 0.00000 0.00000 -0.00187 -0.00187 -2.39236 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006805 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-2.574182D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010179 0.137745 0.006957 2 6 0 0.014686 0.053943 1.510012 3 6 0 1.204405 -0.050975 2.222536 4 6 0 1.216540 -0.149265 3.612609 5 6 0 0.001945 -0.147960 4.296183 6 6 0 -1.210924 -0.044310 3.624137 7 6 0 -1.234458 0.061478 2.200639 8 8 0 -2.366894 0.129452 1.551894 9 6 0 -2.520230 -0.063208 4.366489 10 1 0 -3.055546 0.887192 4.272313 11 1 0 -3.189003 -0.827785 3.960415 12 1 0 -2.364806 -0.258281 5.431172 13 1 0 -0.002579 -0.230957 5.380506 14 1 0 2.153812 -0.228443 4.152325 15 1 0 2.145155 -0.058486 1.677036 16 1 0 -0.663942 -0.608393 -0.423123 17 1 0 -0.346763 1.110392 -0.347326 18 1 0 1.014361 -0.017281 -0.397176 19 6 0 -3.223280 2.047633 1.110761 20 6 0 -4.407120 1.439336 0.429334 21 6 0 -4.303359 1.420383 -1.094250 22 1 0 -5.181196 0.941550 -1.538091 23 1 0 -4.231374 2.436795 -1.486455 24 1 0 -3.420092 0.859970 -1.410631 25 1 0 -4.480218 0.416796 0.812152 26 1 0 -5.307375 1.971341 0.743652 27 1 0 -2.307552 2.233692 0.585564 28 1 0 -3.236224 2.221884 2.168905 29 35 0 -3.736243 4.499998 0.805107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505396 0.000000 3 C 2.524001 1.390729 0.000000 4 C 3.812927 2.430363 1.393597 0.000000 5 C 4.298739 2.793507 2.399027 1.393742 0.000000 6 C 3.822071 2.445670 2.792551 2.429759 1.390482 7 C 2.523327 1.427369 2.441551 2.836452 2.442102 8 O 2.835026 2.383145 3.638198 4.143094 3.635860 9 C 5.044688 3.820862 4.297626 3.813028 2.524577 10 H 5.305997 4.213187 4.819640 4.445241 3.228059 11 H 5.176567 4.128625 4.788077 4.471036 3.279794 12 H 5.934602 4.597279 4.803914 4.018096 2.627143 13 H 5.386199 3.881005 3.385554 2.149042 1.087504 14 H 4.681168 3.411367 2.157998 1.084455 2.158172 15 H 2.717681 2.139961 1.087492 2.148723 3.385452 16 H 1.093677 2.153192 3.286479 4.475952 4.788241 17 H 1.094973 2.167125 3.218553 4.439790 4.823611 18 H 1.093498 2.154481 2.626813 4.017048 4.803091 19 C 3.914245 3.823432 5.024400 5.549559 5.036827 20 C 4.624400 4.758104 6.076661 6.654505 6.075515 21 C 4.632972 5.224448 6.595561 7.422102 7.074752 22 H 5.475733 6.089004 7.476852 8.285567 7.879768 23 H 5.050414 5.717152 7.035148 7.897337 7.618455 24 H 3.781259 4.580123 5.951108 6.910126 6.730080 25 H 4.570544 4.563205 5.875622 6.373071 5.705016 26 H 5.672845 5.708595 6.977115 7.435681 6.730586 27 H 3.177996 3.316429 4.498135 5.221179 4.977423 28 H 4.422306 3.962641 4.988782 5.247259 4.541719 29 Br 5.805340 5.859502 6.865163 7.350359 6.911236 6 7 8 9 10 6 C 0.000000 7 C 1.427617 0.000000 8 O 2.379212 1.306867 0.000000 9 C 1.505233 2.521837 2.825345 0.000000 10 H 2.165747 2.879236 2.906732 1.094849 0.000000 11 H 2.153999 2.776301 2.719032 1.093952 1.748210 12 H 2.154670 3.437481 3.898607 1.093508 1.769798 13 H 2.140039 3.422660 4.514217 2.719363 3.434962 14 H 3.410915 3.920906 5.227534 4.681863 5.328833 15 H 3.880034 3.422036 4.517694 5.385071 5.888724 16 H 4.122825 2.767371 2.710194 5.165599 5.477560 17 H 4.225237 2.894883 2.941124 5.321780 5.359887 18 H 4.596040 3.436864 3.905546 5.931943 6.259900 19 C 3.839644 3.014642 2.146489 3.943311 3.371969 20 C 4.756432 3.886104 2.671790 4.617270 4.110973 21 C 5.828521 4.703304 3.523986 5.932981 5.535461 22 H 6.586622 5.507212 4.257677 6.553957 6.187257 23 H 6.434062 5.312090 4.246373 6.590523 6.078425 24 H 5.571986 4.296028 3.227915 5.919216 5.694689 25 H 4.336838 3.548114 2.257416 4.087208 3.771429 26 H 5.398236 4.728535 3.562617 5.003251 4.324068 27 H 3.952823 2.911789 2.316278 4.429038 3.995582 28 H 3.369744 2.945408 2.348342 3.250180 2.497673 29 Br 5.913959 5.282698 4.640526 5.914811 5.053438 11 12 13 14 15 11 H 0.000000 12 H 1.779540 0.000000 13 H 3.539232 2.362929 0.000000 14 H 5.379751 4.696196 2.481624 0.000000 15 H 5.853108 5.871389 4.284647 2.481132 0.000000 16 H 5.063543 6.106414 5.853373 5.386912 3.550223 17 H 5.512847 6.271906 5.892855 5.319043 3.416719 18 H 6.108501 6.741402 5.870387 4.694774 2.362784 19 C 4.048423 4.971939 5.813400 6.583674 5.794523 20 C 4.369459 5.663156 6.834030 7.725800 6.836120 21 C 5.643198 7.011208 7.946452 8.481759 7.172894 22 H 6.110070 7.611983 8.721230 9.356927 8.063035 23 H 6.435248 7.655134 8.494397 8.925802 7.542826 24 H 5.634718 7.012444 7.680434 7.949813 6.430335 25 H 3.623227 5.125041 6.429518 7.455431 6.698469 26 H 4.761320 5.966806 7.381829 8.492786 7.780206 27 H 4.641036 5.449140 5.863350 6.219941 5.125621 28 H 3.537261 4.189627 5.175642 6.244241 5.865259 29 Br 6.216165 6.776617 7.566801 8.261645 7.492054 16 17 18 19 20 16 H 0.000000 17 H 1.749448 0.000000 18 H 1.779547 1.768273 0.000000 19 C 3.994683 3.358391 4.949278 0.000000 20 C 4.351007 4.147036 5.674267 1.495274 0.000000 21 C 4.220391 4.038396 5.552561 2.534183 1.527231 22 H 4.904189 4.981784 6.372281 3.474661 2.172038 23 H 4.809410 4.259949 5.892941 2.813046 2.167040 24 H 3.275305 3.261699 4.632605 2.794046 2.166878 25 H 4.140155 4.348669 5.642809 2.080551 1.094295 26 H 5.438553 5.151615 6.724615 2.117555 1.091917 27 H 3.434582 2.444746 4.131315 1.071918 2.250244 28 H 4.620142 3.989464 5.446660 1.072474 2.238188 29 Br 6.086316 4.930123 6.664798 2.524014 3.155778 21 22 23 24 25 21 C 0.000000 22 H 1.094018 0.000000 23 H 1.091833 1.772170 0.000000 24 H 1.092850 1.767594 1.774911 0.000000 25 H 2.161674 2.508063 3.070165 2.502206 0.000000 26 H 2.165522 2.506540 2.519485 3.072119 1.762241 27 H 2.732488 3.799655 2.834715 2.666393 2.841291 28 H 3.525530 4.377670 3.794492 3.834279 2.578109 29 Br 3.662404 4.499002 3.123014 4.273084 4.150433 26 27 28 29 26 H 0.000000 27 H 3.015420 0.000000 28 H 2.526615 1.835631 0.000000 29 Br 2.977640 2.688029 2.701809 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 -1.667722 2.418785 -0.778619 2 6 0 -2.348015 1.092844 -0.565778 3 6 0 -3.481263 0.739580 -1.290402 4 6 0 -4.128861 -0.477262 -1.085405 5 6 0 -3.625145 -1.352122 -0.124465 6 6 0 -2.494514 -1.039853 0.622262 7 6 0 -1.820870 0.201987 0.417011 8 8 0 -0.774797 0.523497 1.131339 9 6 0 -1.966766 -1.980313 1.672378 10 1 0 -0.973681 -2.362542 1.414740 11 1 0 -1.853696 -1.469812 2.633282 12 1 0 -2.633957 -2.836787 1.803020 13 1 0 -4.125285 -2.301916 0.049941 14 1 0 -5.010452 -0.737329 -1.660909 15 1 0 -3.868905 1.434114 -2.032018 16 1 0 -1.529445 2.942974 0.171241 17 1 0 -0.667987 2.300992 -1.209454 18 1 0 -2.249381 3.053963 -1.452385 19 6 0 1.188643 0.026250 0.420659 20 6 0 1.849424 0.618449 1.624202 21 6 0 2.402458 2.024115 1.399061 22 1 0 2.849189 2.418068 2.316726 23 1 0 3.168120 2.014935 0.620744 24 1 0 1.603638 2.705521 1.095922 25 1 0 1.084463 0.638160 2.406460 26 1 0 2.641948 -0.054096 1.958673 27 1 0 0.932472 0.625013 -0.430733 28 1 0 0.869206 -0.997536 0.425347 29 35 0 3.214798 -0.719899 -0.886478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8387042 0.2423349 0.2332031 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 1035.0364343050 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000087 0.000022 -0.000124 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. SCF Done: E(RB3LYP) = -3078.38704580 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 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 0.000022304 0.000002851 -0.000009086 2 6 0.000000014 -0.000009204 0.000002742 3 6 -0.000000549 0.000001128 -0.000003186 4 6 -0.000002898 0.000008812 0.000004081 5 6 0.000005208 -0.000014130 0.000000325 6 6 -0.000005393 0.000015405 -0.000008679 7 6 0.000019248 -0.000023072 -0.000000046 8 8 -0.000044728 0.000027555 0.000041819 9 6 -0.000001500 0.000000734 -0.000000015 10 1 -0.000003375 -0.000001134 -0.000003988 11 1 0.000004971 -0.000004971 0.000005840 12 1 0.000000131 0.000008187 0.000000955 13 1 -0.000000364 0.000000614 -0.000000343 14 1 0.000000166 0.000000306 -0.000000128 15 1 -0.000000013 -0.000001135 0.000000540 16 1 -0.000000784 0.000003002 -0.000001290 17 1 -0.000027329 -0.000040271 -0.000002149 18 1 -0.000001928 -0.000004500 0.000003638 19 6 0.000065153 -0.000046369 -0.000075375 20 6 -0.000000907 -0.000005056 0.000016840 21 6 0.000004037 -0.000001793 0.000001199 22 1 -0.000000450 0.000001702 -0.000000178 23 1 -0.000001748 0.000001166 -0.000002323 24 1 -0.000000986 -0.000000016 0.000001212 25 1 -0.000009257 -0.000021943 -0.000024288 26 1 0.000000437 -0.000004852 0.000004846 27 1 0.000008637 0.000103545 0.000025251 28 1 -0.000002121 -0.000001698 0.000001522 29 35 -0.000025974 0.000005137 0.000020265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103545 RMS 0.000020218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046627 RMS 0.000008656 Search for a saddle point. Step number 29 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01045 0.00064 0.00110 0.00165 0.00588 Eigenvalues --- 0.00784 0.00875 0.01497 0.01588 0.01697 Eigenvalues --- 0.01852 0.02014 0.02163 0.02171 0.02175 Eigenvalues --- 0.02264 0.02351 0.02852 0.03256 0.03590 Eigenvalues --- 0.04049 0.04800 0.04953 0.05291 0.05547 Eigenvalues --- 0.05605 0.06715 0.06905 0.07066 0.07102 Eigenvalues --- 0.07511 0.08377 0.09611 0.11406 0.11591 Eigenvalues --- 0.12380 0.13203 0.14495 0.15938 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16322 0.18335 0.21462 Eigenvalues --- 0.22093 0.23561 0.24783 0.24941 0.28660 Eigenvalues --- 0.29662 0.30164 0.31161 0.31605 0.31707 Eigenvalues --- 0.32252 0.32735 0.34285 0.34291 0.34319 Eigenvalues --- 0.34497 0.34547 0.34572 0.34573 0.34587 Eigenvalues --- 0.34635 0.35195 0.35202 0.35520 0.37156 Eigenvalues --- 0.39632 0.43773 0.44977 0.46625 0.46768 Eigenvalues --- 0.59594 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D70 1 0.52958 -0.44047 0.24981 0.24180 -0.23663 D63 D66 D64 D71 D65 1 0.23657 -0.18520 -0.17996 0.17330 -0.17195 RFO step: Lambda0=6.590758649D-09 Lambda=-7.60477681D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201202 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000811 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 2.84479 -0.00001 0.00000 -0.00003 -0.00003 2.84476 R2 2.06675 -0.00000 0.00000 0.00006 0.00006 2.06681 R3 2.06920 -0.00000 0.00000 -0.00008 -0.00008 2.06912 R4 2.06641 -0.00000 0.00000 -0.00002 -0.00002 2.06639 R5 2.62810 -0.00000 0.00000 -0.00005 -0.00005 2.62805 R6 2.69734 -0.00001 0.00000 0.00004 0.00004 2.69738 R7 2.63352 0.00000 0.00000 0.00004 0.00004 2.63355 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.63379 -0.00000 0.00000 -0.00001 -0.00001 2.63378 R10 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62763 0.00000 0.00000 0.00003 0.00003 2.62766 R12 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 R13 2.69781 -0.00001 0.00000 -0.00003 -0.00003 2.69777 R14 2.84448 0.00000 0.00000 -0.00001 -0.00001 2.84447 R15 2.46962 0.00001 0.00000 -0.00004 -0.00004 2.46958 R16 4.05628 -0.00001 0.00000 0.00028 0.00028 4.05656 R17 4.26590 -0.00001 0.00000 0.00270 0.00270 4.26859 R18 4.37713 0.00003 0.00000 0.00004 0.00003 4.37716 R19 4.43772 -0.00001 0.00000 0.00060 0.00061 4.43833 R20 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 R21 2.06727 -0.00000 0.00000 0.00003 0.00003 2.06730 R22 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R23 4.61990 0.00002 0.00000 -0.00165 -0.00165 4.61825 R24 2.82566 0.00002 0.00000 -0.00007 -0.00007 2.82558 R25 2.02563 0.00001 0.00000 -0.00002 -0.00002 2.02561 R26 2.02668 0.00000 0.00000 -0.00001 -0.00001 2.02668 R27 4.76970 0.00001 0.00000 0.00032 0.00032 4.77002 R28 2.88605 -0.00000 0.00000 -0.00002 -0.00002 2.88603 R29 2.06792 -0.00000 0.00000 0.00001 0.00001 2.06793 R30 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06343 R31 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R32 2.06327 0.00000 0.00000 0.00001 0.00001 2.06328 R33 2.06519 -0.00000 0.00000 -0.00001 -0.00001 2.06517 A1 1.93531 0.00000 0.00000 0.00012 0.00012 1.93544 A2 1.95355 -0.00001 0.00000 -0.00045 -0.00046 1.95309 A3 1.93731 -0.00000 0.00000 0.00014 0.00015 1.93745 A4 1.85235 -0.00000 0.00000 -0.00012 -0.00011 1.85224 A5 1.90073 -0.00000 0.00000 -0.00006 -0.00006 1.90067 A6 1.88148 0.00001 0.00000 0.00037 0.00037 1.88185 A7 2.11566 0.00001 0.00000 0.00018 0.00018 2.11584 A8 2.07166 -0.00001 0.00000 -0.00022 -0.00022 2.07144 A9 2.09573 0.00000 0.00000 0.00004 0.00004 2.09577 A10 2.12212 -0.00000 0.00000 -0.00005 -0.00005 2.12207 A11 2.07551 0.00000 0.00000 0.00003 0.00003 2.07554 A12 2.08556 0.00000 0.00000 0.00002 0.00002 2.08557 A13 2.07324 -0.00000 0.00000 0.00001 0.00001 2.07325 A14 2.10494 0.00000 0.00000 -0.00000 -0.00000 2.10493 A15 2.10501 0.00000 0.00000 -0.00001 -0.00001 2.10500 A16 2.12136 -0.00000 0.00000 0.00003 0.00003 2.12139 A17 2.08585 0.00000 0.00000 -0.00001 -0.00001 2.08583 A18 2.07598 -0.00000 0.00000 -0.00002 -0.00002 2.07596 A19 2.09651 -0.00000 0.00000 -0.00004 -0.00004 2.09647 A20 2.11698 -0.00000 0.00000 -0.00000 -0.00000 2.11697 A21 2.06957 0.00000 0.00000 0.00004 0.00004 2.06961 A22 2.05741 0.00000 0.00000 0.00001 0.00001 2.05741 A23 2.11580 -0.00000 0.00000 -0.00017 -0.00017 2.11562 A24 2.10961 0.00000 0.00000 0.00016 0.00016 2.10977 A25 2.08773 0.00001 0.00000 0.00095 0.00096 2.08869 A26 1.80508 0.00001 0.00000 0.00036 0.00036 1.80544 A27 1.80976 0.00001 0.00000 0.00144 0.00145 1.81121 A28 0.98291 0.00001 0.00000 -0.00032 -0.00032 0.98259 A29 1.34040 0.00001 0.00000 -0.00005 -0.00005 1.34035 A30 1.18761 0.00001 0.00000 -0.00068 -0.00068 1.18693 A31 0.80881 -0.00000 0.00000 -0.00006 -0.00006 0.80875 A32 1.95194 0.00000 0.00000 0.00000 0.00000 1.95194 A33 1.93635 -0.00000 0.00000 0.00004 0.00004 1.93640 A34 1.93777 -0.00000 0.00000 -0.00000 -0.00000 1.93776 A35 1.85029 0.00000 0.00000 -0.00000 -0.00000 1.85028 A36 1.88399 -0.00000 0.00000 0.00002 0.00002 1.88401 A37 1.90035 -0.00000 0.00000 -0.00006 -0.00006 1.90030 A38 2.14854 0.00003 0.00000 0.00422 0.00421 2.15275 A39 1.61680 -0.00001 0.00000 0.00023 0.00023 1.61703 A40 2.91412 0.00003 0.00000 -0.00035 -0.00035 2.91377 A41 2.12197 0.00000 0.00000 0.00003 0.00004 2.12201 A42 2.10154 0.00000 0.00000 -0.00004 -0.00004 2.10150 A43 1.75094 -0.00002 0.00000 0.00009 0.00009 1.75103 A44 2.05502 -0.00000 0.00000 0.00004 0.00004 2.05506 A45 1.51641 0.00000 0.00000 -0.00033 -0.00033 1.51608 A46 1.52995 0.00001 0.00000 -0.00007 -0.00007 1.52988 A47 1.98875 -0.00001 0.00000 -0.00005 -0.00005 1.98870 A48 1.84793 0.00002 0.00000 0.00027 0.00027 1.84820 A49 1.90007 0.00000 0.00000 -0.00009 -0.00009 1.89999 A50 1.91977 -0.00000 0.00000 0.00005 0.00005 1.91982 A51 1.92755 0.00001 0.00000 -0.00003 -0.00003 1.92752 A52 1.87496 -0.00001 0.00000 -0.00016 -0.00016 1.87480 A53 1.93440 -0.00000 0.00000 0.00003 0.00003 1.93443 A54 1.92974 0.00000 0.00000 -0.00002 -0.00002 1.92972 A55 1.92846 -0.00000 0.00000 -0.00002 -0.00002 1.92844 A56 1.89085 -0.00000 0.00000 -0.00001 -0.00001 1.89084 A57 1.88244 0.00000 0.00000 0.00002 0.00002 1.88246 A58 1.89663 0.00000 0.00000 0.00001 0.00001 1.89664 A59 1.74269 -0.00001 0.00000 -0.00102 -0.00102 1.74167 A60 1.33083 -0.00003 0.00000 -0.00212 -0.00212 1.32871 A61 2.48551 -0.00005 0.00000 -0.00280 -0.00281 2.48270 A62 3.14548 0.00001 0.00000 0.00031 0.00031 3.14579 A63 3.34479 -0.00001 0.00000 -0.00076 -0.00077 3.34403 D1 2.23498 0.00000 0.00000 -0.00440 -0.00440 2.23058 D2 -0.88858 0.00000 0.00000 -0.00466 -0.00466 -0.89324 D3 -1.98334 -0.00001 0.00000 -0.00476 -0.00476 -1.98810 D4 1.17628 -0.00001 0.00000 -0.00502 -0.00502 1.17127 D5 0.11979 0.00000 0.00000 -0.00450 -0.00450 0.11529 D6 -3.00377 0.00000 0.00000 -0.00476 -0.00476 -3.00853 D7 -0.77165 0.00000 0.00000 0.00526 0.00527 -0.76638 D8 1.34191 -0.00000 0.00000 0.00507 0.00508 1.34699 D9 -2.90697 0.00000 0.00000 0.00512 0.00512 -2.90184 D10 -3.12450 0.00000 0.00000 -0.00022 -0.00022 -3.12472 D11 0.01446 0.00000 0.00000 -0.00016 -0.00016 0.01430 D12 -0.00119 0.00000 0.00000 0.00004 0.00004 -0.00115 D13 3.13778 0.00000 0.00000 0.00010 0.00010 3.13787 D14 3.12126 -0.00000 0.00000 0.00039 0.00040 3.12166 D15 0.00875 -0.00001 0.00000 0.00042 0.00042 0.00917 D16 -0.00251 -0.00000 0.00000 0.00014 0.00014 -0.00237 D17 -3.11503 -0.00001 0.00000 0.00016 0.00016 -3.11486 D18 0.00539 0.00000 0.00000 -0.00014 -0.00014 0.00525 D19 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13951 D20 -3.13356 0.00000 0.00000 -0.00020 -0.00020 -3.13376 D21 0.00473 0.00000 0.00000 -0.00006 -0.00006 0.00467 D22 -0.00592 -0.00000 0.00000 0.00006 0.00006 -0.00586 D23 3.13433 -0.00000 0.00000 0.00012 0.00012 3.13445 D24 3.13897 -0.00000 0.00000 -0.00008 -0.00008 3.13889 D25 -0.00396 0.00000 0.00000 -0.00002 -0.00002 -0.00398 D26 0.00225 0.00000 0.00000 0.00012 0.00012 0.00237 D27 3.12619 0.00000 0.00000 -0.00006 -0.00006 3.12613 D28 -3.13801 -0.00000 0.00000 0.00006 0.00006 -3.13795 D29 -0.01408 0.00000 0.00000 -0.00012 -0.00012 -0.01420 D30 0.00199 0.00000 0.00000 -0.00022 -0.00022 0.00178 D31 3.11462 0.00001 0.00000 -0.00025 -0.00025 3.11437 D32 -3.12242 -0.00000 0.00000 -0.00004 -0.00004 -3.12246 D33 -0.00980 0.00000 0.00000 -0.00007 -0.00007 -0.00987 D34 2.01316 0.00001 0.00000 0.00161 0.00161 2.01477 D35 -2.20812 0.00001 0.00000 0.00164 0.00164 -2.20648 D36 -0.09238 0.00001 0.00000 0.00159 0.00159 -0.09080 D37 -1.14582 0.00001 0.00000 0.00143 0.00143 -1.14439 D38 0.91609 0.00001 0.00000 0.00146 0.00146 0.91754 D39 3.03182 0.00001 0.00000 0.00141 0.00141 3.03323 D40 -1.56841 -0.00001 0.00000 -0.00120 -0.00120 -1.56960 D41 -1.14991 -0.00001 0.00000 -0.00157 -0.00157 -1.15148 D42 -1.98331 -0.00001 0.00000 -0.00169 -0.00169 -1.98500 D43 1.60313 -0.00001 0.00000 -0.00117 -0.00117 1.60197 D44 2.02163 -0.00001 0.00000 -0.00154 -0.00154 2.02009 D45 1.18823 -0.00002 0.00000 -0.00167 -0.00166 1.18656 D46 -3.13302 -0.00000 0.00000 -0.00146 -0.00147 -3.13449 D47 0.11595 -0.00002 0.00000 -0.00025 -0.00025 0.11570 D48 -0.20850 0.00001 0.00000 -0.00089 -0.00089 -0.20939 D49 3.04047 -0.00001 0.00000 0.00032 0.00033 3.04080 D50 0.29084 -0.00001 0.00000 0.00120 0.00120 0.29204 D51 -0.06029 -0.00001 0.00000 0.00152 0.00152 -0.05877 D52 0.77631 -0.00001 0.00000 0.00144 0.00144 0.77775 D53 1.04489 0.00001 0.00000 0.00187 0.00186 1.04676 D54 -2.29990 0.00002 0.00000 0.00263 0.00263 -2.29727 D55 2.72451 0.00001 0.00000 0.00353 0.00353 2.72805 D56 -0.15611 -0.00001 0.00000 -0.00427 -0.00427 -0.16038 D57 -0.41819 -0.00001 0.00000 -0.00866 -0.00866 -0.42686 D58 -1.73381 -0.00001 0.00000 0.00165 0.00165 -1.73215 D59 0.37837 -0.00001 0.00000 0.00187 0.00188 0.38024 D60 2.38952 -0.00001 0.00000 0.00178 0.00178 2.39130 D61 -0.23469 0.00001 0.00000 0.00166 0.00166 -0.23302 D62 1.87749 0.00001 0.00000 0.00189 0.00189 1.87937 D63 -2.39455 0.00001 0.00000 0.00180 0.00179 -2.39275 D64 3.01281 -0.00000 0.00000 0.00129 0.00129 3.01410 D65 -1.15820 -0.00000 0.00000 0.00152 0.00152 -1.15669 D66 0.85295 -0.00000 0.00000 0.00142 0.00142 0.85437 D67 1.38322 -0.00000 0.00000 0.00134 0.00134 1.38456 D68 -2.78779 -0.00000 0.00000 0.00156 0.00156 -2.78623 D69 -0.77664 0.00000 0.00000 0.00147 0.00147 -0.77517 D70 -1.29646 0.00000 0.00000 0.00427 0.00427 -1.29219 D71 1.74195 0.00001 0.00000 0.00463 0.00462 1.74657 D72 -3.04536 0.00002 0.00000 0.00437 0.00436 -3.04099 D73 3.11473 0.00001 0.00000 -0.00047 -0.00047 3.11427 D74 -1.07138 0.00000 0.00000 -0.00048 -0.00048 -1.07187 D75 1.02903 0.00000 0.00000 -0.00050 -0.00050 1.02854 D76 1.04309 -0.00000 0.00000 -0.00082 -0.00082 1.04226 D77 3.14015 -0.00001 0.00000 -0.00084 -0.00084 3.13932 D78 -1.04261 -0.00001 0.00000 -0.00085 -0.00085 -1.04347 D79 -1.02351 0.00000 0.00000 -0.00063 -0.00063 -1.02415 D80 1.07355 0.00000 0.00000 -0.00065 -0.00065 1.07290 D81 -3.10921 0.00000 0.00000 -0.00067 -0.00067 -3.10988 D82 -0.36412 0.00001 0.00000 -0.00151 -0.00151 -0.36563 D83 1.79211 0.00000 0.00000 -0.00137 -0.00137 1.79075 D84 -2.39236 0.00000 0.00000 -0.00147 -0.00147 -2.39383 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010041 0.001800 NO RMS Displacement 0.002016 0.001200 NO Predicted change in Energy=-3.767324D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009150 0.137503 0.006749 2 6 0 0.014442 0.053374 1.509768 3 6 0 1.204349 -0.052293 2.221819 4 6 0 1.216894 -0.150615 3.611907 5 6 0 0.002550 -0.148392 4.295913 6 6 0 -1.210516 -0.043877 3.624325 7 6 0 -1.234475 0.061726 2.200839 8 8 0 -2.366967 0.130239 1.552295 9 6 0 -2.519542 -0.061867 4.367181 10 1 0 -3.054975 0.888343 4.271889 11 1 0 -3.188426 -0.827081 3.962454 12 1 0 -2.363708 -0.255474 5.432071 13 1 0 -0.001630 -0.231289 5.380245 14 1 0 2.154301 -0.230393 4.151300 15 1 0 2.144904 -0.060325 1.675989 16 1 0 -0.662181 -0.611132 -0.423436 17 1 0 -0.352076 1.108819 -0.346716 18 1 0 1.013756 -0.013397 -0.397864 19 6 0 -3.225087 2.047997 1.111966 20 6 0 -4.407490 1.439338 0.428455 21 6 0 -4.300789 1.420114 -1.094914 22 1 0 -5.177441 0.940603 -1.540357 23 1 0 -4.228742 2.436500 -1.487191 24 1 0 -3.416527 0.860243 -1.409445 25 1 0 -4.481489 0.416889 0.811355 26 1 0 -5.308374 1.971378 0.740913 27 1 0 -2.308894 2.235522 0.588122 28 1 0 -3.239648 2.221362 2.170232 29 35 0 -3.739467 4.500421 0.807780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505381 0.000000 3 C 2.524095 1.390705 0.000000 4 C 3.812980 2.430326 1.393617 0.000000 5 C 4.298687 2.793466 2.399047 1.393736 0.000000 6 C 3.821955 2.445676 2.792610 2.429787 1.390497 7 C 2.523168 1.427390 2.441578 2.836442 2.442072 8 O 2.834554 2.383029 3.638114 4.143058 3.635888 9 C 5.044542 3.820886 4.297678 3.813039 2.524582 10 H 5.305096 4.212814 4.819692 4.445658 3.228600 11 H 5.177115 4.129072 4.788171 4.470719 3.279350 12 H 5.934560 4.597330 4.803960 4.018046 2.627070 13 H 5.386148 3.880964 3.385570 2.149030 1.087504 14 H 4.681273 3.411335 2.158014 1.084455 2.158164 15 H 2.717893 2.139959 1.087492 2.148752 3.385475 16 H 1.093709 2.153292 3.285362 4.475152 4.788345 17 H 1.094932 2.166756 3.219939 4.440555 4.822898 18 H 1.093488 2.154564 2.626894 4.017257 4.803364 19 C 3.915582 3.825090 5.026221 5.551107 5.037786 20 C 4.623778 4.758531 6.077323 6.655524 6.076724 21 C 4.629723 5.222410 6.593576 7.420658 7.073893 22 H 5.471676 6.086550 7.474427 8.283966 7.879103 23 H 5.047472 5.715388 7.033443 7.896132 7.617729 24 H 3.776668 4.576504 5.947377 6.906836 6.727447 25 H 4.570699 4.564354 5.876929 6.374693 5.706864 26 H 5.672580 5.709838 6.978817 7.438049 6.733303 27 H 3.180096 3.317995 4.499549 5.221887 4.977303 28 H 4.424683 3.965537 4.992122 5.250282 4.543798 29 Br 5.807654 5.861813 6.867899 7.352604 6.912397 6 7 8 9 10 6 C 0.000000 7 C 1.427599 0.000000 8 O 2.379286 1.306844 0.000000 9 C 1.505227 2.521847 2.825556 0.000000 10 H 2.165734 2.878674 2.905902 1.094837 0.000000 11 H 2.154035 2.776903 2.720317 1.093966 1.748209 12 H 2.154662 3.437534 3.898902 1.093507 1.769799 13 H 2.140043 3.422629 4.514280 2.719354 3.435833 14 H 3.410936 3.920897 5.227499 4.681860 5.329416 15 H 3.880094 3.422070 4.517587 5.385126 5.888753 16 H 4.123933 2.768949 2.712829 5.167349 5.479047 17 H 4.223126 2.892243 2.936604 5.318763 5.355911 18 H 4.596338 3.437069 3.905514 5.932301 6.258937 19 C 3.840102 3.015535 2.146638 3.942809 3.370288 20 C 4.757537 3.886796 2.672170 4.618607 4.111554 21 C 5.827888 4.702073 3.522948 5.933261 5.535106 22 H 6.586322 5.505993 4.256754 6.555027 6.187875 23 H 6.433471 5.311003 4.245412 6.590665 6.077953 24 H 5.569808 4.293382 3.225893 5.918131 5.692895 25 H 4.338707 3.549636 2.258842 4.089296 3.772599 26 H 5.400719 4.730202 3.563708 5.006145 4.326495 27 H 3.952294 2.912151 2.316294 4.427602 3.992702 28 H 3.370916 2.947148 2.348662 3.249349 2.495597 29 Br 5.914319 5.283713 4.640749 5.913715 5.051306 11 12 13 14 15 11 H 0.000000 12 H 1.779513 0.000000 13 H 3.538469 2.362770 0.000000 14 H 5.379259 4.696105 2.481602 0.000000 15 H 5.853225 5.871440 4.284665 2.481164 0.000000 16 H 5.066022 6.108080 5.853488 5.385698 3.548337 17 H 5.510130 6.269157 5.892095 5.320485 3.419523 18 H 6.110056 6.741958 5.870693 4.694978 2.362745 19 C 4.048789 4.971041 5.814123 6.585319 5.796546 20 C 4.371719 5.664415 6.835409 7.726880 6.836607 21 C 5.644839 7.011519 7.945916 8.480278 7.170534 22 H 6.112432 7.613307 8.721072 9.355246 8.059992 23 H 6.436758 7.655145 8.493954 8.924580 7.540769 24 H 5.635281 7.011389 7.678076 7.946414 6.426263 25 H 3.626141 5.127191 6.431488 7.457072 6.699583 26 H 4.764859 5.969664 7.384895 8.495296 7.781615 27 H 4.641038 5.447193 5.862856 6.220698 5.127444 28 H 3.536621 4.188267 5.177301 6.247433 5.868882 29 Br 6.215939 6.774608 7.567559 8.264153 7.495333 16 17 18 19 20 16 H 0.000000 17 H 1.749367 0.000000 18 H 1.779524 1.768469 0.000000 19 C 3.999614 3.356188 4.949417 0.000000 20 C 4.354019 4.142042 5.673020 1.495235 0.000000 21 C 4.220938 4.031010 5.548444 2.534106 1.527222 22 H 4.903363 4.973653 6.367600 3.474598 2.172046 23 H 4.810405 4.253464 5.888329 2.813161 2.167021 24 H 3.274688 3.253005 4.627521 2.793729 2.166849 25 H 4.143507 4.344186 5.643145 2.080727 1.094300 26 H 5.441707 5.147022 6.723502 2.117460 1.091920 27 H 3.440691 2.443873 4.131563 1.071909 2.250223 28 H 4.625308 3.988840 5.448001 1.072471 2.238125 29 Br 6.092091 4.930542 6.664929 2.524184 3.156005 21 22 23 24 25 21 C 0.000000 22 H 1.094015 0.000000 23 H 1.091839 1.772164 0.000000 24 H 1.092843 1.767601 1.774916 0.000000 25 H 2.161706 2.507823 3.070183 2.502530 0.000000 26 H 2.165497 2.506758 2.519204 3.072091 1.762140 27 H 2.732242 3.799447 2.834277 2.666180 2.842082 28 H 3.525506 4.377654 3.794909 3.833799 2.577759 29 Br 3.663826 4.500425 3.125068 4.274492 4.150403 26 27 28 29 26 H 0.000000 27 H 3.014962 0.000000 28 H 2.526870 1.835641 0.000000 29 Br 2.976911 2.687854 2.701890 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 -1.669100 2.418089 -0.779732 2 6 0 -2.349234 1.092210 -0.566108 3 6 0 -3.482846 0.738467 -1.289882 4 6 0 -4.129943 -0.478534 -1.084107 5 6 0 -3.625215 -1.353058 -0.123401 6 6 0 -2.494104 -1.040327 0.622434 7 6 0 -1.821116 0.201741 0.416542 8 8 0 -0.774770 0.524022 1.130080 9 6 0 -1.965338 -1.980425 1.672353 10 1 0 -0.971666 -2.361182 1.414850 11 1 0 -1.853242 -1.470152 2.633506 12 1 0 -2.631389 -2.837857 1.802521 13 1 0 -4.124896 -2.303001 0.051508 14 1 0 -5.011850 -0.739020 -1.658937 15 1 0 -3.871161 1.432668 -2.031457 16 1 0 -1.534273 2.944675 0.169336 17 1 0 -0.667810 2.299444 -1.206602 18 1 0 -2.248748 3.051401 -1.456961 19 6 0 1.189321 0.026516 0.420931 20 6 0 1.849733 0.622326 1.622844 21 6 0 2.399687 2.028689 1.394589 22 1 0 2.845862 2.425540 2.311272 23 1 0 3.165139 2.019490 0.616057 24 1 0 1.599312 2.707719 1.090246 25 1 0 1.085557 0.641849 2.405881 26 1 0 2.643949 -0.047953 1.957859 27 1 0 0.932655 0.622824 -0.432021 28 1 0 0.870942 -0.997581 0.428243 29 35 0 3.215963 -0.721006 -0.884992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8388039 0.2423080 0.2330788 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 1034.9764496061 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000543 0.000002 -0.000149 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38704637 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 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 0.000006661 0.000007233 0.000014288 2 6 -0.000010939 -0.000000504 0.000003288 3 6 0.000002224 -0.000002802 0.000000858 4 6 -0.000001337 0.000010093 0.000000499 5 6 0.000001655 -0.000011046 0.000000318 6 6 -0.000002232 0.000007100 -0.000005372 7 6 0.000030127 -0.000008270 -0.000011345 8 8 -0.000098092 0.000009568 0.000035424 9 6 -0.000002731 0.000002167 0.000000500 10 1 -0.000002087 -0.000000567 -0.000002366 11 1 0.000004463 -0.000003226 0.000004156 12 1 0.000000023 0.000005751 0.000000441 13 1 -0.000000352 0.000000190 -0.000000329 14 1 0.000000095 0.000000714 -0.000000082 15 1 -0.000000132 -0.000000617 0.000000354 16 1 0.000000954 0.000003450 -0.000003317 17 1 -0.000008719 -0.000041741 -0.000032072 18 1 0.000000060 -0.000003322 0.000006092 19 6 0.000088287 -0.000025604 -0.000064946 20 6 -0.000018297 -0.000013093 0.000019358 21 6 0.000006443 -0.000000708 0.000001814 22 1 -0.000001714 0.000004734 -0.000000733 23 1 -0.000000273 0.000001832 -0.000002844 24 1 -0.000002879 -0.000002209 0.000001765 25 1 0.000022048 -0.000027648 -0.000020139 26 1 0.000000328 -0.000007095 0.000005178 27 1 0.000014205 0.000098785 0.000030058 28 1 0.000002788 -0.000005497 0.000002993 29 35 -0.000030579 0.000002333 0.000016163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098785 RMS 0.000022322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045134 RMS 0.000009414 Search for a saddle point. Step number 30 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01045 0.00046 0.00100 0.00145 0.00444 Eigenvalues --- 0.00776 0.00904 0.01497 0.01587 0.01697 Eigenvalues --- 0.01838 0.02013 0.02163 0.02172 0.02175 Eigenvalues --- 0.02267 0.02351 0.02870 0.03258 0.03586 Eigenvalues --- 0.04046 0.04803 0.04953 0.05286 0.05547 Eigenvalues --- 0.05605 0.06702 0.06900 0.07066 0.07102 Eigenvalues --- 0.07511 0.08377 0.09512 0.11403 0.11590 Eigenvalues --- 0.12369 0.13187 0.14499 0.15937 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16314 0.18323 0.21460 Eigenvalues --- 0.22093 0.23561 0.24783 0.24941 0.28655 Eigenvalues --- 0.29661 0.30164 0.31161 0.31604 0.31707 Eigenvalues --- 0.32249 0.32737 0.34285 0.34291 0.34319 Eigenvalues --- 0.34497 0.34547 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37155 Eigenvalues --- 0.39631 0.43773 0.44977 0.46625 0.46767 Eigenvalues --- 0.59591 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53244 -0.43742 0.25148 0.24261 0.23752 D70 D66 D71 D64 D65 1 -0.23048 -0.18747 0.18263 -0.18239 -0.17351 RFO step: Lambda0=1.087303872D-08 Lambda=-1.05625207D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00295636 RMS(Int)= 0.00001323 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84476 -0.00001 0.00000 -0.00004 -0.00003 2.84473 R2 2.06681 -0.00000 0.00000 0.00009 0.00009 2.06690 R3 2.06912 -0.00000 0.00000 -0.00014 -0.00013 2.06899 R4 2.06639 -0.00000 0.00000 -0.00003 -0.00003 2.06636 R5 2.62805 0.00000 0.00000 -0.00006 -0.00006 2.62799 R6 2.69738 -0.00002 0.00000 0.00002 0.00003 2.69740 R7 2.63355 -0.00000 0.00000 0.00005 0.00005 2.63360 R8 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R9 2.63378 -0.00000 0.00000 -0.00002 -0.00002 2.63376 R10 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62766 0.00000 0.00000 0.00004 0.00004 2.62770 R12 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 R13 2.69777 -0.00000 0.00000 -0.00005 -0.00006 2.69772 R14 2.84447 0.00000 0.00000 0.00000 0.00000 2.84447 R15 2.46958 0.00001 0.00000 -0.00002 -0.00001 2.46956 R16 4.05656 -0.00002 0.00000 0.00061 0.00061 4.05717 R17 4.26859 -0.00003 0.00000 0.00161 0.00161 4.27020 R18 4.37716 0.00004 0.00000 0.00151 0.00150 4.37866 R19 4.43833 -0.00001 0.00000 -0.00009 -0.00008 4.43825 R20 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06893 R21 2.06730 -0.00000 0.00000 0.00001 0.00001 2.06731 R22 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R23 4.61825 0.00002 0.00000 -0.00457 -0.00458 4.61367 R24 2.82558 0.00003 0.00000 -0.00004 -0.00004 2.82554 R25 2.02561 0.00001 0.00000 0.00004 0.00004 2.02565 R26 2.02668 0.00000 0.00000 -0.00003 -0.00002 2.02665 R27 4.77002 0.00001 0.00000 0.00013 0.00013 4.77014 R28 2.88603 -0.00000 0.00000 -0.00001 -0.00001 2.88602 R29 2.06793 -0.00001 0.00000 -0.00001 -0.00002 2.06791 R30 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R31 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06738 R32 2.06328 0.00000 0.00000 0.00001 0.00001 2.06329 R33 2.06517 -0.00000 0.00000 -0.00001 -0.00001 2.06516 A1 1.93544 0.00000 0.00000 0.00020 0.00020 1.93563 A2 1.95309 0.00000 0.00000 -0.00063 -0.00065 1.95244 A3 1.93745 -0.00000 0.00000 0.00018 0.00019 1.93764 A4 1.85224 -0.00000 0.00000 -0.00023 -0.00021 1.85203 A5 1.90067 0.00000 0.00000 -0.00011 -0.00011 1.90056 A6 1.88185 0.00000 0.00000 0.00059 0.00059 1.88244 A7 2.11584 0.00000 0.00000 0.00023 0.00024 2.11608 A8 2.07144 -0.00001 0.00000 -0.00028 -0.00029 2.07115 A9 2.09577 0.00000 0.00000 0.00006 0.00006 2.09583 A10 2.12207 -0.00000 0.00000 -0.00007 -0.00007 2.12200 A11 2.07554 0.00000 0.00000 0.00005 0.00005 2.07559 A12 2.08557 0.00000 0.00000 0.00002 0.00002 2.08560 A13 2.07325 -0.00000 0.00000 0.00001 0.00002 2.07326 A14 2.10493 0.00000 0.00000 -0.00001 -0.00001 2.10493 A15 2.10500 0.00000 0.00000 -0.00001 -0.00001 2.10499 A16 2.12139 -0.00000 0.00000 0.00004 0.00004 2.12143 A17 2.08583 0.00000 0.00000 -0.00001 -0.00001 2.08582 A18 2.07596 0.00000 0.00000 -0.00002 -0.00002 2.07594 A19 2.09647 0.00000 0.00000 -0.00006 -0.00006 2.09641 A20 2.11697 -0.00000 0.00000 -0.00003 -0.00003 2.11695 A21 2.06961 0.00000 0.00000 0.00008 0.00008 2.06969 A22 2.05741 0.00000 0.00000 0.00001 0.00002 2.05743 A23 2.11562 0.00000 0.00000 -0.00023 -0.00024 2.11538 A24 2.10977 -0.00000 0.00000 0.00022 0.00023 2.11000 A25 2.08869 -0.00000 0.00000 -0.00003 -0.00001 2.08868 A26 1.80544 -0.00000 0.00000 -0.00075 -0.00075 1.80469 A27 1.81121 -0.00000 0.00000 0.00078 0.00080 1.81201 A28 0.98259 0.00002 0.00000 -0.00023 -0.00023 0.98236 A29 1.34035 0.00001 0.00000 -0.00022 -0.00021 1.34014 A30 1.18693 0.00002 0.00000 -0.00034 -0.00035 1.18658 A31 0.80875 0.00000 0.00000 -0.00014 -0.00014 0.80861 A32 1.95194 0.00000 0.00000 0.00002 0.00002 1.95196 A33 1.93640 -0.00000 0.00000 0.00001 0.00001 1.93641 A34 1.93776 0.00000 0.00000 -0.00001 -0.00001 1.93776 A35 1.85028 0.00000 0.00000 0.00003 0.00003 1.85031 A36 1.88401 -0.00000 0.00000 -0.00003 -0.00003 1.88398 A37 1.90030 0.00000 0.00000 -0.00004 -0.00004 1.90026 A38 2.15275 0.00001 0.00000 0.00675 0.00673 2.15948 A39 1.61703 -0.00002 0.00000 0.00010 0.00010 1.61713 A40 2.91377 0.00005 0.00000 -0.00009 -0.00009 2.91369 A41 2.12201 -0.00000 0.00000 0.00002 0.00004 2.12205 A42 2.10150 -0.00000 0.00000 0.00003 0.00003 2.10153 A43 1.75103 -0.00002 0.00000 0.00005 0.00005 1.75108 A44 2.05506 0.00000 0.00000 -0.00002 -0.00004 2.05502 A45 1.51608 0.00001 0.00000 -0.00012 -0.00012 1.51597 A46 1.52988 0.00001 0.00000 -0.00022 -0.00022 1.52966 A47 1.98870 -0.00001 0.00000 -0.00007 -0.00007 1.98864 A48 1.84820 0.00002 0.00000 0.00021 0.00021 1.84841 A49 1.89999 0.00000 0.00000 -0.00005 -0.00005 1.89993 A50 1.91982 -0.00000 0.00000 0.00005 0.00004 1.91987 A51 1.92752 0.00001 0.00000 -0.00003 -0.00003 1.92749 A52 1.87480 -0.00001 0.00000 -0.00010 -0.00010 1.87470 A53 1.93443 0.00000 0.00000 0.00002 0.00002 1.93444 A54 1.92972 0.00000 0.00000 0.00000 0.00000 1.92972 A55 1.92844 -0.00000 0.00000 -0.00001 -0.00001 1.92842 A56 1.89084 -0.00000 0.00000 -0.00004 -0.00004 1.89080 A57 1.88246 0.00000 0.00000 0.00002 0.00002 1.88248 A58 1.89664 0.00000 0.00000 0.00002 0.00002 1.89666 A59 1.74167 -0.00001 0.00000 -0.00044 -0.00044 1.74123 A60 1.32871 -0.00002 0.00000 -0.00313 -0.00314 1.32557 A61 2.48270 -0.00004 0.00000 -0.00483 -0.00485 2.47785 A62 3.14579 0.00001 0.00000 -0.00097 -0.00096 3.14483 A63 3.34403 -0.00001 0.00000 -0.00149 -0.00150 3.34253 D1 2.23058 0.00000 0.00000 -0.00686 -0.00685 2.22373 D2 -0.89324 0.00000 0.00000 -0.00717 -0.00716 -0.90040 D3 -1.98810 0.00000 0.00000 -0.00743 -0.00741 -1.99551 D4 1.17127 0.00000 0.00000 -0.00773 -0.00772 1.16354 D5 0.11529 0.00000 0.00000 -0.00698 -0.00698 0.10831 D6 -3.00853 0.00000 0.00000 -0.00729 -0.00729 -3.01582 D7 -0.76638 0.00001 0.00000 0.01001 0.01003 -0.75636 D8 1.34699 0.00001 0.00000 0.00974 0.00975 1.35674 D9 -2.90184 0.00001 0.00000 0.00979 0.00981 -2.89204 D10 -3.12472 0.00000 0.00000 -0.00016 -0.00017 -3.12489 D11 0.01430 0.00000 0.00000 -0.00010 -0.00011 0.01419 D12 -0.00115 -0.00000 0.00000 0.00014 0.00014 -0.00101 D13 3.13787 -0.00000 0.00000 0.00020 0.00020 3.13808 D14 3.12166 -0.00000 0.00000 0.00033 0.00034 3.12199 D15 0.00917 -0.00000 0.00000 0.00027 0.00028 0.00945 D16 -0.00237 -0.00000 0.00000 0.00002 0.00003 -0.00235 D17 -3.11486 -0.00000 0.00000 -0.00004 -0.00003 -3.11489 D18 0.00525 0.00000 0.00000 -0.00016 -0.00016 0.00509 D19 -3.13951 0.00000 0.00000 -0.00001 -0.00001 -3.13952 D20 -3.13376 0.00000 0.00000 -0.00022 -0.00022 -3.13398 D21 0.00467 -0.00000 0.00000 -0.00007 -0.00007 0.00460 D22 -0.00586 -0.00000 0.00000 0.00001 0.00001 -0.00585 D23 3.13445 -0.00000 0.00000 0.00010 0.00010 3.13456 D24 3.13889 -0.00000 0.00000 -0.00014 -0.00014 3.13875 D25 -0.00398 0.00000 0.00000 -0.00005 -0.00005 -0.00403 D26 0.00237 0.00000 0.00000 0.00016 0.00016 0.00253 D27 3.12613 0.00000 0.00000 -0.00001 -0.00002 3.12611 D28 -3.13795 -0.00000 0.00000 0.00006 0.00006 -3.13789 D29 -0.01420 0.00000 0.00000 -0.00011 -0.00011 -0.01431 D30 0.00178 0.00000 0.00000 -0.00017 -0.00017 0.00160 D31 3.11437 0.00000 0.00000 -0.00012 -0.00013 3.11424 D32 -3.12246 -0.00000 0.00000 -0.00000 -0.00000 -3.12246 D33 -0.00987 0.00000 0.00000 0.00005 0.00004 -0.00983 D34 2.01477 0.00000 0.00000 0.00102 0.00102 2.01580 D35 -2.20648 0.00000 0.00000 0.00108 0.00108 -2.20540 D36 -0.09080 0.00000 0.00000 0.00104 0.00104 -0.08975 D37 -1.14439 0.00000 0.00000 0.00085 0.00085 -1.14354 D38 0.91754 0.00001 0.00000 0.00091 0.00091 0.91845 D39 3.03323 0.00001 0.00000 0.00087 0.00087 3.03410 D40 -1.56960 -0.00001 0.00000 -0.00143 -0.00142 -1.57102 D41 -1.15148 -0.00001 0.00000 -0.00225 -0.00226 -1.15374 D42 -1.98500 -0.00001 0.00000 -0.00211 -0.00211 -1.98711 D43 1.60197 -0.00001 0.00000 -0.00149 -0.00148 1.60049 D44 2.02009 -0.00001 0.00000 -0.00231 -0.00231 2.01778 D45 1.18656 -0.00001 0.00000 -0.00217 -0.00216 1.18440 D46 -3.13449 -0.00000 0.00000 -0.00231 -0.00232 -3.13681 D47 0.11570 -0.00002 0.00000 -0.00477 -0.00477 0.11093 D48 -0.20939 0.00001 0.00000 -0.00038 -0.00038 -0.20977 D49 3.04080 -0.00001 0.00000 -0.00283 -0.00283 3.03797 D50 0.29204 -0.00001 0.00000 0.00051 0.00051 0.29255 D51 -0.05877 -0.00001 0.00000 0.00073 0.00074 -0.05803 D52 0.77775 -0.00001 0.00000 0.00064 0.00064 0.77839 D53 1.04676 0.00000 0.00000 0.00384 0.00383 1.05059 D54 -2.29727 0.00002 0.00000 0.00533 0.00533 -2.29194 D55 2.72805 0.00000 0.00000 0.00561 0.00562 2.73367 D56 -0.16038 -0.00001 0.00000 -0.00877 -0.00879 -0.16917 D57 -0.42686 -0.00000 0.00000 -0.01580 -0.01581 -0.44266 D58 -1.73215 -0.00001 0.00000 0.00067 0.00067 -1.73148 D59 0.38024 -0.00001 0.00000 0.00083 0.00083 0.38107 D60 2.39130 -0.00001 0.00000 0.00079 0.00079 2.39210 D61 -0.23302 0.00001 0.00000 0.00132 0.00132 -0.23170 D62 1.87937 0.00001 0.00000 0.00148 0.00148 1.88085 D63 -2.39275 0.00001 0.00000 0.00145 0.00144 -2.39131 D64 3.01410 -0.00000 0.00000 0.00100 0.00100 3.01510 D65 -1.15669 -0.00000 0.00000 0.00116 0.00116 -1.15553 D66 0.85437 -0.00000 0.00000 0.00112 0.00112 0.85549 D67 1.38456 -0.00000 0.00000 0.00122 0.00122 1.38577 D68 -2.78623 -0.00000 0.00000 0.00138 0.00138 -2.78486 D69 -0.77517 0.00000 0.00000 0.00134 0.00134 -0.77383 D70 -1.29219 0.00000 0.00000 0.00681 0.00680 -1.28539 D71 1.74657 0.00001 0.00000 0.00714 0.00712 1.75369 D72 -3.04099 0.00002 0.00000 0.00683 0.00682 -3.03418 D73 3.11427 0.00001 0.00000 0.00012 0.00012 3.11439 D74 -1.07187 0.00001 0.00000 0.00008 0.00008 -1.07178 D75 1.02854 0.00001 0.00000 0.00010 0.00010 1.02864 D76 1.04226 -0.00000 0.00000 -0.00013 -0.00013 1.04213 D77 3.13932 -0.00000 0.00000 -0.00017 -0.00017 3.13915 D78 -1.04347 -0.00000 0.00000 -0.00015 -0.00015 -1.04362 D79 -1.02415 0.00000 0.00000 -0.00002 -0.00002 -1.02417 D80 1.07290 0.00000 0.00000 -0.00006 -0.00006 1.07285 D81 -3.10988 0.00000 0.00000 -0.00004 -0.00004 -3.10992 D82 -0.36563 0.00001 0.00000 -0.00067 -0.00068 -0.36631 D83 1.79075 0.00000 0.00000 -0.00060 -0.00060 1.79015 D84 -2.39383 0.00000 0.00000 -0.00067 -0.00067 -2.39450 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.017540 0.001800 NO RMS Displacement 0.002962 0.001200 NO Predicted change in Energy=-5.226854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007185 0.135617 0.006332 2 6 0 0.013678 0.052166 1.509368 3 6 0 1.203952 -0.053269 2.220776 4 6 0 1.217186 -0.150744 3.610943 5 6 0 0.003220 -0.147695 4.295593 6 6 0 -1.210217 -0.043197 3.624627 7 6 0 -1.234883 0.061332 2.201103 8 8 0 -2.367537 0.129687 1.552839 9 6 0 -2.518804 -0.060322 4.368276 10 1 0 -3.054487 0.889627 4.271896 11 1 0 -3.187771 -0.826307 3.965135 12 1 0 -2.362300 -0.252290 5.433364 13 1 0 -0.000387 -0.229827 5.379985 14 1 0 2.154857 -0.230363 4.149902 15 1 0 2.144217 -0.061739 1.674455 16 1 0 -0.659223 -0.617695 -0.423468 17 1 0 -0.361358 1.104258 -0.346702 18 1 0 1.012552 -0.008499 -0.398820 19 6 0 -3.226690 2.047604 1.113633 20 6 0 -4.407307 1.439027 0.427021 21 6 0 -4.297261 1.421384 -1.096124 22 1 0 -5.172741 0.941990 -1.543986 23 1 0 -4.224785 2.438203 -1.487221 24 1 0 -3.412085 0.862190 -1.409266 25 1 0 -4.481886 0.416193 0.808758 26 1 0 -5.309076 1.970425 0.738012 27 1 0 -2.309837 2.237219 0.591652 28 1 0 -3.243212 2.219101 2.172161 29 35 0 -3.743098 4.500160 0.813400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505365 0.000000 3 C 2.524221 1.390673 0.000000 4 C 3.813047 2.430273 1.393643 0.000000 5 C 4.298609 2.793404 2.399070 1.393725 0.000000 6 C 3.821792 2.445676 2.792688 2.429823 1.390520 7 C 2.522948 1.427405 2.441606 2.836419 2.442024 8 O 2.833906 2.382873 3.638014 4.143027 3.635949 9 C 5.044360 3.820926 4.297757 3.813050 2.524583 10 H 5.304470 4.212664 4.819798 4.445944 3.228958 11 H 5.177370 4.129380 4.788278 4.470513 3.279045 12 H 5.934443 4.597359 4.804007 4.017991 2.627004 13 H 5.386070 3.880902 3.385588 2.149011 1.087504 14 H 4.681410 3.411289 2.158033 1.084455 2.158148 15 H 2.718178 2.139960 1.087491 2.148789 3.385502 16 H 1.093759 2.153454 3.283600 4.473861 4.788451 17 H 1.094862 2.166229 3.222113 4.441823 4.821951 18 H 1.093471 2.154672 2.626961 4.017500 4.803711 19 C 3.916600 3.826011 5.026930 5.551336 5.037512 20 C 4.622077 4.758147 6.077066 6.655799 6.077523 21 C 4.625675 5.219918 6.590886 7.418706 7.072960 22 H 5.466750 6.083888 7.471693 8.282423 7.879002 23 H 5.044024 5.712905 7.030496 7.893604 7.616025 24 H 3.771370 4.572790 5.943322 6.903527 6.725295 25 H 4.568847 4.564368 5.877324 6.375977 5.708954 26 H 5.671376 5.710202 6.979503 7.439435 6.735228 27 H 3.182440 3.318942 4.499678 5.220956 4.975663 28 H 4.426827 3.967647 4.994326 5.251800 4.544227 29 Br 5.810784 5.863649 6.869333 7.352658 6.911087 6 7 8 9 10 6 C 0.000000 7 C 1.427570 0.000000 8 O 2.379408 1.306837 0.000000 9 C 1.505227 2.521883 2.825893 0.000000 10 H 2.165745 2.878405 2.905629 1.094829 0.000000 11 H 2.154049 2.777316 2.721374 1.093971 1.748227 12 H 2.154657 3.437578 3.899283 1.093507 1.769775 13 H 2.140048 3.422579 4.514388 2.719322 3.436360 14 H 3.410963 3.920873 5.227468 4.681849 5.329778 15 H 3.880173 3.422108 4.517451 5.385206 5.888830 16 H 4.125616 2.771431 2.717114 5.170060 5.482313 17 H 4.220032 2.888261 2.929642 5.314306 5.350744 18 H 4.596740 3.437359 3.905517 5.932821 6.258036 19 C 3.839622 3.015819 2.146963 3.941721 3.368263 20 C 4.758472 3.887117 2.672545 4.620388 4.112788 21 C 5.827549 4.701022 3.522687 5.934478 5.535602 22 H 6.586862 5.505268 4.256681 6.557657 6.189849 23 H 6.432414 5.309686 4.245066 6.590891 6.077426 24 H 5.568485 4.291427 3.225168 5.918528 5.692472 25 H 4.340964 3.550715 2.259693 4.092790 3.775570 26 H 5.402579 4.731207 3.564395 5.008829 4.328930 27 H 3.950746 2.912103 2.317088 4.425523 3.989323 28 H 3.370566 2.947913 2.348620 3.247069 2.492389 29 Br 5.912747 5.283943 4.641117 5.910502 5.046912 11 12 13 14 15 11 H 0.000000 12 H 1.779493 0.000000 13 H 3.537938 2.362624 0.000000 14 H 5.378937 4.696006 2.481569 0.000000 15 H 5.853364 5.871491 4.284686 2.481206 0.000000 16 H 5.069211 6.110358 5.853595 5.383752 3.545370 17 H 5.505237 6.265235 5.891098 5.322781 3.423819 18 H 6.111924 6.742657 5.871083 4.695205 2.362619 19 C 4.048697 4.969584 5.813561 6.585523 5.797456 20 C 4.374615 5.666222 6.836510 7.727141 6.835997 21 C 5.647957 7.012808 7.945415 8.478142 7.167176 22 H 6.116976 7.616318 8.721685 9.353527 8.056284 23 H 6.438991 7.655201 8.492494 8.921784 7.537248 24 H 5.637865 7.011826 7.676335 7.942850 6.421486 25 H 3.630600 5.130935 6.434073 7.458393 6.699484 26 H 4.768224 5.972460 7.387233 8.496750 7.781915 27 H 4.640726 5.444500 5.860718 6.219614 5.127989 28 H 3.534450 4.185597 5.177190 6.249038 5.871485 29 Br 6.213942 6.770262 7.565340 8.264138 7.497521 16 17 18 19 20 16 H 0.000000 17 H 1.749211 0.000000 18 H 1.779483 1.768777 0.000000 19 C 4.007291 3.351508 4.948357 0.000000 20 C 4.359079 4.132847 5.670292 1.495212 0.000000 21 C 4.224409 4.019146 5.543006 2.534028 1.527217 22 H 4.905101 4.960769 6.361814 3.474541 2.172051 23 H 4.814905 4.243379 5.882233 2.813041 2.167023 24 H 3.277210 3.239533 4.621310 2.793671 2.166832 25 H 4.147295 4.334428 5.641582 2.080857 1.094291 26 H 5.446882 5.138751 6.720975 2.117400 1.091919 27 H 3.450439 2.441451 4.130684 1.071930 2.250243 28 H 4.632677 3.986556 5.448272 1.072458 2.238112 29 Br 6.101849 4.930939 6.664360 2.524252 3.156104 21 22 23 24 25 21 C 0.000000 22 H 1.094013 0.000000 23 H 1.091847 1.772144 0.000000 24 H 1.092838 1.767605 1.774930 0.000000 25 H 2.161728 2.507818 3.070202 2.502602 0.000000 26 H 2.165472 2.506747 2.519159 3.072062 1.762068 27 H 2.732037 3.799314 2.833573 2.666333 2.842721 28 H 3.525487 4.377653 3.795071 3.833582 2.577529 29 Br 3.665002 4.501302 3.126747 4.276054 4.150254 26 27 28 29 26 H 0.000000 27 H 3.014636 0.000000 28 H 2.527137 1.835626 0.000000 29 Br 2.976160 2.687808 2.701730 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 -1.671351 2.416868 -0.783026 2 6 0 -2.350522 1.090838 -0.567401 3 6 0 -3.483904 0.734935 -1.290416 4 6 0 -4.129730 -0.482430 -1.082639 5 6 0 -3.623807 -1.355067 -0.120862 6 6 0 -2.492732 -1.040189 0.624165 7 6 0 -1.821189 0.202312 0.416373 8 8 0 -0.774984 0.526989 1.129017 9 6 0 -1.962753 -1.978307 1.675243 10 1 0 -0.968380 -2.357709 1.418484 11 1 0 -1.851862 -1.466864 2.635921 12 1 0 -2.627425 -2.836706 1.806083 13 1 0 -4.122445 -2.305287 0.055512 14 1 0 -5.011502 -0.744680 -1.656874 15 1 0 -3.873035 1.427601 -2.032998 16 1 0 -1.542994 2.948204 0.164347 17 1 0 -0.667257 2.297253 -1.202799 18 1 0 -2.247779 3.046179 -1.466677 19 6 0 1.189606 0.028378 0.421046 20 6 0 1.850096 0.630729 1.619622 21 6 0 2.397404 2.036973 1.384409 22 1 0 2.843873 2.438749 2.298796 23 1 0 3.162080 2.025540 0.605132 24 1 0 1.595549 2.713233 1.077824 25 1 0 1.086810 0.652432 2.403458 26 1 0 2.645832 -0.036651 1.956805 27 1 0 0.932198 0.620138 -0.434872 28 1 0 0.872150 -0.995943 0.433575 29 35 0 3.216210 -0.724333 -0.882084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8386557 0.2424055 0.2330029 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 1034.9683749117 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001452 -0.000037 -0.000181 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38704715 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 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 -0.000018318 0.000010656 0.000052496 2 6 -0.000020004 0.000006518 0.000001083 3 6 0.000006048 -0.000007461 0.000005536 4 6 0.000002238 0.000009470 -0.000004688 5 6 -0.000003448 -0.000006971 0.000000688 6 6 0.000002113 -0.000002354 0.000001200 7 6 0.000035955 -0.000011018 -0.000027974 8 8 -0.000120628 0.000024588 0.000032693 9 6 -0.000002571 0.000005165 -0.000000069 10 1 -0.000001065 -0.000001660 -0.000001756 11 1 0.000001279 -0.000002038 0.000002944 12 1 0.000000384 0.000002793 -0.000000783 13 1 -0.000000175 -0.000000181 -0.000000460 14 1 0.000000056 0.000001086 0.000000025 15 1 -0.000000199 0.000000368 0.000000156 16 1 0.000002606 0.000002434 -0.000005015 17 1 0.000020859 -0.000038125 -0.000077394 18 1 0.000002339 -0.000000098 0.000007707 19 6 0.000091147 -0.000007272 -0.000039692 20 6 -0.000028785 -0.000013439 0.000016099 21 6 0.000005923 0.000000144 0.000001398 22 1 -0.000001756 0.000004959 -0.000001515 23 1 -0.000000326 0.000001715 -0.000002309 24 1 -0.000002843 -0.000002816 0.000001347 25 1 0.000040802 -0.000035224 -0.000016038 26 1 0.000000350 -0.000008189 0.000006762 27 1 0.000015747 0.000079134 0.000039918 28 1 0.000000994 -0.000010555 0.000001556 29 35 -0.000028721 -0.000001628 0.000006083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120628 RMS 0.000024933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051522 RMS 0.000010737 Search for a saddle point. Step number 31 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01040 0.00031 0.00093 0.00143 0.00389 Eigenvalues --- 0.00768 0.00904 0.01498 0.01585 0.01700 Eigenvalues --- 0.01827 0.02013 0.02163 0.02172 0.02175 Eigenvalues --- 0.02268 0.02351 0.02878 0.03260 0.03583 Eigenvalues --- 0.04040 0.04793 0.04952 0.05284 0.05547 Eigenvalues --- 0.05605 0.06683 0.06888 0.07066 0.07102 Eigenvalues --- 0.07509 0.08377 0.09448 0.11399 0.11590 Eigenvalues --- 0.12369 0.13175 0.14507 0.15937 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16301 0.18324 0.21459 Eigenvalues --- 0.22093 0.23561 0.24783 0.24941 0.28653 Eigenvalues --- 0.29661 0.30165 0.31163 0.31604 0.31707 Eigenvalues --- 0.32249 0.32741 0.34285 0.34291 0.34319 Eigenvalues --- 0.34497 0.34547 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37156 Eigenvalues --- 0.39631 0.43772 0.44977 0.46624 0.46767 Eigenvalues --- 0.59592 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53372 -0.43502 0.25223 0.24278 0.23782 D70 D71 D66 D64 D65 1 -0.22386 0.19054 -0.18847 -0.18351 -0.17406 RFO step: Lambda0=1.060121863D-08 Lambda=-1.30180288D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517011 RMS(Int)= 0.00002656 Iteration 2 RMS(Cart)= 0.00004072 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84473 -0.00002 0.00000 -0.00005 -0.00003 2.84469 R2 2.06690 -0.00000 0.00000 0.00008 0.00008 2.06699 R3 2.06899 0.00000 0.00000 -0.00015 -0.00014 2.06885 R4 2.06636 -0.00000 0.00000 -0.00004 -0.00004 2.06632 R5 2.62799 0.00001 0.00000 -0.00006 -0.00006 2.62793 R6 2.69740 -0.00003 0.00000 0.00002 0.00003 2.69743 R7 2.63360 -0.00001 0.00000 0.00004 0.00005 2.63365 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.63376 0.00000 0.00000 -0.00003 -0.00003 2.63373 R10 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62770 -0.00000 0.00000 0.00005 0.00005 2.62775 R12 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 R13 2.69772 0.00000 0.00000 -0.00006 -0.00007 2.69765 R14 2.84447 0.00000 0.00000 0.00002 0.00002 2.84449 R15 2.46956 0.00001 0.00000 0.00001 0.00001 2.46958 R16 4.05717 -0.00002 0.00000 0.00078 0.00078 4.05795 R17 4.27020 -0.00005 0.00000 0.00075 0.00075 4.27095 R18 4.37866 0.00003 0.00000 0.00239 0.00236 4.38102 R19 4.43825 -0.00001 0.00000 -0.00022 -0.00021 4.43804 R20 2.06893 -0.00000 0.00000 0.00004 0.00004 2.06897 R21 2.06731 -0.00000 0.00000 -0.00005 -0.00005 2.06726 R22 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 R23 4.61367 0.00004 0.00000 -0.00050 -0.00050 4.61317 R24 2.82554 0.00003 0.00000 0.00001 0.00001 2.82555 R25 2.02565 0.00002 0.00000 0.00009 0.00009 2.02574 R26 2.02665 0.00000 0.00000 -0.00002 -0.00002 2.02663 R27 4.77014 0.00000 0.00000 -0.00037 -0.00037 4.76978 R28 2.88602 0.00000 0.00000 -0.00002 -0.00002 2.88600 R29 2.06791 -0.00000 0.00000 -0.00002 -0.00002 2.06789 R30 2.06343 -0.00000 0.00000 -0.00001 -0.00001 2.06342 R31 2.06738 -0.00000 0.00000 -0.00000 -0.00000 2.06738 R32 2.06329 0.00000 0.00000 0.00003 0.00003 2.06333 R33 2.06516 -0.00000 0.00000 -0.00002 -0.00002 2.06514 A1 1.93563 -0.00000 0.00000 0.00017 0.00017 1.93581 A2 1.95244 0.00002 0.00000 -0.00067 -0.00070 1.95174 A3 1.93764 -0.00001 0.00000 0.00018 0.00019 1.93783 A4 1.85203 -0.00000 0.00000 -0.00026 -0.00024 1.85178 A5 1.90056 0.00000 0.00000 -0.00008 -0.00008 1.90048 A6 1.88244 -0.00001 0.00000 0.00067 0.00067 1.88310 A7 2.11608 -0.00000 0.00000 0.00024 0.00025 2.11633 A8 2.07115 -0.00000 0.00000 -0.00032 -0.00033 2.07082 A9 2.09583 0.00000 0.00000 0.00009 0.00008 2.09591 A10 2.12200 -0.00000 0.00000 -0.00009 -0.00009 2.12191 A11 2.07559 0.00000 0.00000 0.00006 0.00006 2.07565 A12 2.08560 0.00000 0.00000 0.00003 0.00003 2.08562 A13 2.07326 -0.00000 0.00000 0.00001 0.00001 2.07327 A14 2.10493 0.00000 0.00000 -0.00000 -0.00001 2.10492 A15 2.10499 0.00000 0.00000 -0.00001 -0.00001 2.10499 A16 2.12143 -0.00000 0.00000 0.00005 0.00005 2.12148 A17 2.08582 0.00000 0.00000 -0.00002 -0.00002 2.08580 A18 2.07594 0.00000 0.00000 -0.00003 -0.00003 2.07590 A19 2.09641 0.00000 0.00000 -0.00006 -0.00007 2.09634 A20 2.11695 0.00000 0.00000 -0.00005 -0.00005 2.11690 A21 2.06969 -0.00000 0.00000 0.00011 0.00012 2.06981 A22 2.05743 0.00000 0.00000 0.00000 0.00001 2.05744 A23 2.11538 0.00001 0.00000 -0.00027 -0.00029 2.11509 A24 2.11000 -0.00001 0.00000 0.00027 0.00029 2.11029 A25 2.08868 -0.00000 0.00000 -0.00021 -0.00020 2.08847 A26 1.80469 -0.00000 0.00000 -0.00203 -0.00204 1.80266 A27 1.81201 -0.00000 0.00000 0.00173 0.00176 1.81376 A28 0.98236 0.00002 0.00000 -0.00012 -0.00012 0.98224 A29 1.34014 0.00002 0.00000 0.00005 0.00007 1.34020 A30 1.18658 0.00002 0.00000 -0.00052 -0.00052 1.18606 A31 0.80861 0.00000 0.00000 -0.00020 -0.00021 0.80840 A32 1.95196 0.00000 0.00000 0.00007 0.00007 1.95203 A33 1.93641 0.00000 0.00000 -0.00008 -0.00008 1.93633 A34 1.93776 -0.00000 0.00000 -0.00001 -0.00001 1.93775 A35 1.85031 -0.00000 0.00000 0.00012 0.00012 1.85044 A36 1.88398 0.00000 0.00000 -0.00020 -0.00020 1.88379 A37 1.90026 -0.00000 0.00000 0.00010 0.00010 1.90036 A38 2.15948 -0.00002 0.00000 0.00621 0.00618 2.16566 A39 1.61713 -0.00002 0.00000 -0.00044 -0.00045 1.61669 A40 2.91369 0.00005 0.00000 0.00049 0.00050 2.91419 A41 2.12205 -0.00000 0.00000 0.00013 0.00017 2.12222 A42 2.10153 -0.00001 0.00000 -0.00007 -0.00007 2.10145 A43 1.75108 -0.00003 0.00000 0.00002 0.00001 1.75109 A44 2.05502 0.00001 0.00000 -0.00007 -0.00011 2.05491 A45 1.51597 0.00001 0.00000 -0.00008 -0.00007 1.51590 A46 1.52966 0.00001 0.00000 0.00010 0.00010 1.52976 A47 1.98864 -0.00001 0.00000 -0.00015 -0.00015 1.98849 A48 1.84841 0.00001 0.00000 0.00020 0.00020 1.84861 A49 1.89993 0.00000 0.00000 -0.00003 -0.00004 1.89990 A50 1.91987 -0.00000 0.00000 0.00011 0.00011 1.91998 A51 1.92749 0.00001 0.00000 -0.00005 -0.00005 1.92745 A52 1.87470 -0.00000 0.00000 -0.00006 -0.00006 1.87464 A53 1.93444 0.00000 0.00000 0.00004 0.00004 1.93449 A54 1.92972 0.00000 0.00000 0.00001 0.00001 1.92973 A55 1.92842 -0.00000 0.00000 -0.00003 -0.00003 1.92839 A56 1.89080 -0.00000 0.00000 -0.00010 -0.00010 1.89070 A57 1.88248 0.00000 0.00000 0.00004 0.00004 1.88252 A58 1.89666 0.00000 0.00000 0.00004 0.00004 1.89670 A59 1.74123 -0.00001 0.00000 -0.00060 -0.00060 1.74063 A60 1.32557 -0.00001 0.00000 -0.00397 -0.00398 1.32159 A61 2.47785 -0.00003 0.00000 -0.00712 -0.00717 2.47068 A62 3.14483 0.00002 0.00000 -0.00198 -0.00197 3.14286 A63 3.34253 -0.00001 0.00000 -0.00349 -0.00351 3.33901 D1 2.22373 -0.00000 0.00000 -0.00632 -0.00631 2.21742 D2 -0.90040 0.00000 0.00000 -0.00673 -0.00672 -0.90711 D3 -1.99551 0.00001 0.00000 -0.00697 -0.00696 -2.00247 D4 1.16354 0.00001 0.00000 -0.00737 -0.00736 1.15618 D5 0.10831 0.00001 0.00000 -0.00646 -0.00645 0.10186 D6 -3.01582 0.00001 0.00000 -0.00686 -0.00686 -3.02268 D7 -0.75636 0.00001 0.00000 0.01206 0.01207 -0.74429 D8 1.35674 0.00002 0.00000 0.01171 0.01172 1.36846 D9 -2.89204 0.00001 0.00000 0.01181 0.01183 -2.88021 D10 -3.12489 0.00000 0.00000 -0.00017 -0.00018 -3.12507 D11 0.01419 0.00000 0.00000 -0.00014 -0.00014 0.01405 D12 -0.00101 -0.00000 0.00000 0.00024 0.00023 -0.00078 D13 3.13808 -0.00000 0.00000 0.00027 0.00027 3.13834 D14 3.12199 -0.00000 0.00000 0.00024 0.00025 3.12224 D15 0.00945 -0.00000 0.00000 0.00010 0.00011 0.00956 D16 -0.00235 0.00000 0.00000 -0.00016 -0.00016 -0.00250 D17 -3.11489 0.00000 0.00000 -0.00030 -0.00029 -3.11518 D18 0.00509 0.00000 0.00000 -0.00012 -0.00012 0.00497 D19 -3.13952 0.00000 0.00000 -0.00008 -0.00008 -3.13959 D20 -3.13398 0.00000 0.00000 -0.00015 -0.00015 -3.13414 D21 0.00460 -0.00000 0.00000 -0.00011 -0.00011 0.00449 D22 -0.00585 -0.00000 0.00000 -0.00007 -0.00007 -0.00592 D23 3.13456 -0.00000 0.00000 -0.00002 -0.00001 3.13454 D24 3.13875 -0.00000 0.00000 -0.00011 -0.00011 3.13864 D25 -0.00403 0.00000 0.00000 -0.00005 -0.00005 -0.00408 D26 0.00253 0.00000 0.00000 0.00014 0.00014 0.00267 D27 3.12611 0.00000 0.00000 0.00023 0.00022 3.12633 D28 -3.13789 -0.00000 0.00000 0.00008 0.00009 -3.13781 D29 -0.01431 0.00000 0.00000 0.00017 0.00017 -0.01414 D30 0.00160 0.00000 0.00000 -0.00002 -0.00003 0.00158 D31 3.11424 -0.00000 0.00000 0.00011 0.00010 3.11434 D32 -3.12246 -0.00000 0.00000 -0.00010 -0.00011 -3.12257 D33 -0.00983 -0.00000 0.00000 0.00003 0.00002 -0.00981 D34 2.01580 0.00000 0.00000 -0.00341 -0.00341 2.01238 D35 -2.20540 0.00000 0.00000 -0.00327 -0.00326 -2.20866 D36 -0.08975 0.00000 0.00000 -0.00320 -0.00320 -0.09295 D37 -1.14354 0.00000 0.00000 -0.00333 -0.00333 -1.14687 D38 0.91845 0.00000 0.00000 -0.00318 -0.00318 0.91527 D39 3.03410 0.00000 0.00000 -0.00312 -0.00312 3.03098 D40 -1.57102 -0.00000 0.00000 -0.00204 -0.00202 -1.57305 D41 -1.15374 -0.00000 0.00000 -0.00394 -0.00395 -1.15769 D42 -1.98711 -0.00000 0.00000 -0.00367 -0.00366 -1.99077 D43 1.60049 -0.00000 0.00000 -0.00218 -0.00216 1.59833 D44 2.01778 -0.00000 0.00000 -0.00408 -0.00409 2.01369 D45 1.18440 -0.00000 0.00000 -0.00381 -0.00380 1.18061 D46 -3.13681 -0.00000 0.00000 -0.00544 -0.00546 3.14091 D47 0.11093 -0.00002 0.00000 -0.00835 -0.00836 0.10257 D48 -0.20977 0.00001 0.00000 -0.00101 -0.00102 -0.21078 D49 3.03797 -0.00001 0.00000 -0.00393 -0.00391 3.03406 D50 0.29255 -0.00001 0.00000 0.00142 0.00142 0.29397 D51 -0.05803 -0.00001 0.00000 0.00198 0.00200 -0.05603 D52 0.77839 -0.00001 0.00000 0.00172 0.00173 0.78012 D53 1.05059 0.00000 0.00000 0.00567 0.00567 1.05626 D54 -2.29194 0.00001 0.00000 0.00916 0.00919 -2.28275 D55 2.73367 0.00000 0.00000 0.00994 0.00999 2.74365 D56 -0.16917 -0.00002 0.00000 -0.01151 -0.01153 -0.18070 D57 -0.44266 -0.00000 0.00000 -0.02437 -0.02436 -0.46702 D58 -1.73148 -0.00001 0.00000 0.00179 0.00180 -1.72968 D59 0.38107 -0.00001 0.00000 0.00198 0.00198 0.38305 D60 2.39210 -0.00001 0.00000 0.00199 0.00200 2.39409 D61 -0.23170 0.00000 0.00000 0.00256 0.00255 -0.22915 D62 1.88085 0.00000 0.00000 0.00274 0.00273 1.88358 D63 -2.39131 0.00000 0.00000 0.00276 0.00275 -2.38856 D64 3.01510 -0.00000 0.00000 0.00262 0.00262 3.01772 D65 -1.15553 -0.00000 0.00000 0.00281 0.00280 -1.15273 D66 0.85549 -0.00000 0.00000 0.00282 0.00282 0.85831 D67 1.38577 -0.00000 0.00000 0.00251 0.00251 1.38829 D68 -2.78486 -0.00000 0.00000 0.00269 0.00269 -2.78216 D69 -0.77383 -0.00000 0.00000 0.00271 0.00271 -0.77112 D70 -1.28539 0.00000 0.00000 0.01334 0.01331 -1.27207 D71 1.75369 0.00001 0.00000 0.01328 0.01324 1.76693 D72 -3.03418 0.00003 0.00000 0.01336 0.01333 -3.02085 D73 3.11439 0.00001 0.00000 0.00011 0.00011 3.11450 D74 -1.07178 0.00000 0.00000 0.00002 0.00002 -1.07177 D75 1.02864 0.00001 0.00000 0.00005 0.00005 1.02869 D76 1.04213 -0.00000 0.00000 -0.00012 -0.00012 1.04201 D77 3.13915 -0.00000 0.00000 -0.00021 -0.00021 3.13893 D78 -1.04362 -0.00000 0.00000 -0.00018 -0.00018 -1.04380 D79 -1.02417 0.00000 0.00000 -0.00008 -0.00008 -1.02425 D80 1.07285 0.00000 0.00000 -0.00018 -0.00018 1.07267 D81 -3.10992 0.00000 0.00000 -0.00014 -0.00014 -3.11006 D82 -0.36631 0.00001 0.00000 -0.00187 -0.00187 -0.36818 D83 1.79015 0.00000 0.00000 -0.00186 -0.00187 1.78828 D84 -2.39450 0.00000 0.00000 -0.00190 -0.00190 -2.39640 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.022121 0.001800 NO RMS Displacement 0.005188 0.001200 NO Predicted change in Energy=-6.463973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002685 0.132449 0.005303 2 6 0 0.011509 0.050444 1.508389 3 6 0 1.202681 -0.054313 2.218333 4 6 0 1.217610 -0.150219 3.608617 5 6 0 0.004513 -0.146117 4.294770 6 6 0 -1.209794 -0.042018 3.625259 7 6 0 -1.236197 0.060816 2.201678 8 8 0 -2.369452 0.128906 1.554424 9 6 0 -2.517378 -0.057729 4.370721 10 1 0 -3.051310 0.893473 4.276748 11 1 0 -3.188349 -0.821756 3.967267 12 1 0 -2.359748 -0.251618 5.435296 13 1 0 0.002264 -0.227036 5.379258 14 1 0 2.155933 -0.229406 4.146504 15 1 0 2.142259 -0.063472 1.670843 16 1 0 -0.659464 -0.625416 -0.423187 17 1 0 -0.373064 1.098341 -0.347441 18 1 0 1.008382 -0.005541 -0.401106 19 6 0 -3.229994 2.047149 1.117350 20 6 0 -4.406650 1.438168 0.424316 21 6 0 -4.289121 1.422764 -1.098281 22 1 0 -5.161888 0.943125 -1.551142 23 1 0 -4.215851 2.440219 -1.487625 24 1 0 -3.401825 0.864949 -1.407819 25 1 0 -4.482194 0.414785 0.804355 26 1 0 -5.310434 1.968304 0.731570 27 1 0 -2.311529 2.240673 0.599561 28 1 0 -3.250898 2.214986 2.176377 29 35 0 -3.750793 4.499326 0.823310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505347 0.000000 3 C 2.524356 1.390642 0.000000 4 C 3.813111 2.430207 1.393668 0.000000 5 C 4.298504 2.793315 2.399088 1.393710 0.000000 6 C 3.821600 2.445663 2.792780 2.429871 1.390547 7 C 2.522702 1.427419 2.441650 2.836402 2.441969 8 O 2.833166 2.382698 3.637922 4.143023 3.636048 9 C 5.044182 3.820984 4.297863 3.813069 2.524582 10 H 5.305779 4.213712 4.819938 4.445151 3.227867 11 H 5.175942 4.128669 4.788411 4.471249 3.279957 12 H 5.934090 4.597249 4.804027 4.018026 2.627101 13 H 5.385965 3.880812 3.385598 2.148985 1.087504 14 H 4.681556 3.411235 2.158053 1.084456 2.158131 15 H 2.718490 2.139969 1.087491 2.148829 3.385525 16 H 1.093803 2.153596 3.281976 4.472657 4.788498 17 H 1.094788 2.165661 3.224093 4.442920 4.820930 18 H 1.093451 2.154777 2.627088 4.017784 4.804037 19 C 3.918283 3.827150 5.027615 5.551218 5.036710 20 C 4.617652 4.756166 6.075408 6.655452 6.078547 21 C 4.615454 5.212812 6.583432 7.413046 7.069773 22 H 5.454588 6.076318 7.464018 8.277470 7.877362 23 H 5.034946 5.705935 7.022628 7.886986 7.611616 24 H 3.758212 4.562733 5.932579 6.894518 6.718997 25 H 4.564246 4.563088 5.876835 6.377373 5.712106 26 H 5.668074 5.710053 6.980122 7.441834 6.739127 27 H 3.186430 3.319574 4.498561 5.217816 4.971457 28 H 4.431290 3.971744 4.998584 5.254814 4.545338 29 Br 5.816128 5.866583 6.871581 7.352634 6.908943 6 7 8 9 10 6 C 0.000000 7 C 1.427534 0.000000 8 O 2.379576 1.306845 0.000000 9 C 1.505237 2.521949 2.826349 0.000000 10 H 2.165817 2.879908 2.908701 1.094851 0.000000 11 H 2.153983 2.776173 2.719589 1.093945 1.748305 12 H 2.154660 3.437479 3.899494 1.093507 1.769667 13 H 2.140053 3.422521 4.514542 2.719266 3.434441 14 H 3.411001 3.920857 5.227464 4.681836 5.328527 15 H 3.880265 3.422163 4.517312 5.385313 5.888943 16 H 4.127121 2.773708 2.721031 5.172589 5.487927 17 H 4.216975 2.884348 2.922749 5.309956 5.347719 18 H 4.597091 3.437590 3.905373 5.933300 6.258726 19 C 3.838677 3.016043 2.147375 3.939894 3.368189 20 C 4.759924 3.886887 2.672356 4.623978 4.120057 21 C 5.825777 4.697338 3.520801 5.936407 5.541053 22 H 6.586705 5.502107 4.255019 6.562287 6.198493 23 H 6.429577 5.305738 4.243279 6.591265 6.080837 24 H 5.564123 4.285446 3.222179 5.918201 5.695435 25 H 4.344511 3.551663 2.260090 4.099115 3.786039 26 H 5.406485 4.732773 3.565087 5.014917 4.339031 27 H 3.947068 2.911167 2.318335 4.421162 3.985465 28 H 3.370376 2.949595 2.348511 3.243213 2.489536 29 Br 5.910279 5.284265 4.641465 5.905268 5.041596 11 12 13 14 15 11 H 0.000000 12 H 1.779535 0.000000 13 H 3.539410 2.362805 0.000000 14 H 5.379997 4.696047 2.481527 0.000000 15 H 5.853541 5.871505 4.284702 2.481253 0.000000 16 H 5.070493 6.111670 5.853627 5.381948 3.542654 17 H 5.498119 6.261737 5.890040 5.324874 3.427846 18 H 6.112401 6.743029 5.871451 4.695503 2.362627 19 C 4.044055 4.968533 5.812338 6.585339 5.798464 20 C 4.375388 5.670546 6.838338 7.726771 6.833518 21 C 5.648836 7.015245 7.943320 8.472082 7.158184 22 H 6.120662 7.621661 8.721708 9.348182 8.046427 23 H 6.438330 7.656235 8.488864 8.914592 7.527945 24 H 5.637561 7.011481 7.671027 7.933272 6.409134 25 H 3.634155 5.137556 6.438326 7.459872 6.697978 26 H 4.770474 5.979936 7.392245 8.499315 7.781580 27 H 4.635594 5.440420 5.855658 6.216134 5.127666 28 H 3.526046 4.183160 5.177352 6.252222 5.876486 29 Br 6.206023 6.765862 7.561785 8.264015 7.501033 16 17 18 19 20 16 H 0.000000 17 H 1.749028 0.000000 18 H 1.779450 1.769132 0.000000 19 C 4.015405 3.347820 4.948037 0.000000 20 C 4.360968 4.120790 5.664644 1.495217 0.000000 21 C 4.221991 4.000565 5.530791 2.533896 1.527205 22 H 4.899431 4.940225 6.347817 3.474469 2.172070 23 H 4.814461 4.227017 5.869828 2.812883 2.167032 24 H 3.272802 3.217494 4.606642 2.793492 2.166788 25 H 4.147547 4.321902 5.637042 2.081006 1.094280 26 H 5.449070 5.128228 6.716134 2.117374 1.091913 27 H 3.462628 2.441185 4.131419 1.071977 2.250390 28 H 4.641244 3.987291 5.451205 1.072449 2.238063 29 Br 6.113350 4.934208 6.666541 2.524057 3.155952 21 22 23 24 25 21 C 0.000000 22 H 1.094010 0.000000 23 H 1.091866 1.772092 0.000000 24 H 1.092825 1.767618 1.774959 0.000000 25 H 2.161787 2.507886 3.070259 2.502710 0.000000 26 H 2.165421 2.506758 2.519055 3.071997 1.762016 27 H 2.731760 3.799171 2.832420 2.666634 2.843870 28 H 3.525466 4.377661 3.795626 3.832994 2.576676 29 Br 3.667089 4.502863 3.129955 4.278832 4.149552 26 27 28 29 26 H 0.000000 27 H 3.014140 0.000000 28 H 2.527847 1.835599 0.000000 29 Br 2.974385 2.687575 2.701647 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 -1.674811 2.415313 -0.786708 2 6 0 -2.352225 1.088780 -0.568790 3 6 0 -3.485093 0.729815 -1.291038 4 6 0 -4.128885 -0.488262 -1.080968 5 6 0 -3.621312 -1.358390 -0.117810 6 6 0 -2.490503 -1.040472 0.626381 7 6 0 -1.821114 0.202767 0.416313 8 8 0 -0.775119 0.530644 1.127816 9 6 0 -1.958683 -1.976129 1.678737 10 1 0 -0.965198 -2.357029 1.420664 11 1 0 -1.845252 -1.462133 2.637724 12 1 0 -2.623578 -2.833770 1.813366 13 1 0 -4.118384 -2.309101 0.060334 14 1 0 -5.010349 -0.752967 -1.654549 15 1 0 -3.875436 1.420505 -2.034824 16 1 0 -1.552854 2.951441 0.158859 17 1 0 -0.668028 2.295246 -1.199666 18 1 0 -2.248569 3.040268 -1.476541 19 6 0 1.190006 0.030580 0.421105 20 6 0 1.850193 0.644829 1.613802 21 6 0 2.391335 2.051375 1.366527 22 1 0 2.837950 2.462135 2.276840 23 1 0 3.154621 2.036929 0.585915 24 1 0 1.586150 2.721924 1.056192 25 1 0 1.088426 0.669447 2.399012 26 1 0 2.649328 -0.016650 1.954539 27 1 0 0.930708 0.614102 -0.439942 28 1 0 0.874564 -0.994194 0.443040 29 35 0 3.216955 -0.729501 -0.876823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8384962 0.2426118 0.2328829 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 1034.9968699649 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002229 -0.000017 -0.000336 Ang= 0.26 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. SCF Done: E(RB3LYP) = -3078.38704812 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 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 -0.000047253 0.000011863 0.000098216 2 6 -0.000026525 0.000011082 -0.000003854 3 6 0.000007408 -0.000013373 0.000009801 4 6 0.000006820 0.000005556 -0.000009585 5 6 -0.000011974 -0.000008397 0.000000618 6 6 0.000009640 -0.000007141 0.000013984 7 6 0.000030125 -0.000011688 -0.000044735 8 8 -0.000104723 0.000049068 0.000036198 9 6 -0.000000359 0.000006644 0.000000034 10 1 -0.000002277 -0.000003625 -0.000004914 11 1 0.000000292 -0.000003409 0.000003721 12 1 0.000000481 0.000003188 -0.000000157 13 1 0.000000118 -0.000000143 -0.000000078 14 1 -0.000000290 0.000001964 0.000000137 15 1 -0.000000548 0.000001558 -0.000000441 16 1 0.000005978 -0.000001761 -0.000007097 17 1 0.000051626 -0.000030435 -0.000128152 18 1 0.000005941 0.000006949 0.000006005 19 6 0.000075244 0.000003378 -0.000011728 20 6 -0.000038919 -0.000008261 0.000010167 21 6 0.000000851 0.000004890 -0.000000061 22 1 -0.000001813 0.000004502 -0.000001726 23 1 0.000000821 0.000000830 -0.000000978 24 1 -0.000003223 -0.000004067 0.000001220 25 1 0.000054684 -0.000038511 -0.000021671 26 1 0.000000830 -0.000010607 0.000010854 27 1 0.000011303 0.000043912 0.000049867 28 1 -0.000004537 -0.000010713 -0.000002981 29 35 -0.000019720 -0.000003255 -0.000002662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128152 RMS 0.000028334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056367 RMS 0.000012221 Search for a saddle point. Step number 32 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01033 0.00022 0.00084 0.00143 0.00373 Eigenvalues --- 0.00758 0.00885 0.01498 0.01585 0.01703 Eigenvalues --- 0.01818 0.02013 0.02163 0.02172 0.02175 Eigenvalues --- 0.02268 0.02352 0.02859 0.03258 0.03579 Eigenvalues --- 0.04026 0.04757 0.04950 0.05281 0.05547 Eigenvalues --- 0.05605 0.06661 0.06873 0.07066 0.07102 Eigenvalues --- 0.07508 0.08377 0.09369 0.11392 0.11590 Eigenvalues --- 0.12369 0.13163 0.14517 0.15937 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16284 0.18322 0.21456 Eigenvalues --- 0.22093 0.23561 0.24782 0.24941 0.28650 Eigenvalues --- 0.29661 0.30167 0.31165 0.31602 0.31707 Eigenvalues --- 0.32248 0.32745 0.34285 0.34291 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37156 Eigenvalues --- 0.39631 0.43772 0.44977 0.46623 0.46767 Eigenvalues --- 0.59593 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53416 -0.43375 0.25377 0.24388 0.23910 D70 D71 D66 D64 D65 1 -0.21695 0.19749 -0.18720 -0.18241 -0.17253 RFO step: Lambda0=7.001099893D-09 Lambda=-1.53062374D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741082 RMS(Int)= 0.00004724 Iteration 2 RMS(Cart)= 0.00005849 RMS(Int)= 0.00001797 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84469 -0.00002 0.00000 -0.00004 -0.00002 2.84468 R2 2.06699 0.00000 0.00000 0.00005 0.00005 2.06704 R3 2.06885 0.00001 0.00000 -0.00010 -0.00008 2.06877 R4 2.06632 0.00000 0.00000 -0.00002 -0.00002 2.06630 R5 2.62793 0.00001 0.00000 -0.00004 -0.00004 2.62789 R6 2.69743 -0.00003 0.00000 0.00002 0.00004 2.69747 R7 2.63365 -0.00001 0.00000 0.00003 0.00003 2.63368 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.63373 0.00001 0.00000 -0.00002 -0.00002 2.63371 R10 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04933 R11 2.62775 -0.00001 0.00000 0.00003 0.00003 2.62779 R12 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 R13 2.69765 0.00001 0.00000 -0.00002 -0.00002 2.69763 R14 2.84449 0.00000 0.00000 0.00003 0.00003 2.84451 R15 2.46958 -0.00000 0.00000 0.00001 0.00001 2.46958 R16 4.05795 -0.00003 0.00000 0.00078 0.00078 4.05873 R17 4.27095 -0.00005 0.00000 0.00060 0.00060 4.27155 R18 4.38102 0.00002 0.00000 0.00272 0.00267 4.38369 R19 4.43804 -0.00001 0.00000 -0.00041 -0.00038 4.43766 R20 2.06897 -0.00000 0.00000 0.00007 0.00007 2.06904 R21 2.06726 0.00000 0.00000 -0.00008 -0.00008 2.06718 R22 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06643 R23 4.61317 0.00005 0.00000 0.00782 0.00781 4.62098 R24 2.82555 0.00004 0.00000 0.00007 0.00006 2.82561 R25 2.02574 0.00002 0.00000 0.00012 0.00011 2.02585 R26 2.02663 0.00000 0.00000 -0.00003 -0.00002 2.02661 R27 4.76978 0.00000 0.00000 -0.00072 -0.00072 4.76905 R28 2.88600 0.00000 0.00000 -0.00004 -0.00004 2.88595 R29 2.06789 -0.00000 0.00000 -0.00003 -0.00003 2.06786 R30 2.06342 -0.00000 0.00000 -0.00002 -0.00002 2.06339 R31 2.06738 -0.00000 0.00000 -0.00000 -0.00000 2.06738 R32 2.06333 0.00000 0.00000 0.00005 0.00005 2.06338 R33 2.06514 -0.00000 0.00000 -0.00004 -0.00004 2.06509 A1 1.93581 -0.00001 0.00000 0.00010 0.00010 1.93590 A2 1.95174 0.00005 0.00000 -0.00039 -0.00041 1.95132 A3 1.93783 -0.00001 0.00000 0.00009 0.00011 1.93794 A4 1.85178 -0.00001 0.00000 -0.00020 -0.00019 1.85159 A5 1.90048 0.00000 0.00000 -0.00006 -0.00006 1.90042 A6 1.88310 -0.00003 0.00000 0.00046 0.00046 1.88356 A7 2.11633 -0.00000 0.00000 0.00016 0.00016 2.11649 A8 2.07082 0.00000 0.00000 -0.00024 -0.00024 2.07058 A9 2.09591 0.00000 0.00000 0.00008 0.00008 2.09599 A10 2.12191 0.00000 0.00000 -0.00007 -0.00007 2.12184 A11 2.07565 -0.00000 0.00000 0.00004 0.00004 2.07569 A12 2.08562 0.00000 0.00000 0.00002 0.00003 2.08565 A13 2.07327 -0.00000 0.00000 0.00000 0.00000 2.07328 A14 2.10492 0.00000 0.00000 0.00000 0.00000 2.10492 A15 2.10499 0.00000 0.00000 -0.00000 -0.00001 2.10498 A16 2.12148 -0.00000 0.00000 0.00005 0.00005 2.12153 A17 2.08580 0.00000 0.00000 -0.00002 -0.00002 2.08578 A18 2.07590 0.00000 0.00000 -0.00003 -0.00003 2.07587 A19 2.09634 0.00000 0.00000 -0.00004 -0.00005 2.09629 A20 2.11690 0.00000 0.00000 -0.00008 -0.00008 2.11682 A21 2.06981 -0.00000 0.00000 0.00013 0.00013 2.06994 A22 2.05744 -0.00000 0.00000 -0.00003 -0.00002 2.05742 A23 2.11509 0.00001 0.00000 -0.00026 -0.00029 2.11481 A24 2.11029 -0.00000 0.00000 0.00029 0.00031 2.11060 A25 2.08847 0.00000 0.00000 -0.00038 -0.00038 2.08810 A26 1.80266 0.00000 0.00000 -0.00324 -0.00326 1.79939 A27 1.81376 0.00001 0.00000 0.00267 0.00270 1.81646 A28 0.98224 0.00002 0.00000 -0.00009 -0.00009 0.98215 A29 1.34020 0.00002 0.00000 0.00030 0.00033 1.34053 A30 1.18606 0.00002 0.00000 -0.00082 -0.00083 1.18523 A31 0.80840 0.00001 0.00000 -0.00021 -0.00023 0.80817 A32 1.95203 0.00000 0.00000 0.00010 0.00010 1.95212 A33 1.93633 0.00000 0.00000 -0.00013 -0.00013 1.93621 A34 1.93775 -0.00000 0.00000 -0.00001 -0.00001 1.93774 A35 1.85044 -0.00000 0.00000 0.00017 0.00017 1.85061 A36 1.88379 0.00000 0.00000 -0.00028 -0.00028 1.88350 A37 1.90036 -0.00000 0.00000 0.00016 0.00016 1.90051 A38 2.16566 -0.00006 0.00000 0.00322 0.00316 2.16881 A39 1.61669 -0.00002 0.00000 -0.00078 -0.00079 1.61590 A40 2.91419 0.00004 0.00000 0.00085 0.00086 2.91505 A41 2.12222 -0.00001 0.00000 0.00026 0.00033 2.12255 A42 2.10145 -0.00001 0.00000 -0.00022 -0.00023 2.10122 A43 1.75109 -0.00002 0.00000 0.00001 -0.00000 1.75109 A44 2.05491 0.00001 0.00000 -0.00007 -0.00013 2.05478 A45 1.51590 0.00001 0.00000 -0.00008 -0.00007 1.51583 A46 1.52976 0.00001 0.00000 0.00039 0.00039 1.53015 A47 1.98849 -0.00001 0.00000 -0.00022 -0.00022 1.98827 A48 1.84861 0.00001 0.00000 0.00019 0.00019 1.84880 A49 1.89990 0.00000 0.00000 -0.00002 -0.00003 1.89987 A50 1.91998 -0.00000 0.00000 0.00016 0.00015 1.92013 A51 1.92745 0.00000 0.00000 -0.00005 -0.00005 1.92739 A52 1.87464 -0.00000 0.00000 -0.00004 -0.00003 1.87461 A53 1.93449 0.00000 0.00000 0.00009 0.00009 1.93457 A54 1.92973 0.00000 0.00000 -0.00000 -0.00000 1.92973 A55 1.92839 -0.00000 0.00000 -0.00006 -0.00006 1.92834 A56 1.89070 -0.00000 0.00000 -0.00017 -0.00017 1.89052 A57 1.88252 -0.00000 0.00000 0.00007 0.00007 1.88259 A58 1.89670 0.00000 0.00000 0.00007 0.00007 1.89677 A59 1.74063 -0.00000 0.00000 -0.00094 -0.00095 1.73968 A60 1.32159 0.00001 0.00000 -0.00430 -0.00430 1.31730 A61 2.47068 -0.00001 0.00000 -0.00871 -0.00881 2.46187 A62 3.14286 0.00002 0.00000 -0.00293 -0.00294 3.13992 A63 3.33901 -0.00002 0.00000 -0.00528 -0.00530 3.33371 D1 2.21742 -0.00001 0.00000 -0.00403 -0.00402 2.21340 D2 -0.90711 -0.00000 0.00000 -0.00424 -0.00423 -0.91135 D3 -2.00247 0.00001 0.00000 -0.00447 -0.00446 -2.00693 D4 1.15618 0.00002 0.00000 -0.00467 -0.00467 1.15151 D5 0.10186 0.00000 0.00000 -0.00409 -0.00408 0.09777 D6 -3.02268 0.00001 0.00000 -0.00430 -0.00430 -3.02697 D7 -0.74429 0.00001 0.00000 0.01177 0.01178 -0.73250 D8 1.36846 0.00003 0.00000 0.01154 0.01154 1.38001 D9 -2.88021 0.00001 0.00000 0.01159 0.01160 -2.86861 D10 -3.12507 0.00000 0.00000 0.00006 0.00005 -3.12502 D11 0.01405 0.00000 0.00000 -0.00000 -0.00001 0.01404 D12 -0.00078 -0.00001 0.00000 0.00026 0.00026 -0.00052 D13 3.13834 -0.00000 0.00000 0.00020 0.00020 3.13855 D14 3.12224 -0.00000 0.00000 -0.00012 -0.00010 3.12214 D15 0.00956 0.00000 0.00000 -0.00022 -0.00021 0.00935 D16 -0.00250 0.00000 0.00000 -0.00032 -0.00031 -0.00282 D17 -3.11518 0.00001 0.00000 -0.00043 -0.00042 -3.11560 D18 0.00497 0.00000 0.00000 -0.00005 -0.00005 0.00492 D19 -3.13959 0.00000 0.00000 -0.00013 -0.00012 -3.13972 D20 -3.13414 0.00000 0.00000 0.00001 0.00001 -3.13413 D21 0.00449 -0.00000 0.00000 -0.00007 -0.00007 0.00442 D22 -0.00592 -0.00000 0.00000 -0.00010 -0.00010 -0.00603 D23 3.13454 -0.00000 0.00000 -0.00014 -0.00014 3.13441 D24 3.13864 0.00000 0.00000 -0.00003 -0.00003 3.13861 D25 -0.00408 -0.00000 0.00000 -0.00006 -0.00006 -0.00414 D26 0.00267 -0.00000 0.00000 0.00004 0.00004 0.00270 D27 3.12633 -0.00000 0.00000 0.00025 0.00025 3.12658 D28 -3.13781 -0.00000 0.00000 0.00007 0.00007 -3.13773 D29 -0.01414 -0.00000 0.00000 0.00029 0.00028 -0.01385 D30 0.00158 -0.00000 0.00000 0.00017 0.00017 0.00175 D31 3.11434 -0.00000 0.00000 0.00027 0.00026 3.11461 D32 -3.12257 -0.00000 0.00000 -0.00003 -0.00004 -3.12261 D33 -0.00981 -0.00000 0.00000 0.00006 0.00006 -0.00975 D34 2.01238 0.00001 0.00000 -0.00580 -0.00580 2.00658 D35 -2.20866 0.00000 0.00000 -0.00561 -0.00561 -2.21427 D36 -0.09295 0.00000 0.00000 -0.00550 -0.00550 -0.09846 D37 -1.14687 0.00001 0.00000 -0.00559 -0.00559 -1.15246 D38 0.91527 0.00000 0.00000 -0.00540 -0.00540 0.90987 D39 3.03098 0.00000 0.00000 -0.00529 -0.00530 3.02569 D40 -1.57305 0.00000 0.00000 -0.00285 -0.00282 -1.57587 D41 -1.15769 0.00001 0.00000 -0.00575 -0.00576 -1.16345 D42 -1.99077 -0.00000 0.00000 -0.00539 -0.00537 -1.99614 D43 1.59833 0.00000 0.00000 -0.00295 -0.00293 1.59540 D44 2.01369 0.00001 0.00000 -0.00585 -0.00587 2.00782 D45 1.18061 0.00000 0.00000 -0.00549 -0.00547 1.17514 D46 3.14091 -0.00000 0.00000 -0.00838 -0.00842 3.13249 D47 0.10257 -0.00001 0.00000 -0.01119 -0.01120 0.09137 D48 -0.21078 0.00001 0.00000 -0.00172 -0.00173 -0.21251 D49 3.03406 -0.00000 0.00000 -0.00452 -0.00451 3.02955 D50 0.29397 -0.00001 0.00000 0.00241 0.00242 0.29639 D51 -0.05603 -0.00001 0.00000 0.00332 0.00335 -0.05268 D52 0.78012 -0.00001 0.00000 0.00294 0.00295 0.78307 D53 1.05626 -0.00000 0.00000 0.00698 0.00699 1.06325 D54 -2.28275 0.00002 0.00000 0.01225 0.01229 -2.27046 D55 2.74365 0.00000 0.00000 0.01368 0.01375 2.75741 D56 -0.18070 -0.00002 0.00000 -0.01247 -0.01250 -0.19320 D57 -0.46702 -0.00001 0.00000 -0.03024 -0.03021 -0.49724 D58 -1.72968 -0.00001 0.00000 0.00311 0.00312 -1.72657 D59 0.38305 -0.00001 0.00000 0.00330 0.00331 0.38637 D60 2.39409 -0.00001 0.00000 0.00335 0.00336 2.39745 D61 -0.22915 -0.00000 0.00000 0.00387 0.00385 -0.22530 D62 1.88358 -0.00000 0.00000 0.00407 0.00405 1.88763 D63 -2.38856 -0.00000 0.00000 0.00412 0.00410 -2.38447 D64 3.01772 -0.00000 0.00000 0.00425 0.00425 3.02197 D65 -1.15273 -0.00001 0.00000 0.00445 0.00444 -1.14828 D66 0.85831 -0.00000 0.00000 0.00449 0.00449 0.86280 D67 1.38829 -0.00000 0.00000 0.00383 0.00384 1.39212 D68 -2.78216 -0.00001 0.00000 0.00403 0.00403 -2.77813 D69 -0.77112 -0.00000 0.00000 0.00407 0.00408 -0.76704 D70 -1.27207 0.00000 0.00000 0.01879 0.01875 -1.25333 D71 1.76693 0.00001 0.00000 0.01842 0.01836 1.78529 D72 -3.02085 0.00002 0.00000 0.01882 0.01878 -3.00207 D73 3.11450 0.00000 0.00000 0.00041 0.00041 3.11491 D74 -1.07177 0.00000 0.00000 0.00025 0.00025 -1.07151 D75 1.02869 0.00000 0.00000 0.00030 0.00030 1.02899 D76 1.04201 0.00000 0.00000 0.00020 0.00020 1.04221 D77 3.13893 0.00000 0.00000 0.00004 0.00004 3.13897 D78 -1.04380 0.00000 0.00000 0.00009 0.00009 -1.04371 D79 -1.02425 0.00000 0.00000 0.00018 0.00018 -1.02407 D80 1.07267 0.00000 0.00000 0.00002 0.00002 1.07269 D81 -3.11006 0.00000 0.00000 0.00007 0.00007 -3.10999 D82 -0.36818 0.00001 0.00000 -0.00313 -0.00314 -0.37132 D83 1.78828 0.00000 0.00000 -0.00319 -0.00319 1.78508 D84 -2.39640 0.00001 0.00000 -0.00318 -0.00319 -2.39959 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.031122 0.001800 NO RMS Displacement 0.007442 0.001200 NO Predicted change in Energy=-7.627759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003880 0.127971 0.003611 2 6 0 0.008104 0.048444 1.506799 3 6 0 1.200626 -0.055248 2.214588 4 6 0 1.218155 -0.148905 3.605010 5 6 0 0.006360 -0.143543 4.293432 6 6 0 -1.209237 -0.040261 3.626104 7 6 0 -1.238310 0.060352 2.202427 8 8 0 -2.372570 0.127963 1.556878 9 6 0 -2.515321 -0.054302 4.374255 10 1 0 -3.046531 0.898878 4.284588 11 1 0 -3.189349 -0.815012 3.969743 12 1 0 -2.356052 -0.251897 5.437906 13 1 0 0.006161 -0.222834 5.378043 14 1 0 2.157473 -0.227406 4.141260 15 1 0 2.139161 -0.065414 1.665325 16 1 0 -0.663845 -0.633168 -0.422507 17 1 0 -0.384549 1.091733 -0.349548 18 1 0 1.001539 -0.006649 -0.404578 19 6 0 -3.235153 2.046516 1.123185 20 6 0 -4.405741 1.436845 0.420478 21 6 0 -4.276704 1.424349 -1.101191 22 1 0 -5.145419 0.944529 -1.561582 23 1 0 -4.201864 2.442629 -1.488150 24 1 0 -3.386380 0.868234 -1.404957 25 1 0 -4.482743 0.412748 0.798252 26 1 0 -5.312542 1.965208 0.721791 27 1 0 -2.314186 2.245712 0.611912 28 1 0 -3.262832 2.208849 2.182903 29 35 0 -3.762468 4.497914 0.837670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505338 0.000000 3 C 2.524445 1.390621 0.000000 4 C 3.813149 2.430156 1.393683 0.000000 5 C 4.298418 2.793239 2.399096 1.393700 0.000000 6 C 3.821471 2.445657 2.792855 2.429913 1.390565 7 C 2.522535 1.427441 2.441704 2.836414 2.441942 8 O 2.832549 2.382528 3.637840 4.143043 3.636173 9 C 5.044114 3.821064 4.297956 3.813073 2.524554 10 H 5.308370 4.215465 4.820125 4.443785 3.225967 11 H 5.173648 4.127391 4.788496 4.472451 3.281494 12 H 5.933682 4.597068 4.803999 4.018093 2.627271 13 H 5.385879 3.880738 3.385599 2.148963 1.087505 14 H 4.681654 3.411197 2.158069 1.084456 2.158119 15 H 2.718698 2.139976 1.087492 2.148860 3.385541 16 H 1.093830 2.153679 3.280932 4.471838 4.788423 17 H 1.094745 2.165330 3.225389 4.443689 4.820372 18 H 1.093439 2.154834 2.627171 4.017954 4.804209 19 C 3.921146 3.828599 5.028391 5.550791 5.035299 20 C 4.611215 4.752870 6.072604 6.654626 6.079805 21 C 4.599805 5.201375 6.571509 7.403845 7.064338 22 H 5.436177 6.064382 7.451933 8.269483 7.874384 23 H 5.020564 5.694354 7.009747 7.876099 7.604218 24 H 3.738096 4.546746 5.915619 6.880123 6.708653 25 H 4.557715 4.560971 5.875858 6.379152 5.716449 26 H 5.663313 5.709596 6.980834 7.445295 6.744936 27 H 3.192550 3.319916 4.496320 5.212510 4.964581 28 H 4.438484 3.977875 5.004958 5.259338 4.547054 29 Br 5.824006 5.870497 6.874554 7.352394 6.905757 6 7 8 9 10 6 C 0.000000 7 C 1.427523 0.000000 8 O 2.379777 1.306848 0.000000 9 C 1.505252 2.522050 2.826872 0.000000 10 H 2.165926 2.882392 2.913577 1.094886 0.000000 11 H 2.153874 2.774207 2.716292 1.093903 1.748411 12 H 2.154670 3.437320 3.899608 1.093510 1.769516 13 H 2.140050 3.422490 4.514722 2.719166 3.431153 14 H 3.411033 3.920870 5.227486 4.681800 5.326417 15 H 3.880341 3.422222 4.517175 5.385408 5.889125 16 H 4.127983 2.775115 2.723422 5.174164 5.493733 17 H 4.215131 2.881880 2.918140 5.307344 5.347762 18 H 4.597288 3.437716 3.905131 5.933618 6.260601 19 C 3.837132 3.016122 2.147787 3.937137 3.368549 20 C 4.761882 3.886218 2.671771 4.629207 4.131369 21 C 5.822521 4.691078 3.517339 5.938803 5.549419 22 H 6.586002 5.496820 4.252090 6.568808 6.211692 23 H 6.424652 5.298892 4.239835 6.591425 6.086252 24 H 5.556698 4.275524 3.216875 5.916850 5.699769 25 H 4.349461 3.552779 2.260409 4.108124 3.801785 26 H 5.412398 4.734989 3.565989 5.024277 4.354927 27 H 3.941058 2.909131 2.319748 4.414266 3.979804 28 H 3.370249 2.952137 2.348311 3.237691 2.485938 29 Br 5.906723 5.284495 4.641719 5.897921 5.034567 11 12 13 14 15 11 H 0.000000 12 H 1.779602 0.000000 13 H 3.541930 2.363150 0.000000 14 H 5.381748 4.696147 2.481491 0.000000 15 H 5.853653 5.871463 4.284710 2.481296 0.000000 16 H 5.069822 6.111740 5.853517 5.380748 3.540936 17 H 5.491708 6.259935 5.889486 5.326290 3.430424 18 H 6.111602 6.743010 5.871645 4.695696 2.362654 19 C 4.036500 4.967126 5.810326 6.584825 5.799777 20 C 4.375814 5.676941 6.840823 7.725913 6.829506 21 C 5.649022 7.018439 7.939560 8.462282 7.143971 22 H 6.125173 7.629209 8.721233 9.339597 8.031065 23 H 6.436304 7.657529 8.482734 8.902838 7.512874 24 H 5.635561 7.010068 7.662171 7.918034 6.389830 25 H 3.638491 5.146937 6.444277 7.461767 6.695525 26 H 4.773548 5.991504 7.399784 8.503026 7.780845 27 H 4.626983 5.434153 5.847541 6.210342 5.126722 28 H 3.513108 4.180019 5.177675 6.257013 5.884019 29 Br 6.193991 6.760243 7.556654 8.263659 7.505877 16 17 18 19 20 16 H 0.000000 17 H 1.748890 0.000000 18 H 1.779425 1.769382 0.000000 19 C 4.022623 3.347611 4.949657 0.000000 20 C 4.358596 4.108775 5.657125 1.495249 0.000000 21 C 4.212687 3.977998 5.512973 2.533726 1.527181 22 H 4.885809 4.914935 6.326808 3.474401 2.172109 23 H 4.807671 4.206332 5.852221 2.812562 2.167033 24 H 3.260616 3.189801 4.584759 2.793335 2.166709 25 H 4.143450 4.309717 5.630279 2.081167 1.094265 26 H 5.447142 5.118187 6.710033 2.117373 1.091900 27 H 3.475860 2.445317 4.135265 1.072035 2.250670 28 H 4.649727 3.993216 5.457871 1.072437 2.237940 29 Br 6.125155 4.941851 6.673083 2.523674 3.155629 21 22 23 24 25 21 C 0.000000 22 H 1.094008 0.000000 23 H 1.091894 1.772002 0.000000 24 H 1.092801 1.767645 1.775008 0.000000 25 H 2.161867 2.508136 3.070333 2.502720 0.000000 26 H 2.165353 2.506693 2.519003 3.071890 1.761972 27 H 2.731453 3.799083 2.830612 2.667360 2.845543 28 H 3.525429 4.377649 3.796455 3.832135 2.575154 29 Br 3.670207 4.505054 3.134758 4.283153 4.148365 26 27 28 29 26 H 0.000000 27 H 3.013451 0.000000 28 H 2.528936 1.835566 0.000000 29 Br 2.971658 2.687173 2.701686 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 -1.679914 2.413807 -0.790179 2 6 0 -2.354354 1.086133 -0.570047 3 6 0 -3.486480 0.723291 -1.291478 4 6 0 -4.127367 -0.495936 -1.079105 5 6 0 -3.617543 -1.363161 -0.114532 6 6 0 -2.487241 -1.041385 0.628803 7 6 0 -1.820772 0.203003 0.416339 8 8 0 -0.775121 0.534758 1.126552 9 6 0 -1.952947 -1.974210 1.682441 10 1 0 -0.961101 -2.357832 1.421960 11 1 0 -1.835133 -1.456939 2.639088 12 1 0 -2.618651 -2.830355 1.822504 13 1 0 -4.112433 -2.314660 0.065474 14 1 0 -5.008375 -0.763700 -1.651968 15 1 0 -3.878595 1.411766 -2.036385 16 1 0 -1.562673 2.953600 0.153930 17 1 0 -0.671304 2.294704 -1.198820 18 1 0 -2.252918 3.034833 -1.484153 19 6 0 1.190552 0.033024 0.421302 20 6 0 1.850173 0.663958 1.605614 21 6 0 2.381589 2.071168 1.341720 22 1 0 2.828574 2.494410 2.246111 23 1 0 3.142547 2.053247 0.558868 24 1 0 1.571170 2.733228 1.026902 25 1 0 1.090666 0.691945 2.392876 26 1 0 2.654572 0.011259 1.950825 27 1 0 0.928178 0.604872 -0.446689 28 1 0 0.878243 -0.992327 0.456507 29 35 0 3.218115 -0.736122 -0.869563 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8382655 0.2429255 0.2327242 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 1035.0530694924 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002848 -0.000015 -0.000505 Ang= 0.33 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. SCF Done: E(RB3LYP) = -3078.38704928 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0017 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 -0.000063209 0.000016131 0.000128503 2 6 -0.000034951 0.000011273 -0.000008839 3 6 0.000008701 -0.000021112 0.000013114 4 6 0.000009504 0.000003514 -0.000013033 5 6 -0.000016015 -0.000015569 -0.000000985 6 6 0.000013099 -0.000004777 0.000019254 7 6 0.000029747 -0.000014049 -0.000047699 8 8 -0.000073671 0.000079358 0.000036239 9 6 0.000000073 0.000004925 -0.000000084 10 1 -0.000004763 -0.000004137 -0.000008348 11 1 0.000001761 -0.000005597 0.000005148 12 1 0.000000805 0.000006560 0.000000571 13 1 0.000000350 0.000000354 -0.000000072 14 1 -0.000000185 0.000003467 0.000000041 15 1 -0.000000573 0.000002732 -0.000000492 16 1 0.000008901 -0.000005608 -0.000007839 17 1 0.000066078 -0.000024477 -0.000156197 18 1 0.000009076 0.000012093 0.000003792 19 6 0.000043575 0.000002535 0.000015798 20 6 -0.000041999 -0.000001484 0.000004288 21 6 -0.000007494 0.000015786 -0.000002698 22 1 -0.000001749 0.000002181 -0.000000443 23 1 0.000002435 -0.000000833 0.000000175 24 1 -0.000002661 -0.000004848 0.000000584 25 1 0.000063518 -0.000041494 -0.000034994 26 1 0.000000563 -0.000013003 0.000017133 27 1 0.000005982 -0.000000907 0.000054733 28 1 -0.000010832 -0.000000928 -0.000007531 29 35 -0.000006064 -0.000002086 -0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156197 RMS 0.000031395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077566 RMS 0.000013498 Search for a saddle point. Step number 33 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01028 0.00017 0.00077 0.00144 0.00369 Eigenvalues --- 0.00745 0.00869 0.01498 0.01584 0.01705 Eigenvalues --- 0.01810 0.02012 0.02163 0.02172 0.02174 Eigenvalues --- 0.02265 0.02352 0.02830 0.03256 0.03575 Eigenvalues --- 0.04013 0.04720 0.04949 0.05279 0.05547 Eigenvalues --- 0.05605 0.06643 0.06859 0.07066 0.07102 Eigenvalues --- 0.07508 0.08377 0.09302 0.11387 0.11590 Eigenvalues --- 0.12370 0.13156 0.14524 0.15937 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16271 0.18322 0.21454 Eigenvalues --- 0.22093 0.23561 0.24782 0.24941 0.28646 Eigenvalues --- 0.29661 0.30168 0.31167 0.31601 0.31707 Eigenvalues --- 0.32247 0.32751 0.34285 0.34291 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37157 Eigenvalues --- 0.39631 0.43772 0.44977 0.46622 0.46767 Eigenvalues --- 0.59594 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53419 -0.43334 0.25574 0.24551 0.24096 D70 D71 D66 D64 D65 1 -0.21122 0.20277 -0.18478 -0.18023 -0.17000 RFO step: Lambda0=5.116896624D-09 Lambda=-1.52528559D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00840146 RMS(Int)= 0.00006108 Iteration 2 RMS(Cart)= 0.00007085 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84468 -0.00003 0.00000 -0.00005 -0.00002 2.84466 R2 2.06704 0.00000 0.00000 0.00004 0.00004 2.06708 R3 2.06877 0.00002 0.00000 -0.00004 -0.00002 2.06875 R4 2.06630 0.00001 0.00000 0.00000 0.00000 2.06630 R5 2.62789 0.00001 0.00000 -0.00002 -0.00002 2.62788 R6 2.69747 -0.00004 0.00000 0.00003 0.00005 2.69752 R7 2.63368 -0.00001 0.00000 0.00000 0.00000 2.63368 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.63371 0.00001 0.00000 -0.00000 0.00000 2.63371 R10 2.04933 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62779 -0.00001 0.00000 0.00001 0.00001 2.62779 R12 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 R13 2.69763 0.00001 0.00000 0.00003 0.00003 2.69766 R14 2.84451 0.00000 0.00000 0.00003 0.00003 2.84454 R15 2.46958 -0.00001 0.00000 -0.00002 -0.00003 2.46955 R16 4.05873 -0.00003 0.00000 0.00063 0.00063 4.05936 R17 4.27155 -0.00004 0.00000 0.00079 0.00079 4.27234 R18 4.38369 -0.00000 0.00000 0.00228 0.00222 4.38591 R19 4.43766 -0.00002 0.00000 -0.00055 -0.00052 4.43715 R20 2.06904 -0.00000 0.00000 0.00006 0.00006 2.06909 R21 2.06718 0.00000 0.00000 -0.00007 -0.00007 2.06711 R22 2.06643 -0.00000 0.00000 0.00000 0.00000 2.06644 R23 4.62098 0.00006 0.00000 0.01408 0.01407 4.63505 R24 2.82561 0.00003 0.00000 0.00008 0.00008 2.82569 R25 2.02585 0.00002 0.00000 0.00010 0.00010 2.02595 R26 2.02661 0.00000 0.00000 -0.00004 -0.00003 2.02658 R27 4.76905 0.00000 0.00000 -0.00082 -0.00082 4.76823 R28 2.88595 0.00000 0.00000 -0.00004 -0.00004 2.88591 R29 2.06786 0.00000 0.00000 -0.00003 -0.00003 2.06783 R30 2.06339 -0.00000 0.00000 -0.00003 -0.00003 2.06336 R31 2.06738 0.00000 0.00000 -0.00000 -0.00000 2.06737 R32 2.06338 -0.00000 0.00000 0.00006 0.00006 2.06344 R33 2.06509 -0.00000 0.00000 -0.00005 -0.00005 2.06504 A1 1.93590 -0.00001 0.00000 0.00004 0.00004 1.93594 A2 1.95132 0.00007 0.00000 0.00002 0.00001 1.95134 A3 1.93794 -0.00002 0.00000 -0.00001 -0.00001 1.93793 A4 1.85159 -0.00001 0.00000 -0.00012 -0.00012 1.85147 A5 1.90042 0.00000 0.00000 -0.00010 -0.00010 1.90032 A6 1.88356 -0.00004 0.00000 0.00017 0.00017 1.88373 A7 2.11649 -0.00001 0.00000 0.00005 0.00006 2.11655 A8 2.07058 0.00000 0.00000 -0.00013 -0.00012 2.07046 A9 2.09599 0.00000 0.00000 0.00007 0.00006 2.09605 A10 2.12184 0.00000 0.00000 -0.00004 -0.00004 2.12180 A11 2.07569 -0.00000 0.00000 0.00002 0.00002 2.07571 A12 2.08565 0.00000 0.00000 0.00002 0.00002 2.08567 A13 2.07328 -0.00000 0.00000 -0.00001 -0.00001 2.07327 A14 2.10492 0.00000 0.00000 0.00001 0.00001 2.10493 A15 2.10498 0.00000 0.00000 0.00000 0.00000 2.10498 A16 2.12153 -0.00000 0.00000 0.00005 0.00005 2.12159 A17 2.08578 0.00000 0.00000 -0.00002 -0.00003 2.08575 A18 2.07587 0.00000 0.00000 -0.00003 -0.00003 2.07585 A19 2.09629 0.00000 0.00000 -0.00002 -0.00003 2.09627 A20 2.11682 0.00000 0.00000 -0.00009 -0.00008 2.11674 A21 2.06994 -0.00001 0.00000 0.00011 0.00011 2.07005 A22 2.05742 0.00000 0.00000 -0.00005 -0.00004 2.05737 A23 2.11481 0.00000 0.00000 -0.00024 -0.00027 2.11453 A24 2.11060 -0.00000 0.00000 0.00029 0.00032 2.11091 A25 2.08810 0.00001 0.00000 -0.00050 -0.00050 2.08760 A26 1.79939 0.00001 0.00000 -0.00382 -0.00386 1.79553 A27 1.81646 0.00001 0.00000 0.00305 0.00308 1.81954 A28 0.98215 0.00002 0.00000 -0.00010 -0.00010 0.98205 A29 1.34053 0.00001 0.00000 0.00036 0.00038 1.34091 A30 1.18523 0.00002 0.00000 -0.00087 -0.00088 1.18435 A31 0.80817 0.00001 0.00000 -0.00016 -0.00018 0.80799 A32 1.95212 0.00000 0.00000 0.00011 0.00011 1.95224 A33 1.93621 0.00000 0.00000 -0.00012 -0.00012 1.93608 A34 1.93774 -0.00000 0.00000 -0.00001 -0.00001 1.93773 A35 1.85061 -0.00000 0.00000 0.00016 0.00016 1.85077 A36 1.88350 0.00000 0.00000 -0.00027 -0.00027 1.88323 A37 1.90051 -0.00000 0.00000 0.00013 0.00013 1.90064 A38 2.16881 -0.00008 0.00000 0.00081 0.00073 2.16955 A39 1.61590 -0.00001 0.00000 -0.00072 -0.00073 1.61517 A40 2.91505 0.00002 0.00000 0.00077 0.00078 2.91583 A41 2.12255 -0.00001 0.00000 0.00034 0.00043 2.12298 A42 2.10122 -0.00000 0.00000 -0.00031 -0.00033 2.10089 A43 1.75109 -0.00001 0.00000 0.00002 0.00000 1.75109 A44 2.05478 0.00002 0.00000 -0.00007 -0.00015 2.05463 A45 1.51583 0.00001 0.00000 -0.00006 -0.00004 1.51579 A46 1.53015 0.00001 0.00000 0.00046 0.00047 1.53062 A47 1.98827 -0.00000 0.00000 -0.00020 -0.00019 1.98808 A48 1.84880 -0.00000 0.00000 0.00018 0.00018 1.84898 A49 1.89987 0.00000 0.00000 -0.00003 -0.00004 1.89984 A50 1.92013 -0.00000 0.00000 0.00014 0.00014 1.92027 A51 1.92739 -0.00000 0.00000 -0.00004 -0.00004 1.92735 A52 1.87461 0.00000 0.00000 -0.00003 -0.00003 1.87458 A53 1.93457 -0.00000 0.00000 0.00009 0.00009 1.93466 A54 1.92973 0.00000 0.00000 -0.00000 -0.00000 1.92973 A55 1.92834 -0.00000 0.00000 -0.00006 -0.00006 1.92827 A56 1.89052 -0.00000 0.00000 -0.00020 -0.00020 1.89033 A57 1.88259 -0.00000 0.00000 0.00009 0.00009 1.88268 A58 1.89677 0.00000 0.00000 0.00009 0.00009 1.89685 A59 1.73968 0.00000 0.00000 -0.00103 -0.00104 1.73864 A60 1.31730 0.00001 0.00000 -0.00442 -0.00441 1.31288 A61 2.46187 0.00000 0.00000 -0.00943 -0.00956 2.45231 A62 3.13992 0.00003 0.00000 -0.00346 -0.00348 3.13644 A63 3.33371 -0.00002 0.00000 -0.00624 -0.00627 3.32743 D1 2.21340 -0.00001 0.00000 -0.00294 -0.00293 2.21047 D2 -0.91135 -0.00000 0.00000 -0.00274 -0.00273 -0.91408 D3 -2.00693 0.00001 0.00000 -0.00305 -0.00305 -2.00998 D4 1.15151 0.00002 0.00000 -0.00285 -0.00285 1.14866 D5 0.09777 0.00000 0.00000 -0.00283 -0.00283 0.09495 D6 -3.02697 0.00001 0.00000 -0.00263 -0.00263 -3.02960 D7 -0.73250 0.00001 0.00000 0.01157 0.01159 -0.72092 D8 1.38001 0.00003 0.00000 0.01156 0.01156 1.39157 D9 -2.86861 0.00001 0.00000 0.01146 0.01147 -2.85714 D10 -3.12502 0.00000 0.00000 0.00042 0.00041 -3.12461 D11 0.01404 0.00001 0.00000 0.00033 0.00033 0.01437 D12 -0.00052 -0.00001 0.00000 0.00021 0.00021 -0.00031 D13 3.13855 -0.00000 0.00000 0.00013 0.00013 3.13867 D14 3.12214 -0.00000 0.00000 -0.00060 -0.00058 3.12155 D15 0.00935 0.00000 0.00000 -0.00060 -0.00059 0.00875 D16 -0.00282 0.00000 0.00000 -0.00039 -0.00039 -0.00320 D17 -3.11560 0.00001 0.00000 -0.00040 -0.00040 -3.11600 D18 0.00492 0.00000 0.00000 0.00007 0.00007 0.00499 D19 -3.13972 0.00000 0.00000 -0.00007 -0.00007 -3.13979 D20 -3.13413 -0.00000 0.00000 0.00015 0.00015 -3.13398 D21 0.00442 -0.00000 0.00000 0.00001 0.00001 0.00443 D22 -0.00603 -0.00000 0.00000 -0.00015 -0.00015 -0.00617 D23 3.13441 -0.00000 0.00000 -0.00022 -0.00022 3.13419 D24 3.13861 -0.00000 0.00000 -0.00001 -0.00001 3.13860 D25 -0.00414 -0.00000 0.00000 -0.00009 -0.00009 -0.00423 D26 0.00270 -0.00000 0.00000 -0.00005 -0.00005 0.00266 D27 3.12658 -0.00000 0.00000 0.00014 0.00014 3.12673 D28 -3.13773 -0.00000 0.00000 0.00003 0.00003 -3.13771 D29 -0.01385 -0.00000 0.00000 0.00022 0.00022 -0.01364 D30 0.00175 -0.00000 0.00000 0.00031 0.00031 0.00206 D31 3.11461 -0.00001 0.00000 0.00031 0.00031 3.11492 D32 -3.12261 -0.00000 0.00000 0.00013 0.00013 -3.12248 D33 -0.00975 -0.00000 0.00000 0.00013 0.00013 -0.00962 D34 2.00658 0.00001 0.00000 -0.00536 -0.00536 2.00122 D35 -2.21427 0.00001 0.00000 -0.00516 -0.00516 -2.21943 D36 -0.09846 0.00001 0.00000 -0.00509 -0.00508 -0.10354 D37 -1.15246 0.00001 0.00000 -0.00517 -0.00517 -1.15763 D38 0.90987 0.00001 0.00000 -0.00497 -0.00497 0.90490 D39 3.02569 0.00001 0.00000 -0.00490 -0.00490 3.02079 D40 -1.57587 0.00000 0.00000 -0.00352 -0.00349 -1.57936 D41 -1.16345 0.00001 0.00000 -0.00683 -0.00685 -1.17030 D42 -1.99614 -0.00000 0.00000 -0.00644 -0.00641 -2.00254 D43 1.59540 0.00001 0.00000 -0.00352 -0.00349 1.59192 D44 2.00782 0.00001 0.00000 -0.00683 -0.00685 2.00097 D45 1.17514 0.00000 0.00000 -0.00644 -0.00641 1.16873 D46 3.13249 -0.00000 0.00000 -0.00966 -0.00970 3.12280 D47 0.09137 -0.00001 0.00000 -0.01208 -0.01209 0.07928 D48 -0.21251 0.00001 0.00000 -0.00176 -0.00176 -0.21427 D49 3.02955 0.00000 0.00000 -0.00418 -0.00416 3.02540 D50 0.29639 -0.00001 0.00000 0.00246 0.00247 0.29885 D51 -0.05268 -0.00002 0.00000 0.00338 0.00342 -0.04926 D52 0.78307 -0.00001 0.00000 0.00304 0.00305 0.78612 D53 1.06325 -0.00000 0.00000 0.00774 0.00776 1.07101 D54 -2.27046 0.00002 0.00000 0.01398 0.01403 -2.25643 D55 2.75741 0.00001 0.00000 0.01553 0.01562 2.77302 D56 -0.19320 -0.00002 0.00000 -0.01307 -0.01310 -0.20630 D57 -0.49724 -0.00001 0.00000 -0.03298 -0.03295 -0.53019 D58 -1.72657 -0.00001 0.00000 0.00321 0.00323 -1.72334 D59 0.38637 -0.00001 0.00000 0.00339 0.00340 0.38977 D60 2.39745 -0.00001 0.00000 0.00343 0.00344 2.40090 D61 -0.22530 -0.00001 0.00000 0.00382 0.00380 -0.22150 D62 1.88763 -0.00001 0.00000 0.00400 0.00398 1.89161 D63 -2.38447 -0.00001 0.00000 0.00404 0.00402 -2.38045 D64 3.02197 -0.00001 0.00000 0.00433 0.00433 3.02630 D65 -1.14828 -0.00001 0.00000 0.00451 0.00451 -1.14378 D66 0.86280 -0.00001 0.00000 0.00455 0.00455 0.86735 D67 1.39212 -0.00001 0.00000 0.00384 0.00385 1.39597 D68 -2.77813 -0.00001 0.00000 0.00402 0.00402 -2.77411 D69 -0.76704 -0.00001 0.00000 0.00406 0.00406 -0.76298 D70 -1.25333 0.00000 0.00000 0.02104 0.02099 -1.23233 D71 1.78529 0.00000 0.00000 0.02054 0.02046 1.80575 D72 -3.00207 0.00001 0.00000 0.02104 0.02099 -2.98108 D73 3.11491 0.00000 0.00000 0.00086 0.00086 3.11577 D74 -1.07151 0.00000 0.00000 0.00067 0.00067 -1.07085 D75 1.02899 0.00000 0.00000 0.00073 0.00073 1.02972 D76 1.04221 0.00000 0.00000 0.00066 0.00066 1.04287 D77 3.13897 0.00000 0.00000 0.00047 0.00047 3.13944 D78 -1.04371 0.00000 0.00000 0.00053 0.00053 -1.04317 D79 -1.02407 0.00000 0.00000 0.00064 0.00064 -1.02344 D80 1.07269 0.00000 0.00000 0.00045 0.00045 1.07313 D81 -3.10999 0.00000 0.00000 0.00051 0.00051 -3.10948 D82 -0.37132 0.00001 0.00000 -0.00318 -0.00319 -0.37451 D83 1.78508 0.00001 0.00000 -0.00323 -0.00323 1.78185 D84 -2.39959 0.00001 0.00000 -0.00321 -0.00322 -2.40281 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.034889 0.001800 NO RMS Displacement 0.008439 0.001200 NO Predicted change in Energy=-7.607412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011033 0.122340 0.001627 2 6 0 0.004298 0.046318 1.504957 3 6 0 1.198329 -0.056022 2.210377 4 6 0 1.218794 -0.146916 3.600945 5 6 0 0.008447 -0.140207 4.291901 6 6 0 -1.208581 -0.038101 3.626997 7 6 0 -1.240672 0.059927 2.203191 8 8 0 -2.376071 0.126765 1.559599 9 6 0 -2.512998 -0.050513 4.378112 10 1 0 -3.041865 0.904355 4.292273 11 1 0 -3.189873 -0.808414 3.973176 12 1 0 -2.351811 -0.251118 5.440912 13 1 0 0.010547 -0.217554 5.376650 14 1 0 2.159233 -0.224461 4.135366 15 1 0 2.135687 -0.067399 1.659130 16 1 0 -0.669844 -0.641547 -0.421400 17 1 0 -0.395126 1.084206 -0.352966 18 1 0 0.993878 -0.010637 -0.408353 19 6 0 -3.241280 2.045443 1.130050 20 6 0 -4.404787 1.435196 0.416090 21 6 0 -4.262781 1.426843 -1.104428 22 1 0 -5.126957 0.947282 -1.573545 23 1 0 -4.185999 2.446255 -1.488096 24 1 0 -3.369209 0.872629 -1.401972 25 1 0 -4.483176 0.410065 0.790708 26 1 0 -5.315051 1.961195 0.710972 27 1 0 -2.317409 2.251046 0.626505 28 1 0 -3.276893 2.201321 2.190486 29 35 0 -3.775894 4.495937 0.854383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505329 0.000000 3 C 2.524470 1.390612 0.000000 4 C 3.813144 2.430125 1.393686 0.000000 5 C 4.298344 2.793182 2.399093 1.393702 0.000000 6 C 3.821410 2.445661 2.792911 2.429953 1.390568 7 C 2.522457 1.427468 2.441766 2.836454 2.441938 8 O 2.832085 2.382355 3.637755 4.143073 3.636299 9 C 5.044138 3.821148 4.298029 3.813077 2.524512 10 H 5.311038 4.217163 4.820359 4.442558 3.224207 11 H 5.171511 4.126185 4.788515 4.473531 3.282885 12 H 5.933341 4.596897 4.803948 4.018154 2.627423 13 H 5.385803 3.880680 3.385588 2.148949 1.087506 14 H 4.681680 3.411176 2.158076 1.084456 2.158120 15 H 2.718773 2.139982 1.087494 2.148875 3.385548 16 H 1.093849 2.153712 3.280116 4.471115 4.788175 17 H 1.094737 2.165323 3.226445 4.444526 4.820461 18 H 1.093441 2.154824 2.627091 4.017913 4.804190 19 C 3.925067 3.830251 5.029253 5.550137 5.033397 20 C 4.604394 4.749173 6.069441 6.653650 6.081155 21 C 4.582842 5.188708 6.558242 7.393573 7.058286 22 H 5.416121 6.051337 7.438677 8.260821 7.871369 23 H 5.005016 5.681254 6.995075 7.863502 7.595494 24 H 3.716230 4.529191 5.896937 6.864286 6.697356 25 H 4.550329 4.558495 5.874708 6.381232 5.721523 26 H 5.658371 5.708996 6.981511 7.448974 6.751190 27 H 3.200192 3.320064 4.493510 5.205982 4.956090 28 H 4.447370 3.984997 5.012345 5.264486 4.548863 29 Br 5.833500 5.874709 6.877641 7.351640 6.901565 6 7 8 9 10 6 C 0.000000 7 C 1.427538 0.000000 8 O 2.379989 1.306832 0.000000 9 C 1.505267 2.522160 2.827400 0.000000 10 H 2.166043 2.884721 2.918121 1.094916 0.000000 11 H 2.153773 2.772408 2.713335 1.093868 1.748516 12 H 2.154678 3.437182 3.899740 1.093512 1.769368 13 H 2.140038 3.422483 4.514906 2.719055 3.428085 14 H 3.411062 3.920909 5.227516 4.681765 5.324497 15 H 3.880399 3.422282 4.517031 5.385483 5.889380 16 H 4.128426 2.776038 2.725046 5.175119 5.498637 17 H 4.214426 2.880631 2.915260 5.306229 5.349375 18 H 4.597350 3.437783 3.904904 5.933802 6.262612 19 C 3.835070 3.016014 2.148120 3.933615 3.367714 20 C 4.764060 3.885450 2.671197 4.635064 4.142963 21 C 5.818985 4.684223 3.513818 5.941596 5.557698 22 H 6.585612 5.491297 4.249377 6.576518 6.225533 23 H 6.418818 5.291041 4.236073 6.591296 6.090908 24 H 5.548718 4.264781 3.211470 5.915628 5.703734 25 H 4.355268 3.554087 2.260827 4.118641 3.818725 26 H 5.418808 4.737310 3.566918 5.034519 4.371499 27 H 3.933529 2.906253 2.320922 4.405677 3.971935 28 H 3.369939 2.954984 2.348037 3.231099 2.480901 29 Br 5.902202 5.284395 4.641821 5.889124 5.025669 11 12 13 14 15 11 H 0.000000 12 H 1.779656 0.000000 13 H 3.544227 2.363471 0.000000 14 H 5.383330 4.696242 2.481469 0.000000 15 H 5.853674 5.871395 4.284709 2.481324 0.000000 16 H 5.068599 6.111314 5.853212 5.379754 3.539668 17 H 5.487087 6.259451 5.889622 5.327522 3.432162 18 H 6.110484 6.742801 5.871628 4.695653 2.362506 19 C 4.028710 4.964763 5.807679 6.584066 5.801362 20 C 4.377519 5.683943 6.843531 7.724885 6.825009 21 C 5.650626 7.022025 7.935348 8.451303 7.128142 22 H 6.131955 7.638076 8.721009 9.330231 8.014097 23 H 6.435110 7.658408 8.475353 8.889208 7.495812 24 H 5.634739 7.008778 7.652514 7.901227 6.368507 25 H 3.644918 5.157934 6.451226 7.463977 6.692643 26 H 4.777980 6.003953 7.407934 8.506967 7.779955 27 H 4.617543 5.425913 5.837572 6.203271 5.125580 28 H 3.499152 4.175584 5.177824 6.262463 5.892831 29 Br 6.181136 6.752688 7.550168 8.262733 7.511222 16 17 18 19 20 16 H 0.000000 17 H 1.748821 0.000000 18 H 1.779378 1.769486 0.000000 19 C 4.029788 3.350210 4.952848 0.000000 20 C 4.354774 4.097807 5.649400 1.495289 0.000000 21 C 4.201662 3.954851 5.493936 2.533579 1.527158 22 H 4.870079 4.888638 6.303958 3.474357 2.172150 23 H 4.799553 4.185022 5.833805 2.812087 2.167033 24 H 3.246663 3.160751 4.561136 2.793384 2.166622 25 H 4.137220 4.298209 5.622530 2.081326 1.094248 26 H 5.443756 5.109475 6.703998 2.117369 1.091884 27 H 3.489939 2.452764 4.141348 1.072086 2.251008 28 H 4.658385 4.002708 5.466827 1.072422 2.237761 29 Br 6.137500 4.952494 6.682398 2.523238 3.155272 21 22 23 24 25 21 C 0.000000 22 H 1.094006 0.000000 23 H 1.091924 1.771899 0.000000 24 H 1.092774 1.767678 1.775066 0.000000 25 H 2.161932 2.508535 3.070396 2.502545 0.000000 26 H 2.165290 2.506475 2.519116 3.071776 1.761925 27 H 2.731284 3.799155 2.828652 2.668527 2.847230 28 H 3.525372 4.377588 3.797161 3.831409 2.573538 29 Br 3.673328 4.507012 3.139520 4.287760 4.147126 26 27 28 29 26 H 0.000000 27 H 3.012807 0.000000 28 H 2.529963 1.835515 0.000000 29 Br 2.968921 2.686753 2.701747 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 -1.686415 2.412832 -0.792572 2 6 0 -2.356786 1.083375 -0.570846 3 6 0 -3.488060 0.716328 -1.291470 4 6 0 -4.125404 -0.504425 -1.077195 5 6 0 -3.612879 -1.368783 -0.111478 6 6 0 -2.483243 -1.042820 0.631053 7 6 0 -1.820229 0.203068 0.416490 8 8 0 -0.775061 0.538965 1.125437 9 6 0 -1.946074 -1.972797 1.685767 10 1 0 -0.955524 -2.358325 1.423052 11 1 0 -1.824541 -1.452525 2.640280 12 1 0 -2.611985 -2.827958 1.830781 13 1 0 -4.105134 -2.321341 0.070145 14 1 0 -5.005839 -0.775495 -1.649384 15 1 0 -3.882375 1.402671 -2.037185 16 1 0 -1.573130 2.955266 0.150528 17 1 0 -0.676449 2.296251 -1.198560 18 1 0 -2.260045 3.030305 -1.489198 19 6 0 1.191126 0.035590 0.421773 20 6 0 1.850233 0.685000 1.596394 21 6 0 2.371018 2.092541 1.313868 22 1 0 2.818842 2.529420 2.211331 23 1 0 3.129030 2.070543 0.528227 24 1 0 1.554850 2.745305 0.994611 25 1 0 1.093293 0.717035 2.385947 26 1 0 2.660326 0.042025 1.946457 27 1 0 0.924966 0.594302 -0.453652 28 1 0 0.882521 -0.990249 0.471828 29 35 0 3.219199 -0.743097 -0.861697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8379632 0.2432998 0.2325561 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 1035.1235599726 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.002987 -0.000047 -0.000590 Ang= 0.35 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. SCF Done: E(RB3LYP) = -3078.38705048 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 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 -0.000057157 0.000027338 0.000126742 2 6 -0.000045546 0.000005063 -0.000010336 3 6 0.000009687 -0.000023303 0.000013188 4 6 0.000005555 0.000002036 -0.000012286 5 6 -0.000012103 -0.000021995 -0.000001951 6 6 0.000009620 0.000004737 0.000012788 7 6 0.000045432 -0.000021745 -0.000039313 8 8 -0.000051631 0.000105039 0.000030528 9 6 -0.000000763 0.000001097 0.000000471 10 1 -0.000005452 -0.000004062 -0.000010137 11 1 0.000004104 -0.000006621 0.000006044 12 1 0.000001287 0.000009918 0.000001624 13 1 0.000000362 0.000001231 0.000000018 14 1 -0.000000080 0.000004188 0.000000369 15 1 -0.000000670 0.000003230 -0.000000197 16 1 0.000007431 -0.000004785 -0.000008004 17 1 0.000061959 -0.000026725 -0.000149231 18 1 0.000010054 0.000011233 0.000003951 19 6 0.000008257 -0.000003881 0.000045293 20 6 -0.000038734 0.000006615 -0.000003684 21 6 -0.000017148 0.000027466 -0.000004850 22 1 -0.000001010 -0.000002290 0.000001299 23 1 0.000003441 -0.000002691 0.000001606 24 1 -0.000000717 -0.000004131 -0.000000884 25 1 0.000069657 -0.000045848 -0.000047760 26 1 -0.000000750 -0.000014019 0.000022512 27 1 0.000004232 -0.000041497 0.000049794 28 1 -0.000016248 0.000013959 -0.000011377 29 35 0.000006933 0.000000442 -0.000016215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149231 RMS 0.000032229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077759 RMS 0.000013809 Search for a saddle point. Step number 34 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01026 0.00012 0.00075 0.00143 0.00368 Eigenvalues --- 0.00734 0.00858 0.01498 0.01583 0.01705 Eigenvalues --- 0.01804 0.02012 0.02163 0.02171 0.02174 Eigenvalues --- 0.02263 0.02352 0.02808 0.03254 0.03571 Eigenvalues --- 0.04004 0.04698 0.04950 0.05277 0.05547 Eigenvalues --- 0.05605 0.06629 0.06849 0.07066 0.07102 Eigenvalues --- 0.07507 0.08377 0.09252 0.11384 0.11591 Eigenvalues --- 0.12372 0.13150 0.14530 0.15937 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16264 0.18322 0.21454 Eigenvalues --- 0.22093 0.23561 0.24782 0.24941 0.28643 Eigenvalues --- 0.29661 0.30170 0.31169 0.31600 0.31707 Eigenvalues --- 0.32245 0.32756 0.34285 0.34290 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37158 Eigenvalues --- 0.39631 0.43772 0.44977 0.46622 0.46767 Eigenvalues --- 0.59595 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53405 -0.43341 0.25750 0.24702 0.24271 D70 D71 D66 D64 D65 1 -0.20688 0.20660 -0.18241 -0.17810 -0.16762 RFO step: Lambda0=3.433992408D-09 Lambda=-1.58310450D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01000254 RMS(Int)= 0.00008867 Iteration 2 RMS(Cart)= 0.00010252 RMS(Int)= 0.00003248 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84466 -0.00003 0.00000 -0.00005 -0.00001 2.84465 R2 2.06708 0.00000 0.00000 0.00006 0.00006 2.06713 R3 2.06875 0.00001 0.00000 -0.00003 -0.00000 2.06875 R4 2.06630 0.00001 0.00000 0.00002 0.00002 2.06633 R5 2.62788 0.00001 0.00000 -0.00001 -0.00001 2.62787 R6 2.69752 -0.00005 0.00000 0.00004 0.00007 2.69760 R7 2.63368 -0.00001 0.00000 -0.00001 -0.00000 2.63368 R8 2.05507 -0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.63371 0.00000 0.00000 0.00001 0.00001 2.63373 R10 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62779 -0.00001 0.00000 -0.00001 -0.00000 2.62779 R12 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 R13 2.69766 0.00001 0.00000 0.00004 0.00004 2.69769 R14 2.84454 -0.00000 0.00000 0.00003 0.00003 2.84457 R15 2.46955 -0.00000 0.00000 -0.00004 -0.00005 2.46950 R16 4.05936 -0.00002 0.00000 0.00046 0.00047 4.05983 R17 4.27234 -0.00003 0.00000 0.00126 0.00126 4.27361 R18 4.38591 -0.00002 0.00000 0.00154 0.00144 4.38735 R19 4.43715 -0.00001 0.00000 -0.00052 -0.00047 4.43667 R20 2.06909 -0.00000 0.00000 0.00005 0.00005 2.06914 R21 2.06711 0.00000 0.00000 -0.00006 -0.00006 2.06705 R22 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R23 4.63505 0.00005 0.00000 0.01809 0.01807 4.65312 R24 2.82569 0.00002 0.00000 0.00006 0.00005 2.82573 R25 2.02595 0.00002 0.00000 0.00009 0.00008 2.02602 R26 2.02658 -0.00000 0.00000 -0.00006 -0.00003 2.02655 R27 4.76823 0.00000 0.00000 -0.00069 -0.00069 4.76754 R28 2.88591 0.00000 0.00000 -0.00004 -0.00004 2.88587 R29 2.06783 0.00001 0.00000 -0.00003 -0.00003 2.06780 R30 2.06336 0.00000 0.00000 -0.00002 -0.00002 2.06334 R31 2.06737 0.00000 0.00000 -0.00000 -0.00000 2.06737 R32 2.06344 -0.00000 0.00000 0.00004 0.00004 2.06348 R33 2.06504 0.00000 0.00000 -0.00005 -0.00005 2.06500 A1 1.93594 -0.00001 0.00000 0.00005 0.00004 1.93598 A2 1.95134 0.00007 0.00000 0.00026 0.00024 1.95158 A3 1.93793 -0.00002 0.00000 -0.00007 -0.00006 1.93788 A4 1.85147 -0.00001 0.00000 -0.00015 -0.00014 1.85133 A5 1.90032 0.00001 0.00000 -0.00020 -0.00020 1.90012 A6 1.88373 -0.00003 0.00000 0.00009 0.00010 1.88383 A7 2.11655 -0.00001 0.00000 0.00001 0.00002 2.11657 A8 2.07046 0.00001 0.00000 -0.00009 -0.00008 2.07038 A9 2.09605 0.00000 0.00000 0.00007 0.00005 2.09611 A10 2.12180 0.00000 0.00000 -0.00003 -0.00003 2.12177 A11 2.07571 -0.00000 0.00000 0.00001 0.00001 2.07572 A12 2.08567 0.00000 0.00000 0.00002 0.00002 2.08569 A13 2.07327 -0.00000 0.00000 -0.00001 -0.00001 2.07326 A14 2.10493 0.00000 0.00000 0.00002 0.00001 2.10494 A15 2.10498 0.00000 0.00000 -0.00000 -0.00000 2.10498 A16 2.12159 -0.00000 0.00000 0.00006 0.00006 2.12165 A17 2.08575 0.00000 0.00000 -0.00003 -0.00003 2.08572 A18 2.07585 0.00000 0.00000 -0.00003 -0.00003 2.07582 A19 2.09627 0.00000 0.00000 -0.00003 -0.00004 2.09623 A20 2.11674 0.00000 0.00000 -0.00010 -0.00009 2.11665 A21 2.07005 -0.00000 0.00000 0.00012 0.00013 2.07018 A22 2.05737 0.00000 0.00000 -0.00005 -0.00004 2.05734 A23 2.11453 -0.00000 0.00000 -0.00033 -0.00038 2.11415 A24 2.11091 -0.00000 0.00000 0.00038 0.00042 2.11133 A25 2.08760 0.00002 0.00000 -0.00061 -0.00062 2.08697 A26 1.79553 0.00002 0.00000 -0.00460 -0.00466 1.79087 A27 1.81954 0.00002 0.00000 0.00364 0.00368 1.82322 A28 0.98205 0.00001 0.00000 -0.00015 -0.00015 0.98190 A29 1.34091 0.00001 0.00000 0.00030 0.00034 1.34125 A30 1.18435 0.00001 0.00000 -0.00081 -0.00082 1.18353 A31 0.80799 0.00001 0.00000 -0.00012 -0.00014 0.80785 A32 1.95224 0.00000 0.00000 0.00013 0.00013 1.95237 A33 1.93608 -0.00000 0.00000 -0.00013 -0.00013 1.93595 A34 1.93773 -0.00000 0.00000 -0.00001 -0.00001 1.93772 A35 1.85077 -0.00000 0.00000 0.00019 0.00019 1.85096 A36 1.88323 0.00000 0.00000 -0.00029 -0.00029 1.88294 A37 1.90064 0.00000 0.00000 0.00012 0.00012 1.90076 A38 2.16955 -0.00008 0.00000 0.00064 0.00052 2.17006 A39 1.61517 -0.00000 0.00000 -0.00044 -0.00044 1.61473 A40 2.91583 0.00000 0.00000 0.00045 0.00047 2.91630 A41 2.12298 -0.00002 0.00000 0.00045 0.00058 2.12355 A42 2.10089 0.00000 0.00000 -0.00036 -0.00039 2.10050 A43 1.75109 0.00000 0.00000 0.00003 0.00002 1.75111 A44 2.05463 0.00002 0.00000 -0.00012 -0.00023 2.05441 A45 1.51579 0.00001 0.00000 -0.00007 -0.00004 1.51575 A46 1.53062 -0.00000 0.00000 0.00038 0.00038 1.53100 A47 1.98808 0.00001 0.00000 -0.00011 -0.00010 1.98798 A48 1.84898 -0.00001 0.00000 0.00020 0.00020 1.84919 A49 1.89984 0.00000 0.00000 -0.00006 -0.00006 1.89977 A50 1.92027 0.00000 0.00000 0.00008 0.00008 1.92034 A51 1.92735 -0.00000 0.00000 -0.00004 -0.00004 1.92731 A52 1.87458 0.00001 0.00000 -0.00007 -0.00007 1.87451 A53 1.93466 -0.00000 0.00000 0.00006 0.00006 1.93472 A54 1.92973 0.00000 0.00000 0.00000 0.00000 1.92973 A55 1.92827 0.00000 0.00000 -0.00005 -0.00005 1.92822 A56 1.89033 0.00000 0.00000 -0.00017 -0.00017 1.89015 A57 1.88268 -0.00000 0.00000 0.00008 0.00008 1.88276 A58 1.89685 0.00000 0.00000 0.00009 0.00009 1.89694 A59 1.73864 0.00001 0.00000 -0.00100 -0.00100 1.73764 A60 1.31288 0.00001 0.00000 -0.00543 -0.00542 1.30746 A61 2.45231 0.00001 0.00000 -0.01149 -0.01168 2.44063 A62 3.13644 0.00003 0.00000 -0.00430 -0.00432 3.13212 A63 3.32743 -0.00002 0.00000 -0.00793 -0.00797 3.31946 D1 2.21047 -0.00001 0.00000 -0.00447 -0.00446 2.20601 D2 -0.91408 -0.00001 0.00000 -0.00396 -0.00396 -0.91804 D3 -2.00998 0.00001 0.00000 -0.00445 -0.00445 -2.01443 D4 1.14866 0.00002 0.00000 -0.00394 -0.00395 1.14470 D5 0.09495 0.00000 0.00000 -0.00420 -0.00420 0.09075 D6 -3.02960 0.00001 0.00000 -0.00369 -0.00370 -3.03330 D7 -0.72092 0.00001 0.00000 0.01503 0.01504 -0.70587 D8 1.39157 0.00003 0.00000 0.01514 0.01515 1.40672 D9 -2.85714 0.00001 0.00000 0.01488 0.01489 -2.84225 D10 -3.12461 -0.00000 0.00000 0.00074 0.00073 -3.12388 D11 0.01437 0.00000 0.00000 0.00066 0.00065 0.01502 D12 -0.00031 -0.00001 0.00000 0.00023 0.00022 -0.00009 D13 3.13867 -0.00000 0.00000 0.00014 0.00014 3.13881 D14 3.12155 0.00000 0.00000 -0.00095 -0.00093 3.12062 D15 0.00875 0.00000 0.00000 -0.00090 -0.00089 0.00787 D16 -0.00320 0.00001 0.00000 -0.00045 -0.00044 -0.00364 D17 -3.11600 0.00001 0.00000 -0.00039 -0.00039 -3.11639 D18 0.00499 0.00000 0.00000 0.00009 0.00009 0.00507 D19 -3.13979 0.00000 0.00000 -0.00003 -0.00002 -3.13981 D20 -3.13398 -0.00000 0.00000 0.00018 0.00017 -3.13381 D21 0.00443 -0.00000 0.00000 0.00006 0.00006 0.00449 D22 -0.00617 -0.00000 0.00000 -0.00017 -0.00017 -0.00634 D23 3.13419 -0.00000 0.00000 -0.00026 -0.00026 3.13393 D24 3.13860 -0.00000 0.00000 -0.00006 -0.00006 3.13854 D25 -0.00423 -0.00000 0.00000 -0.00015 -0.00015 -0.00437 D26 0.00266 0.00000 0.00000 -0.00006 -0.00006 0.00260 D27 3.12673 -0.00000 0.00000 0.00006 0.00006 3.12678 D28 -3.13771 0.00000 0.00000 0.00003 0.00003 -3.13768 D29 -0.01364 -0.00000 0.00000 0.00015 0.00015 -0.01349 D30 0.00206 -0.00000 0.00000 0.00037 0.00036 0.00242 D31 3.11492 -0.00001 0.00000 0.00030 0.00030 3.11521 D32 -3.12248 -0.00000 0.00000 0.00026 0.00025 -3.12223 D33 -0.00962 -0.00000 0.00000 0.00019 0.00019 -0.00943 D34 2.00122 0.00001 0.00000 -0.00526 -0.00526 1.99596 D35 -2.21943 0.00001 0.00000 -0.00503 -0.00503 -2.22445 D36 -0.10354 0.00001 0.00000 -0.00497 -0.00497 -0.10851 D37 -1.15763 0.00001 0.00000 -0.00515 -0.00515 -1.16278 D38 0.90490 0.00001 0.00000 -0.00491 -0.00491 0.89998 D39 3.02079 0.00001 0.00000 -0.00486 -0.00486 3.01593 D40 -1.57936 0.00000 0.00000 -0.00461 -0.00457 -1.58392 D41 -1.17030 0.00001 0.00000 -0.00850 -0.00852 -1.17882 D42 -2.00254 -0.00000 0.00000 -0.00804 -0.00799 -2.01053 D43 1.59192 0.00000 0.00000 -0.00455 -0.00451 1.58740 D44 2.00097 0.00001 0.00000 -0.00843 -0.00846 1.99251 D45 1.16873 -0.00000 0.00000 -0.00797 -0.00793 1.16079 D46 3.12280 -0.00001 0.00000 -0.01146 -0.01152 3.11128 D47 0.07928 -0.00000 0.00000 -0.01325 -0.01326 0.06602 D48 -0.21427 0.00001 0.00000 -0.00144 -0.00144 -0.21572 D49 3.02540 0.00001 0.00000 -0.00323 -0.00319 3.02221 D50 0.29885 -0.00001 0.00000 0.00200 0.00201 0.30086 D51 -0.04926 -0.00002 0.00000 0.00278 0.00284 -0.04642 D52 0.78612 -0.00001 0.00000 0.00251 0.00253 0.78865 D53 1.07101 -0.00000 0.00000 0.00972 0.00974 1.08075 D54 -2.25643 0.00002 0.00000 0.01764 0.01771 -2.23871 D55 2.77302 0.00001 0.00000 0.01905 0.01918 2.79221 D56 -0.20630 -0.00001 0.00000 -0.01679 -0.01683 -0.22312 D57 -0.53019 -0.00001 0.00000 -0.04072 -0.04068 -0.57087 D58 -1.72334 -0.00001 0.00000 0.00264 0.00266 -1.72068 D59 0.38977 -0.00001 0.00000 0.00282 0.00284 0.39261 D60 2.40090 -0.00001 0.00000 0.00281 0.00283 2.40373 D61 -0.22150 -0.00002 0.00000 0.00306 0.00302 -0.21848 D62 1.89161 -0.00002 0.00000 0.00324 0.00319 1.89480 D63 -2.38045 -0.00002 0.00000 0.00323 0.00319 -2.37726 D64 3.02630 -0.00002 0.00000 0.00348 0.00348 3.02977 D65 -1.14378 -0.00002 0.00000 0.00366 0.00365 -1.14013 D66 0.86735 -0.00001 0.00000 0.00365 0.00365 0.87100 D67 1.39597 -0.00001 0.00000 0.00309 0.00310 1.39907 D68 -2.77411 -0.00001 0.00000 0.00327 0.00328 -2.77083 D69 -0.76298 -0.00001 0.00000 0.00326 0.00327 -0.75971 D70 -1.23233 0.00001 0.00000 0.02498 0.02491 -1.20743 D71 1.80575 0.00000 0.00000 0.02456 0.02445 1.83020 D72 -2.98108 0.00000 0.00000 0.02496 0.02488 -2.95620 D73 3.11577 -0.00000 0.00000 0.00104 0.00105 3.11682 D74 -1.07085 -0.00000 0.00000 0.00087 0.00087 -1.06998 D75 1.02972 -0.00000 0.00000 0.00094 0.00095 1.03067 D76 1.04287 0.00000 0.00000 0.00080 0.00080 1.04367 D77 3.13944 0.00001 0.00000 0.00062 0.00062 3.14006 D78 -1.04317 0.00001 0.00000 0.00070 0.00070 -1.04247 D79 -1.02344 -0.00000 0.00000 0.00086 0.00086 -1.02258 D80 1.07313 0.00000 0.00000 0.00068 0.00068 1.07382 D81 -3.10948 0.00000 0.00000 0.00076 0.00076 -3.10872 D82 -0.37451 0.00001 0.00000 -0.00257 -0.00258 -0.37709 D83 1.78185 0.00002 0.00000 -0.00252 -0.00253 1.77932 D84 -2.40281 0.00001 0.00000 -0.00257 -0.00258 -2.40539 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.040036 0.001800 NO RMS Displacement 0.010055 0.001200 NO Predicted change in Energy=-7.961884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019147 0.114752 -0.000636 2 6 0 0.000003 0.043584 1.502883 3 6 0 1.195781 -0.056913 2.205598 4 6 0 1.219652 -0.144179 3.596343 5 6 0 0.010986 -0.135775 4.290228 6 6 0 -1.207697 -0.035311 3.628115 7 6 0 -1.243286 0.059289 2.204139 8 8 0 -2.379965 0.124899 1.562741 9 6 0 -2.510178 -0.045828 4.382640 10 1 0 -3.036863 0.910577 4.300231 11 1 0 -3.189905 -0.801283 3.978003 12 1 0 -2.346692 -0.248751 5.444651 13 1 0 0.015759 -0.210539 5.375151 14 1 0 2.161390 -0.220352 4.128669 15 1 0 2.131772 -0.069804 1.652063 16 1 0 -0.675818 -0.653172 -0.419743 17 1 0 -0.407961 1.073827 -0.357632 18 1 0 0.985335 -0.015695 -0.412508 19 6 0 -3.248720 2.043368 1.138212 20 6 0 -4.403678 1.432899 0.410639 21 6 0 -4.247024 1.431354 -1.108442 22 1 0 -5.105770 0.952354 -1.587983 23 1 0 -4.168519 2.452572 -1.486992 24 1 0 -3.349609 0.880051 -1.399673 25 1 0 -4.483058 0.406036 0.780228 26 1 0 -5.318107 1.955303 0.698904 27 1 0 -2.321321 2.256358 0.644227 28 1 0 -3.294007 2.191625 2.199353 29 35 0 -3.791446 4.492992 0.874239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505325 0.000000 3 C 2.524478 1.390609 0.000000 4 C 3.813126 2.430098 1.393685 0.000000 5 C 4.298277 2.793131 2.399092 1.393708 0.000000 6 C 3.821388 2.445685 2.792978 2.429997 1.390566 7 C 2.522425 1.427506 2.441833 2.836493 2.441928 8 O 2.831556 2.382108 3.637620 4.143089 3.636451 9 C 5.044218 3.821257 4.298112 3.813079 2.524460 10 H 5.313888 4.218932 4.820663 4.441384 3.222473 11 H 5.169371 4.124989 4.788501 4.474555 3.284218 12 H 5.933023 4.596735 4.803893 4.018208 2.627566 13 H 5.385733 3.880630 3.385575 2.148935 1.087507 14 H 4.681687 3.411159 2.158081 1.084455 2.158122 15 H 2.718810 2.139989 1.087495 2.148888 3.385558 16 H 1.093880 2.153763 3.278845 4.469992 4.787821 17 H 1.094736 2.165491 3.228112 4.445963 4.820919 18 H 1.093453 2.154789 2.626874 4.017748 4.804113 19 C 3.930225 3.832273 5.030315 5.549245 5.030859 20 C 4.596822 4.745060 6.065918 6.652648 6.082861 21 C 4.564605 5.175148 6.543846 7.382537 7.052104 22 H 5.393976 6.037237 7.424246 8.251703 7.868836 23 H 4.989183 5.667376 6.979143 7.849573 7.585780 24 H 3.692555 4.510478 5.876772 6.847436 6.685841 25 H 4.541045 4.555374 5.873262 6.383898 5.728009 26 H 5.652960 5.708182 6.982110 7.452870 6.757917 27 H 3.209724 3.319970 4.489889 5.197698 4.945227 28 H 4.458482 3.993702 5.021370 5.270739 4.550992 29 Br 5.845052 5.879414 6.880885 7.350124 6.895865 6 7 8 9 10 6 C 0.000000 7 C 1.427558 0.000000 8 O 2.380262 1.306804 0.000000 9 C 1.505283 2.522287 2.828062 0.000000 10 H 2.166170 2.887076 2.922782 1.094943 0.000000 11 H 2.153667 2.770650 2.710592 1.093834 1.748634 12 H 2.154686 3.437050 3.899993 1.093514 1.769202 13 H 2.140020 3.422472 4.515139 2.718927 3.425034 14 H 3.411091 3.920947 5.227531 4.681720 5.322618 15 H 3.880467 3.422348 4.516819 5.385567 5.889714 16 H 4.129141 2.777477 2.727592 5.176547 5.504362 17 H 4.213781 2.879189 2.911545 5.305010 5.351024 18 H 4.597435 3.437909 3.904692 5.934052 6.264660 19 C 3.832270 3.015715 2.148367 3.928931 3.365480 20 C 4.766769 3.884782 2.670883 4.642065 4.155710 21 C 5.815805 4.677414 3.511119 5.945645 5.566816 22 H 6.586208 5.486032 4.247560 6.586487 6.241249 23 H 6.412515 5.282920 4.232949 6.591258 6.095107 24 H 5.541148 4.254141 3.207236 5.915830 5.708559 25 H 4.362710 3.555824 2.261496 4.132047 3.838810 26 H 5.425706 4.739701 3.567810 5.045681 4.389200 27 H 3.923709 2.902172 2.321685 4.394481 3.960996 28 H 3.369466 2.958436 2.347787 3.222939 2.474044 29 Br 5.896196 5.283889 4.641827 5.878046 5.014031 11 12 13 14 15 11 H 0.000000 12 H 1.779707 0.000000 13 H 3.546446 2.363782 0.000000 14 H 5.384843 4.696320 2.481440 0.000000 15 H 5.853657 5.871319 4.284706 2.481354 0.000000 16 H 5.067815 6.111178 5.852777 5.378209 3.537691 17 H 5.482060 6.258944 5.890156 5.329480 3.434677 18 H 6.109531 6.742628 5.871545 4.695453 2.362139 19 C 4.019939 4.961137 5.804185 6.583049 5.803380 20 C 4.380742 5.692136 6.846801 7.723801 6.819923 21 C 5.654565 7.026880 7.931211 8.439386 7.110759 22 H 6.142149 7.649387 8.721675 9.320245 7.995294 23 H 6.435171 7.659234 8.466956 8.874002 7.477280 24 H 5.636647 7.008909 7.642861 7.883182 6.345144 25 H 3.654536 5.172007 6.460096 7.466800 6.688983 26 H 4.783357 6.017414 7.416757 8.511147 7.778834 27 H 4.606264 5.414821 5.824875 6.194362 5.124139 28 H 3.483093 4.169509 5.177899 6.269071 5.903615 29 Br 6.166406 6.742411 7.541633 8.260943 7.517222 16 17 18 19 20 16 H 0.000000 17 H 1.748751 0.000000 18 H 1.779286 1.769560 0.000000 19 C 4.039601 3.353725 4.956984 0.000000 20 C 4.351801 4.084719 5.640697 1.495314 0.000000 21 C 4.192025 3.928097 5.473194 2.533501 1.527138 22 H 4.854583 4.857770 6.278569 3.474347 2.172176 23 H 4.794125 4.161513 5.814557 2.811614 2.167034 24 H 3.234223 3.126770 4.535261 2.793626 2.166548 25 H 4.130004 4.283350 5.612824 2.081489 1.094232 26 H 5.441173 5.099294 6.697272 2.117336 1.091871 27 H 3.507860 2.462326 4.148842 1.072126 2.251413 28 H 4.669845 4.014587 5.477851 1.072404 2.237528 29 Br 6.153417 4.965498 6.693401 2.522875 3.154985 21 22 23 24 25 21 C 0.000000 22 H 1.094005 0.000000 23 H 1.091947 1.771805 0.000000 24 H 1.092750 1.767708 1.775122 0.000000 25 H 2.161958 2.508915 3.070428 2.502272 0.000000 26 H 2.165235 2.506162 2.519319 3.071673 1.761859 27 H 2.731449 3.799519 2.827142 2.670042 2.848735 28 H 3.525303 4.377464 3.797631 3.830966 2.572175 29 Br 3.675895 4.508449 3.143392 4.291764 4.146128 26 27 28 29 26 H 0.000000 27 H 3.012366 0.000000 28 H 2.530647 1.835408 0.000000 29 Br 2.966699 2.686393 2.701788 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 -1.694728 2.412500 -0.793546 2 6 0 -2.359799 1.080533 -0.570958 3 6 0 -3.490021 0.708789 -1.290817 4 6 0 -4.122946 -0.514004 -1.075082 5 6 0 -3.607051 -1.375517 -0.108609 6 6 0 -2.478259 -1.044904 0.633144 7 6 0 -1.819563 0.203007 0.416901 8 8 0 -0.775069 0.543588 1.124554 9 6 0 -1.937578 -1.972037 1.688589 10 1 0 -0.948068 -2.358710 1.423537 11 1 0 -1.812735 -1.449030 2.641138 12 1 0 -2.603083 -2.826721 1.838223 13 1 0 -4.096015 -2.329523 0.074303 14 1 0 -5.002635 -0.788775 -1.646651 15 1 0 -3.887076 1.393028 -2.037015 16 1 0 -1.587101 2.957709 0.148653 17 1 0 -0.682840 2.299833 -1.195833 18 1 0 -2.268969 3.025783 -1.493382 19 6 0 1.191657 0.038515 0.422861 20 6 0 1.850492 0.709140 1.585687 21 6 0 2.360335 2.116067 1.281113 22 1 0 2.809344 2.568510 2.170232 23 1 0 3.114967 2.088202 0.492379 24 1 0 1.538255 2.758691 0.956579 25 1 0 1.096439 0.747091 2.377714 26 1 0 2.666415 0.076890 1.941652 27 1 0 0.920651 0.581820 -0.460784 28 1 0 0.887684 -0.987705 0.490126 29 35 0 3.220003 -0.750810 -0.852943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8375739 0.2437584 0.2323692 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 1035.2095463574 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003246 -0.000103 -0.000681 Ang= 0.38 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. SCF Done: E(RB3LYP) = -3078.38705178 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0017 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 -0.000039918 0.000042059 0.000108617 2 6 -0.000056782 -0.000002959 -0.000007961 3 6 0.000010104 -0.000022286 0.000010737 4 6 -0.000002022 0.000003355 -0.000008993 5 6 -0.000001794 -0.000028019 -0.000002358 6 6 0.000001293 0.000016297 -0.000001499 7 6 0.000076795 -0.000032638 -0.000037071 8 8 -0.000053499 0.000125078 0.000025304 9 6 -0.000001982 -0.000000870 0.000002130 10 1 -0.000005379 -0.000004016 -0.000011035 11 1 0.000005708 -0.000007367 0.000006708 12 1 0.000001839 0.000012138 0.000001980 13 1 0.000000190 0.000002351 -0.000000237 14 1 0.000000370 0.000004022 0.000000665 15 1 -0.000000461 0.000002856 0.000000575 16 1 0.000002004 -0.000000618 -0.000007479 17 1 0.000052398 -0.000034146 -0.000119273 18 1 0.000008319 0.000006212 0.000007916 19 6 -0.000015075 -0.000010354 0.000085413 20 6 -0.000035028 0.000013331 -0.000015491 21 6 -0.000024988 0.000036588 -0.000005799 22 1 0.000000476 -0.000007016 0.000002818 23 1 0.000003669 -0.000003944 0.000002417 24 1 0.000001223 -0.000002583 -0.000003016 25 1 0.000078437 -0.000051367 -0.000053855 26 1 -0.000001466 -0.000013262 0.000025567 27 1 0.000002819 -0.000072152 0.000029254 28 1 -0.000022995 0.000026147 -0.000015189 29 35 0.000015745 0.000003164 -0.000020844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125078 RMS 0.000033697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066055 RMS 0.000014235 Search for a saddle point. Step number 35 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01027 0.00010 0.00075 0.00142 0.00368 Eigenvalues --- 0.00726 0.00849 0.01498 0.01581 0.01704 Eigenvalues --- 0.01800 0.02012 0.02163 0.02171 0.02174 Eigenvalues --- 0.02261 0.02352 0.02796 0.03253 0.03567 Eigenvalues --- 0.03998 0.04687 0.04950 0.05275 0.05547 Eigenvalues --- 0.05605 0.06618 0.06842 0.07066 0.07102 Eigenvalues --- 0.07506 0.08377 0.09218 0.11383 0.11591 Eigenvalues --- 0.12374 0.13146 0.14539 0.15937 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16260 0.18323 0.21455 Eigenvalues --- 0.22093 0.23561 0.24782 0.24941 0.28641 Eigenvalues --- 0.29661 0.30171 0.31172 0.31599 0.31707 Eigenvalues --- 0.32244 0.32762 0.34285 0.34290 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37158 Eigenvalues --- 0.39631 0.43772 0.44977 0.46621 0.46767 Eigenvalues --- 0.59596 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53390 -0.43365 0.25872 0.24808 0.24397 D71 D70 D66 D64 D65 1 0.20968 -0.20340 -0.18064 -0.17653 -0.16589 RFO step: Lambda0=3.476349280D-09 Lambda=-1.54201758D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01058922 RMS(Int)= 0.00009709 Iteration 2 RMS(Cart)= 0.00011199 RMS(Int)= 0.00003608 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84465 -0.00003 0.00000 -0.00007 -0.00001 2.84464 R2 2.06713 0.00000 0.00000 0.00007 0.00007 2.06720 R3 2.06875 -0.00000 0.00000 -0.00006 -0.00003 2.06873 R4 2.06633 0.00000 0.00000 0.00003 0.00003 2.06635 R5 2.62787 0.00001 0.00000 -0.00000 -0.00000 2.62787 R6 2.69760 -0.00006 0.00000 0.00002 0.00006 2.69765 R7 2.63368 -0.00001 0.00000 -0.00001 -0.00001 2.63368 R8 2.05507 -0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.63373 -0.00000 0.00000 -0.00001 -0.00000 2.63373 R10 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62779 -0.00000 0.00000 -0.00000 0.00000 2.62779 R12 2.05509 -0.00000 0.00000 0.00000 0.00000 2.05509 R13 2.69769 -0.00000 0.00000 0.00002 0.00002 2.69771 R14 2.84457 -0.00000 0.00000 0.00003 0.00003 2.84460 R15 2.46950 0.00001 0.00000 -0.00004 -0.00005 2.46945 R16 4.05983 -0.00002 0.00000 0.00022 0.00023 4.06005 R17 4.27361 -0.00002 0.00000 0.00126 0.00126 4.27487 R18 4.38735 -0.00003 0.00000 0.00021 0.00010 4.38745 R19 4.43667 -0.00001 0.00000 -0.00016 -0.00010 4.43657 R20 2.06914 -0.00000 0.00000 0.00005 0.00005 2.06919 R21 2.06705 -0.00000 0.00000 -0.00007 -0.00007 2.06698 R22 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06644 R23 4.65312 0.00005 0.00000 0.01989 0.01987 4.67300 R24 2.82573 0.00002 0.00000 0.00001 0.00000 2.82574 R25 2.02602 0.00002 0.00000 0.00007 0.00006 2.02608 R26 2.02655 -0.00000 0.00000 -0.00006 -0.00003 2.02652 R27 4.76754 0.00000 0.00000 -0.00054 -0.00054 4.76700 R28 2.88587 0.00000 0.00000 -0.00002 -0.00002 2.88586 R29 2.06780 0.00001 0.00000 0.00000 0.00000 2.06780 R30 2.06334 0.00000 0.00000 -0.00001 -0.00001 2.06333 R31 2.06737 0.00000 0.00000 -0.00000 -0.00000 2.06737 R32 2.06348 -0.00000 0.00000 0.00002 0.00002 2.06350 R33 2.06500 0.00000 0.00000 -0.00003 -0.00003 2.06497 A1 1.93598 -0.00001 0.00000 0.00004 0.00003 1.93602 A2 1.95158 0.00007 0.00000 0.00038 0.00036 1.95194 A3 1.93788 -0.00002 0.00000 -0.00012 -0.00011 1.93777 A4 1.85133 -0.00002 0.00000 -0.00024 -0.00024 1.85110 A5 1.90012 0.00001 0.00000 -0.00022 -0.00022 1.89990 A6 1.88383 -0.00002 0.00000 0.00014 0.00015 1.88398 A7 2.11657 -0.00001 0.00000 -0.00003 -0.00002 2.11655 A8 2.07038 0.00001 0.00000 -0.00004 -0.00003 2.07034 A9 2.09611 0.00000 0.00000 0.00006 0.00005 2.09615 A10 2.12177 -0.00000 0.00000 -0.00004 -0.00004 2.12173 A11 2.07572 -0.00000 0.00000 0.00002 0.00002 2.07574 A12 2.08569 0.00000 0.00000 0.00002 0.00002 2.08571 A13 2.07326 -0.00000 0.00000 -0.00001 -0.00001 2.07325 A14 2.10494 0.00000 0.00000 0.00002 0.00001 2.10496 A15 2.10498 0.00000 0.00000 -0.00000 -0.00001 2.10497 A16 2.12165 -0.00000 0.00000 0.00006 0.00006 2.12171 A17 2.08572 0.00000 0.00000 -0.00003 -0.00003 2.08568 A18 2.07582 0.00000 0.00000 -0.00003 -0.00003 2.07579 A19 2.09623 0.00000 0.00000 -0.00003 -0.00004 2.09619 A20 2.11665 0.00000 0.00000 -0.00011 -0.00010 2.11655 A21 2.07018 -0.00000 0.00000 0.00014 0.00014 2.07032 A22 2.05734 0.00001 0.00000 -0.00004 -0.00002 2.05731 A23 2.11415 -0.00000 0.00000 -0.00036 -0.00042 2.11373 A24 2.11133 -0.00000 0.00000 0.00039 0.00044 2.11177 A25 2.08697 0.00003 0.00000 -0.00066 -0.00068 2.08629 A26 1.79087 0.00002 0.00000 -0.00492 -0.00499 1.78587 A27 1.82322 0.00003 0.00000 0.00389 0.00393 1.82714 A28 0.98190 0.00001 0.00000 -0.00013 -0.00013 0.98177 A29 1.34125 0.00001 0.00000 0.00024 0.00028 1.34154 A30 1.18353 0.00001 0.00000 -0.00058 -0.00059 1.18293 A31 0.80785 0.00001 0.00000 -0.00004 -0.00006 0.80779 A32 1.95237 -0.00000 0.00000 0.00013 0.00013 1.95250 A33 1.93595 -0.00000 0.00000 -0.00014 -0.00014 1.93581 A34 1.93772 -0.00000 0.00000 -0.00001 -0.00001 1.93771 A35 1.85096 0.00000 0.00000 0.00021 0.00021 1.85117 A36 1.88294 0.00000 0.00000 -0.00031 -0.00031 1.88263 A37 1.90076 0.00000 0.00000 0.00013 0.00013 1.90089 A38 2.17006 -0.00007 0.00000 0.00013 -0.00001 2.17006 A39 1.61473 0.00000 0.00000 -0.00012 -0.00013 1.61460 A40 2.91630 -0.00001 0.00000 0.00006 0.00009 2.91639 A41 2.12355 -0.00003 0.00000 0.00046 0.00060 2.12416 A42 2.10050 0.00001 0.00000 -0.00035 -0.00038 2.10012 A43 1.75111 0.00001 0.00000 0.00006 0.00004 1.75115 A44 2.05441 0.00002 0.00000 -0.00015 -0.00026 2.05415 A45 1.51575 0.00001 0.00000 -0.00003 0.00001 1.51576 A46 1.53100 -0.00001 0.00000 0.00026 0.00026 1.53126 A47 1.98798 0.00001 0.00000 0.00004 0.00005 1.98803 A48 1.84919 -0.00001 0.00000 0.00017 0.00017 1.84936 A49 1.89977 0.00000 0.00000 -0.00008 -0.00009 1.89969 A50 1.92034 0.00000 0.00000 0.00002 0.00001 1.92035 A51 1.92731 -0.00001 0.00000 -0.00006 -0.00006 1.92725 A52 1.87451 0.00001 0.00000 -0.00009 -0.00009 1.87442 A53 1.93472 -0.00001 0.00000 0.00001 0.00001 1.93473 A54 1.92973 -0.00000 0.00000 0.00001 0.00001 1.92974 A55 1.92822 0.00000 0.00000 -0.00002 -0.00002 1.92820 A56 1.89015 0.00001 0.00000 -0.00010 -0.00010 1.89005 A57 1.88276 -0.00000 0.00000 0.00004 0.00004 1.88279 A58 1.89694 -0.00000 0.00000 0.00006 0.00006 1.89700 A59 1.73764 0.00001 0.00000 -0.00072 -0.00072 1.73691 A60 1.30746 0.00001 0.00000 -0.00565 -0.00564 1.30182 A61 2.44063 0.00001 0.00000 -0.01201 -0.01222 2.42841 A62 3.13212 0.00003 0.00000 -0.00469 -0.00471 3.12741 A63 3.31946 -0.00003 0.00000 -0.00896 -0.00901 3.31045 D1 2.20601 -0.00001 0.00000 -0.00490 -0.00489 2.20111 D2 -0.91804 -0.00001 0.00000 -0.00438 -0.00438 -0.92242 D3 -2.01443 0.00000 0.00000 -0.00493 -0.00493 -2.01937 D4 1.14470 0.00001 0.00000 -0.00440 -0.00442 1.14028 D5 0.09075 0.00000 0.00000 -0.00457 -0.00457 0.08618 D6 -3.03330 0.00001 0.00000 -0.00405 -0.00406 -3.03736 D7 -0.70587 0.00001 0.00000 0.01619 0.01620 -0.68967 D8 1.40672 0.00002 0.00000 0.01630 0.01630 1.42302 D9 -2.84225 0.00001 0.00000 0.01600 0.01600 -2.82625 D10 -3.12388 -0.00000 0.00000 0.00075 0.00074 -3.12314 D11 0.01502 0.00000 0.00000 0.00069 0.00068 0.01569 D12 -0.00009 -0.00001 0.00000 0.00022 0.00021 0.00013 D13 3.13881 -0.00000 0.00000 0.00015 0.00015 3.13896 D14 3.12062 0.00000 0.00000 -0.00092 -0.00090 3.11972 D15 0.00787 0.00001 0.00000 -0.00090 -0.00089 0.00698 D16 -0.00364 0.00001 0.00000 -0.00040 -0.00039 -0.00404 D17 -3.11639 0.00001 0.00000 -0.00038 -0.00038 -3.11678 D18 0.00507 0.00000 0.00000 0.00008 0.00007 0.00515 D19 -3.13981 0.00000 0.00000 -0.00001 -0.00001 -3.13982 D20 -3.13381 -0.00000 0.00000 0.00014 0.00013 -3.13368 D21 0.00449 -0.00000 0.00000 0.00006 0.00006 0.00455 D22 -0.00634 -0.00000 0.00000 -0.00018 -0.00018 -0.00652 D23 3.13393 0.00000 0.00000 -0.00024 -0.00024 3.13368 D24 3.13854 -0.00000 0.00000 -0.00010 -0.00010 3.13845 D25 -0.00437 -0.00000 0.00000 -0.00016 -0.00016 -0.00454 D26 0.00260 0.00000 0.00000 -0.00002 -0.00001 0.00259 D27 3.12678 -0.00000 0.00000 0.00004 0.00004 3.12683 D28 -3.13768 0.00000 0.00000 0.00005 0.00005 -3.13763 D29 -0.01349 -0.00000 0.00000 0.00011 0.00011 -0.01338 D30 0.00242 -0.00000 0.00000 0.00030 0.00029 0.00271 D31 3.11521 -0.00001 0.00000 0.00027 0.00027 3.11549 D32 -3.12223 -0.00000 0.00000 0.00025 0.00024 -3.12199 D33 -0.00943 -0.00000 0.00000 0.00021 0.00022 -0.00921 D34 1.99596 0.00001 0.00000 -0.00527 -0.00526 1.99070 D35 -2.22445 0.00001 0.00000 -0.00501 -0.00501 -2.22946 D36 -0.10851 0.00001 0.00000 -0.00495 -0.00495 -0.11346 D37 -1.16278 0.00001 0.00000 -0.00521 -0.00521 -1.16799 D38 0.89998 0.00001 0.00000 -0.00495 -0.00495 0.89503 D39 3.01593 0.00001 0.00000 -0.00489 -0.00489 3.01104 D40 -1.58392 -0.00000 0.00000 -0.00518 -0.00512 -1.58904 D41 -1.17882 0.00001 0.00000 -0.00921 -0.00923 -1.18805 D42 -2.01053 -0.00001 0.00000 -0.00872 -0.00866 -2.01920 D43 1.58740 0.00000 0.00000 -0.00515 -0.00510 1.58230 D44 1.99251 0.00001 0.00000 -0.00918 -0.00921 1.98329 D45 1.16079 -0.00000 0.00000 -0.00869 -0.00864 1.15215 D46 3.11128 -0.00002 0.00000 -0.01213 -0.01220 3.09909 D47 0.06602 -0.00000 0.00000 -0.01219 -0.01221 0.05381 D48 -0.21572 0.00000 0.00000 -0.00083 -0.00084 -0.21656 D49 3.02221 0.00002 0.00000 -0.00089 -0.00085 3.02135 D50 0.30086 -0.00001 0.00000 0.00114 0.00116 0.30201 D51 -0.04642 -0.00002 0.00000 0.00162 0.00169 -0.04473 D52 0.78865 -0.00001 0.00000 0.00147 0.00149 0.79015 D53 1.08075 -0.00001 0.00000 0.01034 0.01037 1.09112 D54 -2.23871 0.00002 0.00000 0.01930 0.01938 -2.21933 D55 2.79221 0.00001 0.00000 0.02033 0.02047 2.81268 D56 -0.22312 -0.00001 0.00000 -0.01807 -0.01811 -0.24123 D57 -0.57087 -0.00001 0.00000 -0.04304 -0.04300 -0.61387 D58 -1.72068 -0.00001 0.00000 0.00151 0.00153 -1.71915 D59 0.39261 -0.00001 0.00000 0.00168 0.00170 0.39430 D60 2.40373 -0.00001 0.00000 0.00162 0.00164 2.40537 D61 -0.21848 -0.00002 0.00000 0.00142 0.00138 -0.21710 D62 1.89480 -0.00002 0.00000 0.00159 0.00154 1.89634 D63 -2.37726 -0.00002 0.00000 0.00153 0.00149 -2.37577 D64 3.02977 -0.00002 0.00000 0.00180 0.00180 3.03157 D65 -1.14013 -0.00002 0.00000 0.00197 0.00196 -1.13817 D66 0.87100 -0.00002 0.00000 0.00191 0.00191 0.87290 D67 1.39907 -0.00002 0.00000 0.00153 0.00154 1.40062 D68 -2.77083 -0.00002 0.00000 0.00170 0.00171 -2.76912 D69 -0.75971 -0.00001 0.00000 0.00164 0.00165 -0.75805 D70 -1.20743 0.00000 0.00000 0.02592 0.02583 -1.18160 D71 1.83020 0.00000 0.00000 0.02554 0.02542 1.85562 D72 -2.95620 -0.00001 0.00000 0.02584 0.02575 -2.93046 D73 3.11682 -0.00001 0.00000 0.00081 0.00081 3.11763 D74 -1.06998 -0.00000 0.00000 0.00070 0.00070 -1.06928 D75 1.03067 -0.00000 0.00000 0.00077 0.00077 1.03144 D76 1.04367 0.00000 0.00000 0.00055 0.00055 1.04422 D77 3.14006 0.00001 0.00000 0.00044 0.00044 3.14050 D78 -1.04247 0.00001 0.00000 0.00051 0.00051 -1.04196 D79 -1.02258 -0.00000 0.00000 0.00069 0.00069 -1.02189 D80 1.07382 -0.00000 0.00000 0.00058 0.00058 1.07439 D81 -3.10872 -0.00000 0.00000 0.00065 0.00065 -3.10807 D82 -0.37709 0.00001 0.00000 -0.00146 -0.00148 -0.37857 D83 1.77932 0.00002 0.00000 -0.00129 -0.00130 1.77801 D84 -2.40539 0.00001 0.00000 -0.00141 -0.00142 -2.40681 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.041022 0.001800 NO RMS Displacement 0.010643 0.001200 NO Predicted change in Energy=-7.753183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027345 0.106106 -0.002879 2 6 0 -0.004325 0.040391 1.500827 3 6 0 1.193253 -0.057905 2.200780 4 6 0 1.220637 -0.141001 3.591713 5 6 0 0.013714 -0.130700 4.288599 6 6 0 -1.206672 -0.032200 3.629335 7 6 0 -1.245863 0.058366 2.205182 8 8 0 -2.383854 0.122406 1.566007 9 6 0 -2.507148 -0.040617 4.387371 10 1 0 -3.031694 0.917257 4.308066 11 1 0 -3.189692 -0.793824 3.983385 12 1 0 -2.341274 -0.245429 5.448650 13 1 0 0.021246 -0.202442 5.373711 14 1 0 2.163712 -0.215510 4.121901 15 1 0 2.127837 -0.072438 1.644909 16 1 0 -0.681473 -0.666331 -0.417742 17 1 0 -0.421392 1.061959 -0.362726 18 1 0 0.976762 -0.021532 -0.416577 19 6 0 -3.256684 2.040326 1.146784 20 6 0 -4.402457 1.430036 0.404678 21 6 0 -4.231235 1.437562 -1.112804 22 1 0 -5.084062 0.959074 -1.603294 23 1 0 -4.151927 2.461133 -1.484805 24 1 0 -3.329596 0.890304 -1.398501 25 1 0 -4.482089 0.400861 0.767726 26 1 0 -5.321357 1.947811 0.686999 27 1 0 -2.325472 2.260645 0.663230 28 1 0 -3.312430 2.180764 2.208472 29 35 0 -3.807215 4.489162 0.894652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505318 0.000000 3 C 2.524455 1.390608 0.000000 4 C 3.813084 2.430069 1.393681 0.000000 5 C 4.298203 2.793075 2.399083 1.393708 0.000000 6 C 3.821376 2.445700 2.793040 2.430038 1.390566 7 C 2.522420 1.427535 2.441890 2.836519 2.441906 8 O 2.831042 2.381834 3.637464 4.143093 3.636606 9 C 5.044328 3.821363 4.298191 3.813073 2.524404 10 H 5.316796 4.220716 4.820972 4.440202 3.220730 11 H 5.167263 4.123781 4.788472 4.475555 3.285529 12 H 5.932707 4.596556 4.803822 4.018250 2.627708 13 H 5.385655 3.880573 3.385555 2.148914 1.087507 14 H 4.681664 3.411143 2.158086 1.084454 2.158118 15 H 2.718804 2.140001 1.087497 2.148896 3.385558 16 H 1.093916 2.153809 3.277413 4.468749 4.787466 17 H 1.094723 2.165728 3.229976 4.447579 4.821471 18 H 1.093466 2.154717 2.626547 4.017479 4.803963 19 C 3.935933 3.834440 5.031444 5.548178 5.027908 20 C 4.589172 4.740909 6.062337 6.651657 6.084678 21 C 4.547241 5.162357 6.530034 7.372059 7.046573 22 H 5.372083 6.023561 7.410123 8.243027 7.866978 23 H 4.975382 5.654785 6.964197 7.836235 7.576434 24 H 3.669821 4.492870 5.857482 6.831577 6.675573 25 H 4.530503 4.551675 5.871424 6.386674 5.735098 26 H 5.647510 5.707136 6.982448 7.456419 6.764223 27 H 3.219802 3.319461 4.485662 5.188334 4.932912 28 H 4.470577 4.003188 5.031191 5.277560 4.553353 29 Br 5.856975 5.883960 6.883784 7.347914 6.889231 6 7 8 9 10 6 C 0.000000 7 C 1.427567 0.000000 8 O 2.380542 1.306778 0.000000 9 C 1.505299 2.522416 2.828758 0.000000 10 H 2.166298 2.889464 2.927520 1.094970 0.000000 11 H 2.153553 2.768881 2.707872 1.093798 1.748765 12 H 2.154692 3.436902 3.900261 1.093515 1.769026 13 H 2.140003 3.422449 4.515378 2.718792 3.421954 14 H 3.411116 3.920972 5.227536 4.681665 5.320720 15 H 3.880530 3.422407 4.516585 5.385646 5.890047 16 H 4.129986 2.779110 2.730470 5.178196 5.510403 17 H 4.213122 2.877691 2.907581 5.303722 5.352655 18 H 4.597488 3.438033 3.904497 5.934299 6.266681 19 C 3.828965 3.015257 2.148488 3.923459 3.362381 20 C 4.769653 3.884248 2.670831 4.649394 4.168737 21 C 5.813438 4.671580 3.509770 5.950581 5.576329 22 H 6.587654 5.481564 4.246835 6.597571 6.257647 23 H 6.406688 5.275841 4.231215 6.591395 6.098838 24 H 5.535065 4.245067 3.205059 5.917714 5.714401 25 H 4.370892 3.557631 2.262163 4.146941 3.860610 26 H 5.432165 4.741786 3.568429 5.056320 4.406441 27 H 3.912369 2.897103 2.321741 4.381557 3.948199 28 H 3.369017 2.962310 2.347733 3.214127 2.466487 29 Br 5.889314 5.282988 4.641684 5.865846 5.001133 11 12 13 14 15 11 H 0.000000 12 H 1.779762 0.000000 13 H 3.548643 2.364099 0.000000 14 H 5.386332 4.696387 2.481403 0.000000 15 H 5.853629 5.871228 4.284692 2.481380 0.000000 16 H 5.067280 6.111190 5.852344 5.376492 3.535457 17 H 5.476869 6.258379 5.890785 5.331658 3.437445 18 H 6.108636 6.742431 5.871386 4.695132 2.361629 19 C 4.010386 4.956683 5.800151 6.581855 5.805598 20 C 4.384461 5.700642 6.850213 7.722703 6.814715 21 C 5.659950 7.032574 7.927678 8.427938 7.093862 22 H 6.154045 7.661830 8.723067 9.310625 7.976612 23 H 6.435972 7.660074 8.458678 8.859281 7.459861 24 H 5.640971 7.010716 7.634467 7.866009 6.322404 25 H 3.665791 5.187661 6.469860 7.469744 6.684652 26 H 4.788185 6.030300 7.425110 8.514973 7.777499 27 H 4.593483 5.401935 5.810552 6.184377 5.122395 28 H 3.466057 4.162729 5.178011 6.276262 5.915321 29 Br 6.150735 6.730842 7.531947 8.258393 7.523026 16 17 18 19 20 16 H 0.000000 17 H 1.748615 0.000000 18 H 1.779188 1.769657 0.000000 19 C 4.050364 3.357783 4.961595 0.000000 20 C 4.349351 4.071027 5.631829 1.495316 0.000000 21 C 4.184530 3.901102 5.453157 2.533538 1.527130 22 H 4.840482 4.825980 6.253277 3.474384 2.172175 23 H 4.792046 4.139280 5.797257 2.811369 2.167042 24 H 3.224524 3.091916 4.510026 2.793983 2.166517 25 H 4.121761 4.266641 5.601789 2.081621 1.094233 26 H 5.438999 5.088842 6.690478 2.117270 1.091867 27 H 3.526814 2.472843 4.156809 1.072158 2.251805 28 H 4.682401 4.027516 5.489823 1.072386 2.237281 29 Br 6.170231 4.979008 6.704634 2.522588 3.154780 21 22 23 24 25 21 C 0.000000 22 H 1.094005 0.000000 23 H 1.091958 1.771750 0.000000 24 H 1.092734 1.767717 1.775157 0.000000 25 H 2.161960 2.509126 3.070443 2.502066 0.000000 26 H 2.165182 2.505864 2.519483 3.071603 1.761801 27 H 2.731976 3.800137 2.826692 2.671485 2.849686 28 H 3.525256 4.377302 3.797849 3.830906 2.571362 29 Br 3.677219 4.509057 3.145400 4.294002 4.145572 26 27 28 29 26 H 0.000000 27 H 3.012268 0.000000 28 H 2.530798 1.835277 0.000000 29 Br 2.965503 2.686151 2.701784 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 -1.703657 2.412968 -0.792470 2 6 0 -2.363018 1.078150 -0.570019 3 6 0 -3.492092 0.701988 -1.289384 4 6 0 -4.120266 -0.523159 -1.073139 5 6 0 -3.600762 -1.382443 -0.106616 6 6 0 -2.472886 -1.047484 0.634581 7 6 0 -1.818883 0.202785 0.417659 8 8 0 -0.775160 0.547798 1.124255 9 6 0 -1.928452 -1.972462 1.690011 10 1 0 -0.939903 -2.359846 1.422310 11 1 0 -1.800433 -1.447428 2.640981 12 1 0 -2.593321 -2.826942 1.843597 13 1 0 -4.086168 -2.338163 0.076830 14 1 0 -4.999125 -0.801415 -1.644296 15 1 0 -3.892061 1.384582 -2.035533 16 1 0 -1.602227 2.960397 0.149170 17 1 0 -0.689682 2.304955 -1.190722 18 1 0 -2.278521 3.022244 -1.495309 19 6 0 1.192034 0.041204 0.424606 20 6 0 1.850848 0.733179 1.574869 21 6 0 2.351047 2.138435 1.247482 22 1 0 2.801140 2.606528 2.127909 23 1 0 3.102567 2.103404 0.456052 24 1 0 1.523812 2.771356 0.917087 25 1 0 1.099542 0.778389 2.369124 26 1 0 2.671908 0.111278 1.937186 27 1 0 0.915503 0.568758 -0.466876 28 1 0 0.893224 -0.985224 0.509284 29 35 0 3.220330 -0.758121 -0.844466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8371842 0.2442544 0.2321936 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 1035.3132969681 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003007 -0.000150 -0.000679 Ang= 0.35 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. SCF Done: E(RB3LYP) = -3078.38705304 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0017 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 -0.000026926 0.000040727 0.000085177 2 6 -0.000059996 -0.000004704 -0.000005356 3 6 0.000010320 -0.000020546 0.000008622 4 6 -0.000005841 0.000004529 -0.000006242 5 6 0.000004144 -0.000030713 -0.000000086 6 6 -0.000004307 0.000022352 -0.000008826 7 6 0.000101253 -0.000040271 -0.000037796 8 8 -0.000067389 0.000134257 0.000022398 9 6 -0.000001663 -0.000000347 0.000004056 10 1 -0.000005002 -0.000004807 -0.000011976 11 1 0.000005865 -0.000008357 0.000007531 12 1 0.000002160 0.000013101 0.000002043 13 1 -0.000000232 0.000003240 -0.000000292 14 1 0.000000653 0.000003134 0.000000566 15 1 -0.000000720 0.000002340 0.000000879 16 1 -0.000001582 -0.000000601 -0.000006964 17 1 0.000046414 -0.000030601 -0.000080403 18 1 0.000004140 0.000003078 0.000008257 19 6 -0.000010507 -0.000014213 0.000113038 20 6 -0.000039427 0.000014543 -0.000025212 21 6 -0.000027520 0.000038860 -0.000003371 22 1 0.000001600 -0.000009594 0.000003389 23 1 0.000003043 -0.000004107 0.000002880 24 1 0.000001984 -0.000001310 -0.000004392 25 1 0.000088317 -0.000049450 -0.000055597 26 1 -0.000001820 -0.000012255 0.000026197 27 1 -0.000005186 -0.000083182 0.000000811 28 1 -0.000029423 0.000029495 -0.000017948 29 35 0.000017646 0.000005400 -0.000021383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134257 RMS 0.000034593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060740 RMS 0.000014225 Search for a saddle point. Step number 36 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01028 0.00010 0.00076 0.00140 0.00368 Eigenvalues --- 0.00719 0.00839 0.01498 0.01580 0.01703 Eigenvalues --- 0.01796 0.02012 0.02163 0.02171 0.02174 Eigenvalues --- 0.02260 0.02352 0.02789 0.03253 0.03564 Eigenvalues --- 0.03995 0.04682 0.04951 0.05274 0.05547 Eigenvalues --- 0.05605 0.06608 0.06837 0.07066 0.07102 Eigenvalues --- 0.07506 0.08376 0.09194 0.11383 0.11591 Eigenvalues --- 0.12376 0.13143 0.14548 0.15937 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16258 0.18320 0.21457 Eigenvalues --- 0.22093 0.23561 0.24782 0.24941 0.28639 Eigenvalues --- 0.29661 0.30173 0.31174 0.31598 0.31707 Eigenvalues --- 0.32243 0.32768 0.34285 0.34290 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37159 Eigenvalues --- 0.39631 0.43771 0.44977 0.46620 0.46767 Eigenvalues --- 0.59597 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53380 -0.43385 0.25934 0.24859 0.24464 D71 D70 D66 D64 D65 1 0.21222 -0.20061 -0.17964 -0.17568 -0.16494 RFO step: Lambda0=3.171367322D-09 Lambda=-1.27431329D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00870157 RMS(Int)= 0.00006226 Iteration 2 RMS(Cart)= 0.00007102 RMS(Int)= 0.00002289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84464 -0.00003 0.00000 -0.00007 -0.00003 2.84461 R2 2.06720 0.00000 0.00000 0.00006 0.00006 2.06726 R3 2.06873 -0.00001 0.00000 -0.00006 -0.00004 2.06869 R4 2.06635 0.00000 0.00000 0.00001 0.00001 2.06636 R5 2.62787 0.00001 0.00000 0.00001 0.00001 2.62788 R6 2.69765 -0.00006 0.00000 -0.00002 0.00000 2.69765 R7 2.63368 -0.00001 0.00000 -0.00001 -0.00001 2.63367 R8 2.05507 -0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.63373 -0.00001 0.00000 -0.00002 -0.00001 2.63371 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62779 0.00000 0.00000 0.00001 0.00001 2.62780 R12 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 R13 2.69771 -0.00001 0.00000 0.00001 0.00001 2.69772 R14 2.84460 -0.00000 0.00000 0.00003 0.00003 2.84463 R15 2.46945 0.00003 0.00000 0.00001 -0.00000 2.46945 R16 4.06005 -0.00002 0.00000 -0.00012 -0.00012 4.05994 R17 4.27487 -0.00003 0.00000 0.00062 0.00061 4.27548 R18 4.38745 -0.00004 0.00000 -0.00104 -0.00111 4.38634 R19 4.43657 -0.00001 0.00000 0.00016 0.00020 4.43677 R20 2.06919 -0.00000 0.00000 0.00004 0.00004 2.06923 R21 2.06698 -0.00000 0.00000 -0.00005 -0.00005 2.06693 R22 2.06644 -0.00000 0.00000 0.00000 0.00000 2.06645 R23 4.67300 0.00004 0.00000 0.01725 0.01724 4.69023 R24 2.82574 0.00002 0.00000 -0.00000 -0.00001 2.82573 R25 2.02608 0.00002 0.00000 0.00004 0.00004 2.02612 R26 2.02652 -0.00001 0.00000 -0.00006 -0.00004 2.02648 R27 4.76700 0.00000 0.00000 -0.00030 -0.00030 4.76670 R28 2.88586 -0.00000 0.00000 -0.00001 -0.00001 2.88585 R29 2.06780 0.00001 0.00000 0.00002 0.00002 2.06782 R30 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R31 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 R32 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R33 2.06497 0.00000 0.00000 -0.00001 -0.00001 2.06495 A1 1.93602 -0.00001 0.00000 0.00003 0.00003 1.93605 A2 1.95194 0.00005 0.00000 0.00033 0.00033 1.95226 A3 1.93777 -0.00002 0.00000 -0.00012 -0.00011 1.93766 A4 1.85110 -0.00002 0.00000 -0.00023 -0.00023 1.85087 A5 1.89990 0.00001 0.00000 -0.00016 -0.00016 1.89974 A6 1.88398 -0.00001 0.00000 0.00013 0.00014 1.88412 A7 2.11655 -0.00001 0.00000 -0.00006 -0.00005 2.11649 A8 2.07034 0.00001 0.00000 0.00001 0.00002 2.07036 A9 2.09615 0.00000 0.00000 0.00004 0.00003 2.09619 A10 2.12173 -0.00000 0.00000 -0.00002 -0.00002 2.12171 A11 2.07574 0.00000 0.00000 0.00001 0.00001 2.07576 A12 2.08571 0.00000 0.00000 0.00001 0.00001 2.08572 A13 2.07325 -0.00000 0.00000 -0.00001 -0.00001 2.07325 A14 2.10496 0.00000 0.00000 0.00001 0.00001 2.10497 A15 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A16 2.12171 -0.00001 0.00000 0.00004 0.00004 2.12175 A17 2.08568 0.00000 0.00000 -0.00002 -0.00002 2.08567 A18 2.07579 0.00000 0.00000 -0.00002 -0.00002 2.07577 A19 2.09619 0.00000 0.00000 -0.00002 -0.00003 2.09616 A20 2.11655 -0.00000 0.00000 -0.00010 -0.00010 2.11645 A21 2.07032 0.00000 0.00000 0.00013 0.00013 2.07045 A22 2.05731 0.00001 0.00000 -0.00002 -0.00001 2.05730 A23 2.11373 -0.00000 0.00000 -0.00028 -0.00032 2.11342 A24 2.11177 -0.00001 0.00000 0.00030 0.00033 2.11210 A25 2.08629 0.00003 0.00000 -0.00056 -0.00057 2.08572 A26 1.78587 0.00002 0.00000 -0.00407 -0.00411 1.78176 A27 1.82714 0.00003 0.00000 0.00321 0.00324 1.83038 A28 0.98177 0.00001 0.00000 -0.00004 -0.00004 0.98173 A29 1.34154 0.00000 0.00000 0.00015 0.00018 1.34172 A30 1.18293 0.00001 0.00000 -0.00019 -0.00020 1.18273 A31 0.80779 0.00001 0.00000 0.00007 0.00005 0.80784 A32 1.95250 -0.00000 0.00000 0.00010 0.00010 1.95260 A33 1.93581 -0.00000 0.00000 -0.00011 -0.00011 1.93570 A34 1.93771 -0.00000 0.00000 -0.00001 -0.00001 1.93769 A35 1.85117 0.00000 0.00000 0.00018 0.00018 1.85135 A36 1.88263 0.00000 0.00000 -0.00025 -0.00025 1.88238 A37 1.90089 0.00000 0.00000 0.00010 0.00010 1.90100 A38 2.17006 -0.00005 0.00000 -0.00072 -0.00080 2.16925 A39 1.61460 0.00000 0.00000 0.00012 0.00012 1.61472 A40 2.91639 -0.00001 0.00000 -0.00021 -0.00020 2.91619 A41 2.12416 -0.00003 0.00000 0.00029 0.00038 2.12453 A42 2.10012 0.00001 0.00000 -0.00026 -0.00028 2.09984 A43 1.75115 0.00001 0.00000 0.00006 0.00005 1.75119 A44 2.05415 0.00002 0.00000 -0.00005 -0.00012 2.05403 A45 1.51576 0.00001 0.00000 0.00007 0.00010 1.51586 A46 1.53126 -0.00001 0.00000 0.00010 0.00010 1.53136 A47 1.98803 0.00002 0.00000 0.00016 0.00017 1.98819 A48 1.84936 -0.00002 0.00000 0.00007 0.00007 1.84943 A49 1.89969 0.00000 0.00000 -0.00007 -0.00007 1.89961 A50 1.92035 0.00000 0.00000 -0.00004 -0.00005 1.92031 A51 1.92725 -0.00001 0.00000 -0.00007 -0.00007 1.92719 A52 1.87442 0.00001 0.00000 -0.00006 -0.00006 1.87436 A53 1.93473 -0.00001 0.00000 -0.00004 -0.00004 1.93469 A54 1.92974 -0.00000 0.00000 0.00001 0.00001 1.92975 A55 1.92820 0.00001 0.00000 0.00003 0.00003 1.92823 A56 1.89005 0.00001 0.00000 -0.00001 -0.00001 1.89004 A57 1.88279 -0.00000 0.00000 -0.00002 -0.00002 1.88277 A58 1.89700 -0.00000 0.00000 0.00002 0.00002 1.89703 A59 1.73691 0.00001 0.00000 -0.00023 -0.00024 1.73668 A60 1.30182 0.00001 0.00000 -0.00438 -0.00437 1.29745 A61 2.42841 0.00001 0.00000 -0.00947 -0.00961 2.41880 A62 3.12741 0.00002 0.00000 -0.00391 -0.00393 3.12348 A63 3.31045 -0.00004 0.00000 -0.00786 -0.00789 3.30257 D1 2.20111 -0.00001 0.00000 -0.00359 -0.00359 2.19753 D2 -0.92242 -0.00001 0.00000 -0.00321 -0.00321 -0.92563 D3 -2.01937 0.00000 0.00000 -0.00364 -0.00364 -2.02301 D4 1.14028 0.00000 0.00000 -0.00326 -0.00327 1.13702 D5 0.08618 0.00000 0.00000 -0.00332 -0.00332 0.08286 D6 -3.03736 0.00001 0.00000 -0.00294 -0.00295 -3.04030 D7 -0.68967 0.00000 0.00000 0.01257 0.01258 -0.67709 D8 1.42302 0.00001 0.00000 0.01266 0.01266 1.43567 D9 -2.82625 0.00000 0.00000 0.01242 0.01242 -2.81382 D10 -3.12314 -0.00000 0.00000 0.00051 0.00050 -3.12264 D11 0.01569 0.00000 0.00000 0.00048 0.00048 0.01617 D12 0.00013 -0.00001 0.00000 0.00012 0.00012 0.00025 D13 3.13896 -0.00000 0.00000 0.00010 0.00010 3.13906 D14 3.11972 0.00000 0.00000 -0.00060 -0.00059 3.11913 D15 0.00698 0.00001 0.00000 -0.00060 -0.00060 0.00638 D16 -0.00404 0.00001 0.00000 -0.00022 -0.00022 -0.00426 D17 -3.11678 0.00001 0.00000 -0.00022 -0.00023 -3.11700 D18 0.00515 0.00000 0.00000 0.00005 0.00004 0.00519 D19 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D20 -3.13368 -0.00000 0.00000 0.00007 0.00007 -3.13361 D21 0.00455 -0.00000 0.00000 0.00003 0.00002 0.00457 D22 -0.00652 -0.00000 0.00000 -0.00011 -0.00011 -0.00663 D23 3.13368 0.00000 0.00000 -0.00016 -0.00015 3.13353 D24 3.13845 -0.00000 0.00000 -0.00006 -0.00006 3.13838 D25 -0.00454 0.00000 0.00000 -0.00011 -0.00011 -0.00464 D26 0.00259 0.00000 0.00000 0.00000 0.00000 0.00259 D27 3.12683 -0.00000 0.00000 -0.00000 -0.00000 3.12683 D28 -3.13763 0.00000 0.00000 0.00005 0.00005 -3.13758 D29 -0.01338 -0.00000 0.00000 0.00004 0.00004 -0.01334 D30 0.00271 -0.00000 0.00000 0.00016 0.00016 0.00287 D31 3.11549 -0.00001 0.00000 0.00015 0.00015 3.11564 D32 -3.12199 -0.00000 0.00000 0.00017 0.00016 -3.12182 D33 -0.00921 -0.00000 0.00000 0.00016 0.00016 -0.00905 D34 1.99070 0.00001 0.00000 -0.00397 -0.00397 1.98673 D35 -2.22946 0.00001 0.00000 -0.00375 -0.00375 -2.23322 D36 -0.11346 0.00001 0.00000 -0.00371 -0.00371 -0.11716 D37 -1.16799 0.00001 0.00000 -0.00397 -0.00397 -1.17196 D38 0.89503 0.00001 0.00000 -0.00376 -0.00376 0.89127 D39 3.01104 0.00001 0.00000 -0.00371 -0.00371 3.00732 D40 -1.58904 -0.00000 0.00000 -0.00449 -0.00445 -1.59350 D41 -1.18805 0.00001 0.00000 -0.00770 -0.00772 -1.19577 D42 -2.01920 -0.00001 0.00000 -0.00732 -0.00728 -2.02648 D43 1.58230 -0.00000 0.00000 -0.00448 -0.00445 1.57785 D44 1.98329 0.00001 0.00000 -0.00770 -0.00772 1.97557 D45 1.15215 -0.00001 0.00000 -0.00732 -0.00729 1.14486 D46 3.09909 -0.00003 0.00000 -0.00995 -0.00999 3.08909 D47 0.05381 -0.00000 0.00000 -0.00855 -0.00856 0.04525 D48 -0.21656 0.00000 0.00000 -0.00009 -0.00009 -0.21665 D49 3.02135 0.00003 0.00000 0.00131 0.00134 3.02269 D50 0.30201 -0.00000 0.00000 0.00011 0.00011 0.30213 D51 -0.04473 -0.00002 0.00000 0.00017 0.00021 -0.04453 D52 0.79015 -0.00001 0.00000 0.00018 0.00019 0.79034 D53 1.09112 -0.00001 0.00000 0.00823 0.00825 1.09937 D54 -2.21933 0.00002 0.00000 0.01609 0.01614 -2.20320 D55 2.81268 0.00001 0.00000 0.01649 0.01658 2.82926 D56 -0.24123 -0.00000 0.00000 -0.01424 -0.01427 -0.25550 D57 -0.61387 -0.00000 0.00000 -0.03403 -0.03401 -0.64787 D58 -1.71915 -0.00001 0.00000 0.00012 0.00013 -1.71901 D59 0.39430 -0.00001 0.00000 0.00022 0.00023 0.39453 D60 2.40537 -0.00001 0.00000 0.00014 0.00016 2.40553 D61 -0.21710 -0.00003 0.00000 -0.00041 -0.00043 -0.21754 D62 1.89634 -0.00003 0.00000 -0.00031 -0.00034 1.89600 D63 -2.37577 -0.00002 0.00000 -0.00038 -0.00041 -2.37618 D64 3.03157 -0.00002 0.00000 -0.00013 -0.00013 3.03145 D65 -1.13817 -0.00002 0.00000 -0.00003 -0.00003 -1.13820 D66 0.87290 -0.00002 0.00000 -0.00010 -0.00010 0.87280 D67 1.40062 -0.00002 0.00000 -0.00022 -0.00021 1.40041 D68 -2.76912 -0.00002 0.00000 -0.00012 -0.00012 -2.76924 D69 -0.75805 -0.00002 0.00000 -0.00019 -0.00018 -0.75824 D70 -1.18160 0.00000 0.00000 0.02046 0.02041 -1.16119 D71 1.85562 -0.00000 0.00000 0.02018 0.02010 1.87572 D72 -2.93046 -0.00001 0.00000 0.02033 0.02027 -2.91018 D73 3.11763 -0.00001 0.00000 0.00039 0.00039 3.11801 D74 -1.06928 -0.00001 0.00000 0.00035 0.00036 -1.06892 D75 1.03144 -0.00001 0.00000 0.00041 0.00041 1.03186 D76 1.04422 0.00000 0.00000 0.00022 0.00022 1.04444 D77 3.14050 0.00001 0.00000 0.00019 0.00019 3.14069 D78 -1.04196 0.00001 0.00000 0.00025 0.00025 -1.04172 D79 -1.02189 -0.00000 0.00000 0.00036 0.00036 -1.02153 D80 1.07439 -0.00000 0.00000 0.00033 0.00033 1.07472 D81 -3.10807 -0.00000 0.00000 0.00039 0.00039 -3.10768 D82 -0.37857 0.00001 0.00000 -0.00012 -0.00013 -0.37870 D83 1.77801 0.00002 0.00000 0.00010 0.00009 1.77810 D84 -2.40681 0.00001 0.00000 -0.00004 -0.00005 -2.40686 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.032431 0.001800 NO RMS Displacement 0.008733 0.001200 NO Predicted change in Energy=-6.350845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033683 0.098619 -0.004578 2 6 0 -0.007667 0.037528 1.499258 3 6 0 1.191333 -0.058839 2.197050 4 6 0 1.221498 -0.138255 3.588135 5 6 0 0.015965 -0.126244 4.287383 6 6 0 -1.205761 -0.029494 3.630337 7 6 0 -1.247799 0.057434 2.206036 8 8 0 -2.386850 0.119972 1.568606 9 6 0 -2.504635 -0.036067 4.391159 10 1 0 -3.027584 0.922866 4.313879 11 1 0 -3.189316 -0.787758 3.988040 12 1 0 -2.336843 -0.241879 5.451944 13 1 0 0.025672 -0.195262 5.372654 14 1 0 2.165628 -0.211302 4.116645 15 1 0 2.124800 -0.074803 1.639345 16 1 0 -0.685956 -0.677297 -0.415937 17 1 0 -0.431642 1.051888 -0.366905 18 1 0 0.970102 -0.027135 -0.419648 19 6 0 -3.263259 2.037141 1.153750 20 6 0 -4.401397 1.427257 0.399665 21 6 0 -4.219088 1.443787 -1.116450 22 1 0 -5.066901 0.965563 -1.615812 23 1 0 -4.140115 2.469649 -1.482152 24 1 0 -3.313792 0.900758 -1.398606 25 1 0 -4.480415 0.395800 0.756352 26 1 0 -5.324072 1.940456 0.678024 27 1 0 -2.328906 2.263044 0.678865 28 1 0 -3.327734 2.171389 2.215723 29 35 0 -3.819681 4.485420 0.910886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505301 0.000000 3 C 2.524405 1.390612 0.000000 4 C 3.813027 2.430052 1.393677 0.000000 5 C 4.298134 2.793031 2.399068 1.393701 0.000000 6 C 3.821360 2.445695 2.793069 2.430061 1.390570 7 C 2.522417 1.427536 2.441918 2.836532 2.441893 8 O 2.830682 2.381621 3.637349 4.143109 3.636742 9 C 5.044428 3.821434 4.298234 3.813051 2.524347 10 H 5.319013 4.222063 4.821201 4.439300 3.219399 11 H 5.165722 4.122865 4.788429 4.476277 3.286492 12 H 5.932463 4.596396 4.803735 4.018247 2.627790 13 H 5.385584 3.880528 3.385534 2.148897 1.087507 14 H 4.681613 3.411135 2.158087 1.084454 2.158110 15 H 2.718751 2.140014 1.087497 2.148898 3.385548 16 H 1.093948 2.153839 3.276340 4.467834 4.787230 17 H 1.094702 2.165928 3.231350 4.448780 4.821902 18 H 1.093472 2.154625 2.626224 4.017196 4.803783 19 C 3.940781 3.836236 5.032395 5.547217 5.025256 20 C 4.583189 4.737649 6.059514 6.650873 6.086116 21 C 4.534683 5.153209 6.519956 7.364506 7.042875 22 H 5.355460 6.013381 7.399514 8.236712 7.866084 23 H 4.966668 5.646339 6.953713 7.826613 7.569623 24 H 3.653198 4.480317 5.843434 6.820263 6.668769 25 H 4.521146 4.548158 5.869501 6.388742 5.740918 26 H 5.643272 5.706113 6.982487 7.458838 6.768657 27 H 3.227983 3.318752 4.481976 5.180294 4.922247 28 H 4.480723 4.011176 5.039467 5.283321 4.555350 29 Br 5.866505 5.887392 6.885838 7.345714 6.883339 6 7 8 9 10 6 C 0.000000 7 C 1.427571 0.000000 8 O 2.380767 1.306777 0.000000 9 C 1.505313 2.522527 2.829316 0.000000 10 H 2.166393 2.891299 2.931161 1.094989 0.000000 11 H 2.153463 2.767557 2.705843 1.093770 1.748875 12 H 2.154694 3.436790 3.900481 1.093516 1.768883 13 H 2.139994 3.422434 4.515575 2.718663 3.419589 14 H 3.411131 3.920986 5.227552 4.681605 5.319276 15 H 3.880559 3.422433 4.516407 5.385690 5.890292 16 H 4.130640 2.780331 2.732598 5.179474 5.514972 17 H 4.212671 2.876643 2.904739 5.302841 5.353999 18 H 4.597474 3.438088 3.904346 5.934454 6.268195 19 C 3.825933 3.014735 2.148426 3.918484 3.359102 20 C 4.771945 3.883887 2.670921 4.655217 4.178857 21 C 5.812288 4.667917 3.509859 5.955088 5.583862 22 H 6.589433 5.478755 4.247142 6.606979 6.270715 23 H 6.402632 5.271338 4.231081 6.591600 6.101167 24 H 5.531676 4.239454 3.205182 5.920621 5.719693 25 H 4.377674 3.558916 2.262488 4.159572 3.878726 26 H 5.436667 4.743058 3.568553 5.063916 4.419139 27 H 3.902355 2.892362 2.321154 4.370116 3.936693 28 H 3.368648 2.965642 2.347836 3.206692 2.459910 29 Br 5.883234 5.281956 4.641416 5.855381 4.989947 11 12 13 14 15 11 H 0.000000 12 H 1.779806 0.000000 13 H 3.550261 2.364305 0.000000 14 H 5.387417 4.696404 2.481376 0.000000 15 H 5.853588 5.871123 4.284675 2.481394 0.000000 16 H 5.066954 6.111223 5.852056 5.375219 3.533770 17 H 5.473080 6.258005 5.891269 5.333261 3.439457 18 H 6.107946 6.742224 5.871198 4.694800 2.361154 19 C 4.002339 4.952439 5.796537 6.580810 5.807520 20 C 4.387695 5.707357 6.852892 7.721829 6.810598 21 C 5.665337 7.037622 7.925462 8.419573 7.081344 22 H 6.164626 7.672308 8.724705 9.303523 7.962347 23 H 6.437214 7.660670 8.452449 8.848527 7.447627 24 H 5.646462 7.013565 7.629105 7.853580 6.305486 25 H 3.675806 5.200973 6.477995 7.471950 6.680570 26 H 4.791299 6.039573 7.431057 8.517616 7.776317 27 H 4.582394 5.390453 5.798186 6.175885 5.120893 28 H 3.452075 4.156784 5.178087 6.282336 5.925176 29 Br 6.137804 6.720667 7.523490 8.255908 7.527492 16 17 18 19 20 16 H 0.000000 17 H 1.748474 0.000000 18 H 1.779115 1.769733 0.000000 19 C 4.058890 3.361722 4.965698 0.000000 20 C 4.347282 4.060479 5.624903 1.495313 0.000000 21 C 4.180041 3.880741 5.438459 2.533671 1.527127 22 H 4.830255 4.801338 6.233912 3.474461 2.172143 23 H 4.792839 4.123906 5.785945 2.811391 2.167045 24 H 3.218916 3.064970 4.491224 2.794359 2.166533 25 H 4.113845 4.252614 5.591957 2.081681 1.094246 26 H 5.437049 5.081073 6.685276 2.117218 1.091872 27 H 3.541678 2.481964 4.163544 1.072177 2.252047 28 H 4.692509 4.038638 5.500007 1.072364 2.237085 29 Br 6.183393 4.990061 6.713828 2.522432 3.154695 21 22 23 24 25 21 C 0.000000 22 H 1.094005 0.000000 23 H 1.091955 1.771742 0.000000 24 H 1.092727 1.767701 1.775164 0.000000 25 H 2.161934 2.509135 3.070433 2.501967 0.000000 26 H 2.165135 2.505641 2.519555 3.071578 1.761776 27 H 2.732605 3.800739 2.827218 2.672398 2.849842 28 H 3.525237 4.377143 3.797789 3.831197 2.571217 29 Br 3.677112 4.508787 3.145258 4.294122 4.145533 26 27 28 29 26 H 0.000000 27 H 3.012488 0.000000 28 H 2.530457 1.835208 0.000000 29 Br 2.965512 2.686113 2.701731 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 -1.711092 2.413901 -0.790203 2 6 0 -2.365723 1.076651 -0.568500 3 6 0 -3.493882 0.697255 -1.287610 4 6 0 -4.118088 -0.529962 -1.071654 5 6 0 -3.595519 -1.387981 -0.105669 6 6 0 -2.468378 -1.049842 0.635208 7 6 0 -1.818339 0.202531 0.418488 8 8 0 -0.775271 0.550809 1.124447 9 6 0 -1.920781 -1.973660 1.690037 10 1 0 -0.932875 -2.361147 1.420045 11 1 0 -1.790475 -1.447620 2.640108 12 1 0 -2.584903 -2.828268 1.846127 13 1 0 -4.077918 -2.345248 0.077643 14 1 0 -4.996285 -0.810763 -1.642585 15 1 0 -3.896306 1.378920 -2.033290 16 1 0 -1.614318 2.962464 0.151304 17 1 0 -0.695608 2.309982 -1.185633 18 1 0 -2.286736 3.020381 -1.494829 19 6 0 1.192168 0.043131 0.426465 20 6 0 1.851150 0.751830 1.566399 21 6 0 2.345113 2.154885 1.220632 22 1 0 2.795888 2.635239 2.094079 23 1 0 3.094564 2.113109 0.427572 24 1 0 1.514593 2.780692 0.884991 25 1 0 1.101738 0.803898 2.362040 26 1 0 2.675543 0.137601 1.934207 27 1 0 0.910839 0.558284 -0.470774 28 1 0 0.897804 -0.983339 0.524826 29 35 0 3.220196 -0.763517 -0.838085 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8369068 0.2446682 0.2320657 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 1035.4103039917 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002166 -0.000158 -0.000524 Ang= 0.26 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. SCF Done: E(RB3LYP) = -3078.38705407 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0017 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 -0.000023190 0.000024972 0.000059629 2 6 -0.000052302 -0.000002862 -0.000003946 3 6 0.000010297 -0.000018652 0.000009401 4 6 -0.000004416 0.000005544 -0.000006769 5 6 0.000002693 -0.000030749 0.000001382 6 6 -0.000005674 0.000022558 -0.000008969 7 6 0.000099080 -0.000046372 -0.000030524 8 8 -0.000071869 0.000133268 0.000026235 9 6 -0.000000549 0.000001154 0.000004270 10 1 -0.000005117 -0.000005574 -0.000012141 11 1 0.000005126 -0.000008881 0.000008044 12 1 0.000002174 0.000013088 0.000001776 13 1 -0.000000462 0.000003489 -0.000000609 14 1 0.000000741 0.000002493 0.000000231 15 1 -0.000001013 0.000001929 0.000000652 16 1 -0.000000977 -0.000001113 -0.000004676 17 1 0.000042098 -0.000017930 -0.000047949 18 1 0.000002283 0.000001980 0.000004576 19 6 0.000009658 -0.000024798 0.000103621 20 6 -0.000049043 0.000014489 -0.000024563 21 6 -0.000025308 0.000036079 -0.000000477 22 1 0.000001913 -0.000009565 0.000002740 23 1 0.000002140 -0.000003568 0.000002202 24 1 0.000002171 -0.000000694 -0.000004308 25 1 0.000093105 -0.000042918 -0.000053035 26 1 -0.000001193 -0.000011423 0.000025489 27 1 -0.000015644 -0.000070255 -0.000018782 28 1 -0.000030113 0.000027311 -0.000015027 29 35 0.000013388 0.000007004 -0.000018475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133268 RMS 0.000032179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053238 RMS 0.000012945 Search for a saddle point. Step number 37 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 8 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01030 0.00013 0.00078 0.00138 0.00366 Eigenvalues --- 0.00711 0.00821 0.01498 0.01578 0.01701 Eigenvalues --- 0.01794 0.02011 0.02163 0.02170 0.02174 Eigenvalues --- 0.02259 0.02349 0.02784 0.03253 0.03562 Eigenvalues --- 0.03993 0.04678 0.04951 0.05273 0.05547 Eigenvalues --- 0.05604 0.06597 0.06835 0.07066 0.07102 Eigenvalues --- 0.07506 0.08374 0.09167 0.11383 0.11591 Eigenvalues --- 0.12377 0.13136 0.14552 0.15937 0.15995 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16254 0.18315 0.21458 Eigenvalues --- 0.22093 0.23561 0.24781 0.24941 0.28637 Eigenvalues --- 0.29661 0.30173 0.31175 0.31597 0.31707 Eigenvalues --- 0.32242 0.32772 0.34285 0.34290 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37158 Eigenvalues --- 0.39631 0.43771 0.44977 0.46620 0.46767 Eigenvalues --- 0.59597 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53358 -0.43397 0.25912 0.24839 0.24451 D71 D70 D66 D64 D65 1 0.21509 -0.19745 -0.17939 -0.17551 -0.16478 RFO step: Lambda0=3.395372336D-09 Lambda=-1.08345366D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00732578 RMS(Int)= 0.00004196 Iteration 2 RMS(Cart)= 0.00004740 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84461 -0.00002 0.00000 -0.00004 -0.00002 2.84459 R2 2.06726 0.00000 0.00000 0.00005 0.00005 2.06732 R3 2.06869 -0.00000 0.00000 -0.00004 -0.00003 2.06866 R4 2.06636 0.00000 0.00000 0.00001 0.00001 2.06637 R5 2.62788 0.00001 0.00000 0.00002 0.00002 2.62789 R6 2.69765 -0.00005 0.00000 -0.00003 -0.00002 2.69763 R7 2.63367 -0.00001 0.00000 -0.00001 -0.00001 2.63365 R8 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R9 2.63371 -0.00000 0.00000 -0.00001 -0.00001 2.63370 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62780 0.00000 0.00000 0.00001 0.00001 2.62780 R12 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05509 R13 2.69772 -0.00001 0.00000 0.00000 0.00000 2.69772 R14 2.84463 -0.00000 0.00000 0.00002 0.00002 2.84465 R15 2.46945 0.00003 0.00000 0.00004 0.00003 2.46948 R16 4.05994 -0.00002 0.00000 -0.00035 -0.00035 4.05959 R17 4.27548 -0.00003 0.00000 -0.00006 -0.00006 4.27543 R18 4.38634 -0.00003 0.00000 -0.00167 -0.00172 4.38463 R19 4.43677 -0.00001 0.00000 0.00025 0.00028 4.43705 R20 2.06923 -0.00000 0.00000 0.00001 0.00001 2.06924 R21 2.06693 0.00000 0.00000 -0.00003 -0.00003 2.06689 R22 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 R23 4.69023 0.00003 0.00000 0.01501 0.01500 4.70523 R24 2.82573 0.00002 0.00000 0.00001 0.00000 2.82574 R25 2.02612 0.00001 0.00000 0.00001 0.00001 2.02613 R26 2.02648 -0.00001 0.00000 -0.00005 -0.00004 2.02644 R27 4.76670 0.00001 0.00000 -0.00016 -0.00016 4.76655 R28 2.88585 -0.00000 0.00000 0.00000 0.00000 2.88585 R29 2.06782 0.00001 0.00000 0.00002 0.00002 2.06785 R30 2.06334 0.00000 0.00000 0.00002 0.00002 2.06336 R31 2.06737 0.00000 0.00000 0.00000 0.00000 2.06737 R32 2.06350 -0.00000 0.00000 -0.00002 -0.00002 2.06348 R33 2.06495 0.00000 0.00000 0.00000 0.00000 2.06496 A1 1.93605 -0.00000 0.00000 0.00004 0.00004 1.93609 A2 1.95226 0.00004 0.00000 0.00024 0.00024 1.95250 A3 1.93766 -0.00002 0.00000 -0.00008 -0.00008 1.93757 A4 1.85087 -0.00002 0.00000 -0.00017 -0.00017 1.85070 A5 1.89974 0.00000 0.00000 -0.00013 -0.00013 1.89960 A6 1.88412 -0.00001 0.00000 0.00010 0.00010 1.88423 A7 2.11649 -0.00001 0.00000 -0.00006 -0.00005 2.11644 A8 2.07036 0.00001 0.00000 0.00003 0.00003 2.07039 A9 2.09619 0.00000 0.00000 0.00002 0.00002 2.09620 A10 2.12171 -0.00000 0.00000 -0.00002 -0.00002 2.12169 A11 2.07576 -0.00000 0.00000 0.00001 0.00001 2.07577 A12 2.08572 0.00000 0.00000 0.00001 0.00001 2.08573 A13 2.07325 -0.00000 0.00000 -0.00001 -0.00000 2.07324 A14 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A15 2.10497 0.00000 0.00000 0.00000 -0.00000 2.10497 A16 2.12175 -0.00001 0.00000 0.00002 0.00003 2.12177 A17 2.08567 0.00000 0.00000 -0.00001 -0.00001 2.08566 A18 2.07577 0.00000 0.00000 -0.00002 -0.00002 2.07576 A19 2.09616 -0.00000 0.00000 -0.00002 -0.00003 2.09613 A20 2.11645 -0.00000 0.00000 -0.00010 -0.00009 2.11635 A21 2.07045 0.00000 0.00000 0.00012 0.00012 2.07057 A22 2.05730 0.00001 0.00000 -0.00000 0.00000 2.05730 A23 2.11342 -0.00000 0.00000 -0.00024 -0.00027 2.11315 A24 2.11210 -0.00001 0.00000 0.00025 0.00027 2.11237 A25 2.08572 0.00003 0.00000 -0.00040 -0.00041 2.08531 A26 1.78176 0.00002 0.00000 -0.00333 -0.00336 1.77840 A27 1.83038 0.00003 0.00000 0.00275 0.00276 1.83314 A28 0.98173 0.00001 0.00000 0.00005 0.00005 0.98178 A29 1.34172 0.00000 0.00000 0.00010 0.00012 1.34184 A30 1.18273 0.00001 0.00000 0.00012 0.00012 1.18285 A31 0.80784 0.00001 0.00000 0.00013 0.00012 0.80796 A32 1.95260 -0.00000 0.00000 0.00008 0.00008 1.95267 A33 1.93570 -0.00000 0.00000 -0.00008 -0.00008 1.93562 A34 1.93769 -0.00000 0.00000 -0.00002 -0.00002 1.93767 A35 1.85135 0.00000 0.00000 0.00014 0.00014 1.85149 A36 1.88238 0.00000 0.00000 -0.00018 -0.00018 1.88220 A37 1.90100 0.00000 0.00000 0.00006 0.00006 1.90106 A38 2.16925 -0.00003 0.00000 -0.00099 -0.00105 2.16821 A39 1.61472 0.00000 0.00000 0.00023 0.00023 1.61495 A40 2.91619 -0.00001 0.00000 -0.00031 -0.00030 2.91589 A41 2.12453 -0.00003 0.00000 0.00018 0.00023 2.12477 A42 2.09984 0.00001 0.00000 -0.00021 -0.00023 2.09962 A43 1.75119 0.00000 0.00000 0.00003 0.00002 1.75121 A44 2.05403 0.00002 0.00000 0.00002 -0.00003 2.05400 A45 1.51586 0.00001 0.00000 0.00018 0.00020 1.51605 A46 1.53136 -0.00001 0.00000 -0.00003 -0.00003 1.53134 A47 1.98819 0.00001 0.00000 0.00021 0.00021 1.98841 A48 1.84943 -0.00002 0.00000 -0.00001 -0.00001 1.84942 A49 1.89961 0.00000 0.00000 -0.00005 -0.00006 1.89956 A50 1.92031 0.00000 0.00000 -0.00008 -0.00008 1.92022 A51 1.92719 -0.00001 0.00000 -0.00006 -0.00006 1.92712 A52 1.87436 0.00001 0.00000 -0.00002 -0.00001 1.87435 A53 1.93469 -0.00001 0.00000 -0.00007 -0.00007 1.93462 A54 1.92975 -0.00000 0.00000 0.00002 0.00002 1.92977 A55 1.92823 0.00001 0.00000 0.00006 0.00006 1.92830 A56 1.89004 0.00001 0.00000 0.00004 0.00004 1.89008 A57 1.88277 -0.00000 0.00000 -0.00005 -0.00005 1.88272 A58 1.89703 -0.00000 0.00000 -0.00000 -0.00000 1.89703 A59 1.73668 0.00002 0.00000 0.00016 0.00016 1.73684 A60 1.29745 0.00000 0.00000 -0.00355 -0.00355 1.29390 A61 2.41880 0.00001 0.00000 -0.00772 -0.00781 2.41099 A62 3.12348 0.00003 0.00000 -0.00323 -0.00324 3.12025 A63 3.30257 -0.00004 0.00000 -0.00701 -0.00703 3.29554 D1 2.19753 -0.00001 0.00000 -0.00287 -0.00286 2.19466 D2 -0.92563 -0.00001 0.00000 -0.00259 -0.00259 -0.92823 D3 -2.02301 -0.00000 0.00000 -0.00290 -0.00290 -2.02591 D4 1.13702 -0.00000 0.00000 -0.00262 -0.00263 1.13439 D5 0.08286 0.00000 0.00000 -0.00266 -0.00266 0.08019 D6 -3.04030 0.00000 0.00000 -0.00239 -0.00239 -3.04270 D7 -0.67709 -0.00000 0.00000 0.00996 0.00996 -0.66713 D8 1.43567 0.00001 0.00000 0.01003 0.01003 1.44571 D9 -2.81382 -0.00000 0.00000 0.00984 0.00984 -2.80398 D10 -3.12264 -0.00000 0.00000 0.00032 0.00031 -3.12233 D11 0.01617 0.00000 0.00000 0.00033 0.00033 0.01650 D12 0.00025 -0.00000 0.00000 0.00004 0.00004 0.00029 D13 3.13906 -0.00000 0.00000 0.00005 0.00005 3.13911 D14 3.11913 0.00000 0.00000 -0.00035 -0.00034 3.11879 D15 0.00638 0.00000 0.00000 -0.00032 -0.00032 0.00606 D16 -0.00426 0.00000 0.00000 -0.00008 -0.00007 -0.00433 D17 -3.11700 0.00000 0.00000 -0.00005 -0.00005 -3.11705 D18 0.00519 0.00000 0.00000 0.00003 0.00003 0.00522 D19 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13980 D20 -3.13361 -0.00000 0.00000 0.00002 0.00002 -3.13359 D21 0.00457 -0.00000 0.00000 0.00000 -0.00000 0.00457 D22 -0.00663 -0.00000 0.00000 -0.00006 -0.00006 -0.00669 D23 3.13353 0.00000 0.00000 -0.00009 -0.00009 3.13345 D24 3.13838 -0.00000 0.00000 -0.00004 -0.00004 3.13834 D25 -0.00464 0.00000 0.00000 -0.00007 -0.00007 -0.00471 D26 0.00259 0.00000 0.00000 0.00002 0.00002 0.00261 D27 3.12683 0.00000 0.00000 -0.00008 -0.00008 3.12675 D28 -3.13758 -0.00000 0.00000 0.00005 0.00005 -3.13753 D29 -0.01334 -0.00000 0.00000 -0.00005 -0.00005 -0.01339 D30 0.00287 -0.00000 0.00000 0.00005 0.00004 0.00291 D31 3.11564 -0.00000 0.00000 0.00001 0.00001 3.11565 D32 -3.12182 -0.00000 0.00000 0.00015 0.00015 -3.12168 D33 -0.00905 -0.00000 0.00000 0.00011 0.00011 -0.00894 D34 1.98673 0.00001 0.00000 -0.00244 -0.00244 1.98429 D35 -2.23322 0.00001 0.00000 -0.00227 -0.00227 -2.23548 D36 -0.11716 0.00001 0.00000 -0.00225 -0.00225 -0.11942 D37 -1.17196 0.00001 0.00000 -0.00254 -0.00254 -1.17451 D38 0.89127 0.00001 0.00000 -0.00237 -0.00237 0.88890 D39 3.00732 0.00001 0.00000 -0.00235 -0.00235 3.00497 D40 -1.59350 -0.00000 0.00000 -0.00400 -0.00398 -1.59748 D41 -1.19577 0.00001 0.00000 -0.00661 -0.00662 -1.20239 D42 -2.02648 -0.00001 0.00000 -0.00633 -0.00630 -2.03278 D43 1.57785 -0.00000 0.00000 -0.00397 -0.00395 1.57390 D44 1.97557 0.00001 0.00000 -0.00657 -0.00659 1.96898 D45 1.14486 -0.00001 0.00000 -0.00629 -0.00627 1.13859 D46 3.08909 -0.00002 0.00000 -0.00826 -0.00829 3.08081 D47 0.04525 -0.00001 0.00000 -0.00645 -0.00645 0.03880 D48 -0.21665 0.00000 0.00000 0.00046 0.00045 -0.21620 D49 3.02269 0.00002 0.00000 0.00227 0.00228 3.02498 D50 0.30213 -0.00000 0.00000 -0.00064 -0.00064 0.30149 D51 -0.04453 -0.00002 0.00000 -0.00086 -0.00083 -0.04536 D52 0.79034 -0.00001 0.00000 -0.00074 -0.00074 0.78960 D53 1.09937 -0.00002 0.00000 0.00667 0.00668 1.10605 D54 -2.20320 0.00002 0.00000 0.01368 0.01371 -2.18949 D55 2.82926 0.00001 0.00000 0.01359 0.01365 2.84291 D56 -0.25550 0.00000 0.00000 -0.01139 -0.01140 -0.26690 D57 -0.64787 0.00001 0.00000 -0.02738 -0.02736 -0.67523 D58 -1.71901 -0.00001 0.00000 -0.00088 -0.00087 -1.71988 D59 0.39453 -0.00001 0.00000 -0.00086 -0.00085 0.39368 D60 2.40553 -0.00001 0.00000 -0.00091 -0.00090 2.40463 D61 -0.21754 -0.00002 0.00000 -0.00159 -0.00161 -0.21915 D62 1.89600 -0.00002 0.00000 -0.00157 -0.00159 1.89441 D63 -2.37618 -0.00002 0.00000 -0.00162 -0.00164 -2.37782 D64 3.03145 -0.00002 0.00000 -0.00138 -0.00138 3.03007 D65 -1.13820 -0.00002 0.00000 -0.00136 -0.00136 -1.13956 D66 0.87280 -0.00002 0.00000 -0.00141 -0.00141 0.87139 D67 1.40041 -0.00002 0.00000 -0.00132 -0.00131 1.39909 D68 -2.76924 -0.00002 0.00000 -0.00130 -0.00130 -2.77053 D69 -0.75824 -0.00002 0.00000 -0.00135 -0.00134 -0.75958 D70 -1.16119 -0.00000 0.00000 0.01647 0.01644 -1.14475 D71 1.87572 -0.00000 0.00000 0.01625 0.01620 1.89192 D72 -2.91018 -0.00001 0.00000 0.01631 0.01628 -2.89391 D73 3.11801 -0.00001 0.00000 0.00019 0.00019 3.11821 D74 -1.06892 -0.00001 0.00000 0.00021 0.00021 -1.06871 D75 1.03186 -0.00001 0.00000 0.00026 0.00026 1.03212 D76 1.04444 0.00000 0.00000 0.00012 0.00012 1.04456 D77 3.14069 0.00001 0.00000 0.00014 0.00014 3.14083 D78 -1.04172 0.00001 0.00000 0.00019 0.00019 -1.04153 D79 -1.02153 -0.00001 0.00000 0.00023 0.00023 -1.02130 D80 1.07472 -0.00000 0.00000 0.00024 0.00024 1.07497 D81 -3.10768 -0.00000 0.00000 0.00029 0.00029 -3.10739 D82 -0.37870 0.00001 0.00000 0.00084 0.00084 -0.37787 D83 1.77810 0.00002 0.00000 0.00105 0.00104 1.77915 D84 -2.40686 0.00001 0.00000 0.00092 0.00091 -2.40595 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.026041 0.001800 NO RMS Displacement 0.007345 0.001200 NO Predicted change in Energy=-5.395733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038637 0.092096 -0.005882 2 6 0 -0.010246 0.034918 1.498055 3 6 0 1.189885 -0.059882 2.194130 4 6 0 1.222275 -0.136051 3.585340 5 6 0 0.017865 -0.122379 4.286481 6 6 0 -1.204924 -0.027065 3.631198 7 6 0 -1.249233 0.056587 2.206769 8 8 0 -2.389141 0.117756 1.570706 9 6 0 -2.502504 -0.031947 4.394258 10 1 0 -3.024459 0.927604 4.317826 11 1 0 -3.188675 -0.782959 3.992455 12 1 0 -2.333106 -0.237671 5.454804 13 1 0 0.029308 -0.188945 5.371887 14 1 0 2.167246 -0.207901 4.112510 15 1 0 2.122451 -0.077184 1.634962 16 1 0 -0.689461 -0.686603 -0.414343 17 1 0 -0.439654 1.043270 -0.370294 18 1 0 0.964875 -0.032269 -0.422037 19 6 0 -3.268783 2.034016 1.159469 20 6 0 -4.400452 1.424550 0.395372 21 6 0 -4.209616 1.449898 -1.119573 22 1 0 -5.053120 0.971760 -1.626265 23 1 0 -4.131768 2.477959 -1.479261 24 1 0 -3.301090 0.911177 -1.399597 25 1 0 -4.478129 0.390881 0.745935 26 1 0 -5.326425 1.933181 0.671189 27 1 0 -2.331834 2.264362 0.691876 28 1 0 -3.340647 2.163249 2.221569 29 35 0 -3.830094 4.481826 0.924109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505291 0.000000 3 C 2.524365 1.390620 0.000000 4 C 3.812981 2.430041 1.393670 0.000000 5 C 4.298089 2.793001 2.399056 1.393696 0.000000 6 C 3.821357 2.445689 2.793090 2.430077 1.390573 7 C 2.522424 1.427527 2.441930 2.836533 2.441878 8 O 2.830399 2.381446 3.637258 4.143126 3.636864 9 C 5.044528 3.821494 4.298265 3.813026 2.524293 10 H 5.320494 4.222970 4.821401 4.438766 3.218569 11 H 5.164800 4.122301 4.788382 4.476685 3.287053 12 H 5.932321 4.596287 4.803652 4.018203 2.627801 13 H 5.385536 3.880497 3.385519 2.148887 1.087506 14 H 4.681568 3.411131 2.158084 1.084455 2.158106 15 H 2.718699 2.140026 1.087496 2.148897 3.385540 16 H 1.093976 2.153878 3.275493 4.467136 4.787108 17 H 1.094688 2.166077 3.232432 4.449702 4.822200 18 H 1.093475 2.154560 2.625971 4.016976 4.803654 19 C 3.944989 3.837850 5.033355 5.546498 5.022977 20 C 4.578414 4.735071 6.057305 6.650295 6.087302 21 C 4.525594 5.146732 6.512656 7.359136 7.040531 22 H 5.342704 6.005799 7.391537 8.232172 7.865913 23 H 4.961543 5.640904 6.946542 7.819783 7.564721 24 H 3.641008 4.471450 5.833240 6.812277 6.664472 25 H 4.512603 4.544708 5.867439 6.390186 5.745682 26 H 5.639922 5.705162 6.982403 7.460527 6.771787 27 H 3.234866 3.318149 4.478994 5.173568 4.913126 28 H 4.489374 4.018063 5.046661 5.288375 4.557144 29 Br 5.874500 5.890300 6.887689 7.343934 6.878302 6 7 8 9 10 6 C 0.000000 7 C 1.427571 0.000000 8 O 2.380960 1.306794 0.000000 9 C 1.505324 2.522625 2.829789 0.000000 10 H 2.166462 2.892518 2.933624 1.094997 0.000000 11 H 2.153405 2.766758 2.704701 1.093753 1.748960 12 H 2.154691 3.436729 3.900729 1.093516 1.768772 13 H 2.139984 3.422416 4.515744 2.718544 3.418073 14 H 3.411143 3.920986 5.227570 4.681550 5.318396 15 H 3.880579 3.422442 4.516260 5.385720 5.890505 16 H 4.131234 2.781349 2.734288 5.180574 5.518270 17 H 4.212266 2.875797 2.902509 5.302113 5.354723 18 H 4.597474 3.438137 3.904223 5.934595 6.269166 19 C 3.823220 3.014241 2.148240 3.913981 3.355452 20 C 4.773799 3.883641 2.671047 4.659901 4.186401 21 C 5.812007 4.665805 3.510888 5.959231 5.589517 22 H 6.591447 5.477157 4.248144 6.615116 6.280894 23 H 6.399871 5.268669 4.231974 6.591840 6.102126 24 H 5.530200 4.236309 3.206847 5.924186 5.724135 25 H 4.383297 3.559714 2.262458 4.170388 3.893537 26 H 5.439760 4.743744 3.568268 5.069270 4.428114 27 H 3.893607 2.888113 2.320246 4.360023 3.926088 28 H 3.368359 2.968545 2.347983 3.200305 2.453790 29 Br 5.877920 5.280985 4.641071 5.846245 4.979845 11 12 13 14 15 11 H 0.000000 12 H 1.779833 0.000000 13 H 3.551212 2.364371 0.000000 14 H 5.388043 4.696362 2.481364 0.000000 15 H 5.853542 5.871026 4.284665 2.481399 0.000000 16 H 5.067072 6.111465 5.851901 5.374228 3.532406 17 H 5.470448 6.257615 5.891598 5.334500 3.441054 18 H 6.107639 6.742117 5.871064 4.694536 2.360772 19 C 3.995944 4.948329 5.793395 6.580050 5.809360 20 C 4.390957 5.712683 6.855060 7.721184 6.807353 21 C 5.671049 7.042132 7.924225 8.413523 7.072095 22 H 6.174561 7.681324 8.726537 9.298324 7.951397 23 H 6.439152 7.661011 8.447791 8.840777 7.439247 24 H 5.653048 7.017098 7.625931 7.844640 6.292870 25 H 3.685170 5.212452 6.484799 7.473512 6.676610 26 H 4.793558 6.046117 7.435312 8.519509 7.775358 27 H 4.573200 5.380117 5.787592 6.168837 5.119854 28 H 3.440825 4.151309 5.178216 6.287678 5.933725 29 Br 6.127326 6.711321 7.516237 8.253941 7.531446 16 17 18 19 20 16 H 0.000000 17 H 1.748372 0.000000 18 H 1.779056 1.769792 0.000000 19 C 4.065902 3.365371 4.969362 0.000000 20 C 4.345580 4.052103 5.619361 1.495315 0.000000 21 C 4.177737 3.865149 5.427590 2.533850 1.527129 22 H 4.822909 4.781908 6.218883 3.474559 2.172098 23 H 4.795622 4.113374 5.778818 2.811535 2.167051 24 H 3.216246 3.043802 4.477072 2.794751 2.166579 25 H 4.106242 4.240384 5.582966 2.081687 1.094258 26 H 5.435356 5.075151 6.681212 2.117186 1.091882 27 H 3.553773 2.489902 4.169365 1.072183 2.252194 28 H 4.700902 4.048193 5.508763 1.072344 2.236930 29 Br 6.194166 4.999423 6.721673 2.522348 3.154648 21 22 23 24 25 21 C 0.000000 22 H 1.094007 0.000000 23 H 1.091945 1.771760 0.000000 24 H 1.092728 1.767670 1.775156 0.000000 25 H 2.161883 2.509057 3.070400 2.501886 0.000000 26 H 2.165099 2.505458 2.519608 3.071584 1.761784 27 H 2.733270 3.801314 2.828289 2.672981 2.849462 28 H 3.525225 4.376989 3.797507 3.831722 2.571508 29 Br 3.676039 4.507855 3.143672 4.292900 4.145785 26 27 28 29 26 H 0.000000 27 H 3.012920 0.000000 28 H 2.529807 1.835181 0.000000 29 Br 2.966238 2.686236 2.701622 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 -1.717528 2.415078 -0.787298 2 6 0 -2.368184 1.075725 -0.566659 3 6 0 -3.495699 0.693949 -1.285533 4 6 0 -4.116503 -0.535116 -1.070316 5 6 0 -3.591161 -1.392543 -0.105316 6 6 0 -2.464526 -1.052065 0.635266 7 6 0 -1.817930 0.202213 0.419256 8 8 0 -0.775378 0.552966 1.124783 9 6 0 -1.914119 -1.975380 1.689089 10 1 0 -0.926420 -2.362131 1.417260 11 1 0 -1.782580 -1.449157 2.638869 12 1 0 -2.577160 -2.830607 1.846378 13 1 0 -4.070950 -2.351218 0.077471 14 1 0 -4.994231 -0.817785 -1.641047 15 1 0 -3.900315 1.375174 -2.030426 16 1 0 -1.624357 2.964139 0.154315 17 1 0 -0.700920 2.314700 -1.180712 18 1 0 -2.293968 3.019574 -1.492981 19 6 0 1.192174 0.044601 0.428191 20 6 0 1.851364 0.766705 1.559562 21 6 0 2.341479 2.167300 1.198670 22 1 0 2.792686 2.657478 2.066421 23 1 0 3.089597 2.119200 0.404724 24 1 0 1.508955 2.787836 0.858240 25 1 0 1.103161 0.825246 2.355907 26 1 0 2.677826 0.158249 1.932318 27 1 0 0.906691 0.549790 -0.473396 28 1 0 0.901682 -0.981840 0.537530 29 35 0 3.219918 -0.767576 -0.833103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8367580 0.2450082 0.2319560 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 1035.4947629561 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001591 -0.000160 -0.000421 Ang= 0.19 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. SCF Done: E(RB3LYP) = -3078.38705490 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 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 -0.000023391 0.000011357 0.000039098 2 6 -0.000039757 0.000000453 -0.000003458 3 6 0.000008652 -0.000014835 0.000008857 4 6 -0.000002957 0.000005898 -0.000006514 5 6 0.000001250 -0.000027563 0.000001071 6 6 -0.000005254 0.000018155 -0.000008022 7 6 0.000083229 -0.000055420 -0.000026824 8 8 -0.000067988 0.000125813 0.000038213 9 6 0.000000772 0.000002764 0.000002837 10 1 -0.000004970 -0.000005671 -0.000011156 11 1 0.000004144 -0.000008524 0.000007914 12 1 0.000002082 0.000012085 0.000001456 13 1 -0.000000071 0.000003155 -0.000000700 14 1 0.000000537 0.000001960 0.000000239 15 1 -0.000000870 0.000001428 0.000000429 16 1 -0.000000362 0.000000049 -0.000002031 17 1 0.000038725 -0.000009652 -0.000021590 18 1 0.000001795 0.000000717 0.000002550 19 6 0.000025904 -0.000040864 0.000080589 20 6 -0.000055614 0.000018235 -0.000020674 21 6 -0.000021553 0.000030277 0.000000942 22 1 0.000001850 -0.000008446 0.000001799 23 1 0.000001003 -0.000002980 0.000001522 24 1 0.000002330 -0.000000187 -0.000003354 25 1 0.000091911 -0.000036357 -0.000046461 26 1 0.000000251 -0.000011134 0.000024012 27 1 -0.000022526 -0.000042371 -0.000034882 28 1 -0.000026280 0.000022582 -0.000011955 29 35 0.000007156 0.000009074 -0.000013906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125813 RMS 0.000028899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043793 RMS 0.000011457 Search for a saddle point. Step number 38 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 8 9 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01033 0.00017 0.00079 0.00136 0.00361 Eigenvalues --- 0.00702 0.00801 0.01497 0.01573 0.01699 Eigenvalues --- 0.01791 0.02011 0.02162 0.02169 0.02174 Eigenvalues --- 0.02255 0.02344 0.02758 0.03252 0.03560 Eigenvalues --- 0.03990 0.04672 0.04951 0.05273 0.05547 Eigenvalues --- 0.05604 0.06589 0.06832 0.07066 0.07102 Eigenvalues --- 0.07505 0.08370 0.09153 0.11382 0.11590 Eigenvalues --- 0.12377 0.13130 0.14544 0.15937 0.15995 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16249 0.18310 0.21458 Eigenvalues --- 0.22093 0.23561 0.24781 0.24941 0.28632 Eigenvalues --- 0.29661 0.30170 0.31176 0.31596 0.31707 Eigenvalues --- 0.32241 0.32774 0.34285 0.34290 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37154 Eigenvalues --- 0.39631 0.43770 0.44977 0.46619 0.46766 Eigenvalues --- 0.59597 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53337 -0.43449 0.25905 0.24826 0.24457 D71 D70 D66 D64 D65 1 0.21851 -0.19379 -0.17901 -0.17532 -0.16453 RFO step: Lambda0=4.085166327D-09 Lambda=-8.43167767D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559527 RMS(Int)= 0.00002328 Iteration 2 RMS(Cart)= 0.00002592 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84459 -0.00002 0.00000 -0.00003 -0.00002 2.84457 R2 2.06732 0.00000 0.00000 0.00004 0.00004 2.06735 R3 2.06866 0.00000 0.00000 -0.00003 -0.00002 2.06864 R4 2.06637 0.00000 0.00000 0.00001 0.00001 2.06638 R5 2.62789 0.00001 0.00000 0.00002 0.00002 2.62791 R6 2.69763 -0.00004 0.00000 -0.00003 -0.00003 2.69761 R7 2.63365 -0.00001 0.00000 -0.00002 -0.00001 2.63364 R8 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R9 2.63370 -0.00000 0.00000 -0.00001 -0.00001 2.63370 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62780 0.00000 0.00000 0.00000 0.00000 2.62781 R12 2.05509 -0.00000 0.00000 -0.00000 -0.00000 2.05508 R13 2.69772 -0.00001 0.00000 -0.00001 -0.00001 2.69771 R14 2.84465 -0.00000 0.00000 0.00001 0.00001 2.84466 R15 2.46948 0.00003 0.00000 0.00005 0.00004 2.46952 R16 4.05959 -0.00002 0.00000 -0.00042 -0.00041 4.05917 R17 4.27543 -0.00003 0.00000 -0.00074 -0.00074 4.27468 R18 4.38463 -0.00002 0.00000 -0.00163 -0.00166 4.38297 R19 4.43705 -0.00001 0.00000 0.00017 0.00018 4.43723 R20 2.06924 -0.00000 0.00000 -0.00001 -0.00001 2.06924 R21 2.06689 0.00000 0.00000 -0.00001 -0.00001 2.06688 R22 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R23 4.70523 0.00002 0.00000 0.01159 0.01159 4.71682 R24 2.82574 0.00002 0.00000 0.00002 0.00001 2.82575 R25 2.02613 0.00001 0.00000 0.00001 0.00000 2.02614 R26 2.02644 -0.00000 0.00000 -0.00004 -0.00004 2.02640 R27 4.76655 0.00001 0.00000 -0.00006 -0.00006 4.76648 R28 2.88585 -0.00000 0.00000 0.00001 0.00001 2.88587 R29 2.06785 0.00000 0.00000 0.00002 0.00002 2.06787 R30 2.06336 0.00000 0.00000 0.00002 0.00002 2.06337 R31 2.06737 0.00000 0.00000 0.00000 0.00000 2.06738 R32 2.06348 -0.00000 0.00000 -0.00003 -0.00003 2.06345 R33 2.06496 0.00000 0.00000 0.00001 0.00001 2.06497 A1 1.93609 -0.00000 0.00000 0.00005 0.00005 1.93613 A2 1.95250 0.00003 0.00000 0.00015 0.00014 1.95265 A3 1.93757 -0.00001 0.00000 -0.00006 -0.00006 1.93751 A4 1.85070 -0.00001 0.00000 -0.00011 -0.00011 1.85059 A5 1.89960 0.00000 0.00000 -0.00010 -0.00010 1.89951 A6 1.88423 -0.00001 0.00000 0.00007 0.00007 1.88430 A7 2.11644 -0.00000 0.00000 -0.00004 -0.00004 2.11640 A8 2.07039 0.00000 0.00000 0.00002 0.00003 2.07042 A9 2.09620 0.00000 0.00000 0.00002 0.00001 2.09622 A10 2.12169 -0.00000 0.00000 -0.00001 -0.00001 2.12168 A11 2.07577 0.00000 0.00000 0.00001 0.00001 2.07577 A12 2.08573 0.00000 0.00000 0.00001 0.00001 2.08573 A13 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A15 2.10497 0.00000 0.00000 0.00000 -0.00000 2.10497 A16 2.12177 -0.00000 0.00000 0.00002 0.00002 2.12179 A17 2.08566 0.00000 0.00000 -0.00000 -0.00000 2.08565 A18 2.07576 0.00000 0.00000 -0.00001 -0.00001 2.07574 A19 2.09613 -0.00000 0.00000 -0.00002 -0.00002 2.09611 A20 2.11635 -0.00000 0.00000 -0.00007 -0.00007 2.11628 A21 2.07057 0.00000 0.00000 0.00009 0.00009 2.07066 A22 2.05730 0.00001 0.00000 0.00000 0.00001 2.05731 A23 2.11315 -0.00000 0.00000 -0.00019 -0.00020 2.11294 A24 2.11237 -0.00000 0.00000 0.00018 0.00019 2.11256 A25 2.08531 0.00003 0.00000 -0.00021 -0.00022 2.08509 A26 1.77840 0.00003 0.00000 -0.00239 -0.00240 1.77600 A27 1.83314 0.00004 0.00000 0.00213 0.00213 1.83528 A28 0.98178 0.00000 0.00000 0.00013 0.00013 0.98191 A29 1.34184 0.00000 0.00000 0.00003 0.00004 1.34188 A30 1.18285 0.00001 0.00000 0.00038 0.00037 1.18322 A31 0.80796 0.00001 0.00000 0.00014 0.00014 0.80810 A32 1.95267 -0.00000 0.00000 0.00006 0.00006 1.95273 A33 1.93562 0.00000 0.00000 -0.00004 -0.00004 1.93558 A34 1.93767 -0.00000 0.00000 -0.00002 -0.00002 1.93765 A35 1.85149 -0.00000 0.00000 0.00009 0.00009 1.85158 A36 1.88220 0.00000 0.00000 -0.00011 -0.00011 1.88210 A37 1.90106 0.00000 0.00000 0.00002 0.00002 1.90108 A38 2.16821 -0.00002 0.00000 -0.00082 -0.00085 2.16736 A39 1.61495 0.00000 0.00000 0.00026 0.00026 1.61521 A40 2.91589 -0.00000 0.00000 -0.00028 -0.00027 2.91562 A41 2.12477 -0.00002 0.00000 0.00009 0.00012 2.12489 A42 2.09962 0.00000 0.00000 -0.00016 -0.00016 2.09945 A43 1.75121 -0.00000 0.00000 -0.00001 -0.00002 1.75120 A44 2.05400 0.00002 0.00000 0.00005 0.00003 2.05403 A45 1.51605 0.00000 0.00000 0.00025 0.00026 1.51631 A46 1.53134 -0.00001 0.00000 -0.00011 -0.00011 1.53123 A47 1.98841 0.00001 0.00000 0.00021 0.00021 1.98862 A48 1.84942 -0.00002 0.00000 -0.00008 -0.00008 1.84934 A49 1.89956 0.00000 0.00000 -0.00004 -0.00004 1.89952 A50 1.92022 0.00000 0.00000 -0.00010 -0.00011 1.92012 A51 1.92712 -0.00001 0.00000 -0.00004 -0.00004 1.92709 A52 1.87435 0.00001 0.00000 0.00004 0.00004 1.87438 A53 1.93462 -0.00000 0.00000 -0.00007 -0.00007 1.93456 A54 1.92977 -0.00000 0.00000 0.00002 0.00002 1.92978 A55 1.92830 0.00000 0.00000 0.00007 0.00007 1.92836 A56 1.89008 0.00000 0.00000 0.00006 0.00006 1.89015 A57 1.88272 -0.00000 0.00000 -0.00007 -0.00007 1.88266 A58 1.89703 -0.00000 0.00000 -0.00002 -0.00002 1.89701 A59 1.73684 0.00002 0.00000 0.00053 0.00053 1.73737 A60 1.29390 -0.00000 0.00000 -0.00269 -0.00269 1.29122 A61 2.41099 -0.00000 0.00000 -0.00579 -0.00584 2.40515 A62 3.12025 0.00003 0.00000 -0.00236 -0.00237 3.11788 A63 3.29554 -0.00004 0.00000 -0.00568 -0.00570 3.28985 D1 2.19466 -0.00001 0.00000 -0.00225 -0.00225 2.19242 D2 -0.92823 -0.00001 0.00000 -0.00205 -0.00205 -0.93028 D3 -2.02591 -0.00000 0.00000 -0.00226 -0.00226 -2.02817 D4 1.13439 -0.00000 0.00000 -0.00206 -0.00206 1.13232 D5 0.08019 0.00000 0.00000 -0.00211 -0.00211 0.07808 D6 -3.04270 0.00000 0.00000 -0.00191 -0.00191 -3.04461 D7 -0.66713 -0.00001 0.00000 0.00724 0.00724 -0.65990 D8 1.44571 0.00000 0.00000 0.00731 0.00731 1.45301 D9 -2.80398 -0.00001 0.00000 0.00717 0.00717 -2.79681 D10 -3.12233 -0.00000 0.00000 0.00018 0.00018 -3.12216 D11 0.01650 0.00000 0.00000 0.00021 0.00021 0.01671 D12 0.00029 -0.00000 0.00000 -0.00002 -0.00002 0.00026 D13 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D14 3.11879 0.00000 0.00000 -0.00016 -0.00016 3.11863 D15 0.00606 -0.00000 0.00000 -0.00012 -0.00012 0.00595 D16 -0.00433 0.00000 0.00000 0.00004 0.00004 -0.00429 D17 -3.11705 0.00000 0.00000 0.00008 0.00008 -3.11697 D18 0.00522 0.00000 0.00000 0.00001 0.00001 0.00523 D19 -3.13980 0.00000 0.00000 0.00002 0.00002 -3.13978 D20 -3.13359 -0.00000 0.00000 -0.00002 -0.00002 -3.13362 D21 0.00457 -0.00000 0.00000 -0.00001 -0.00001 0.00456 D22 -0.00669 -0.00000 0.00000 -0.00001 -0.00001 -0.00670 D23 3.13345 0.00000 0.00000 -0.00002 -0.00002 3.13342 D24 3.13834 -0.00000 0.00000 -0.00003 -0.00003 3.13831 D25 -0.00471 0.00000 0.00000 -0.00004 -0.00004 -0.00475 D26 0.00261 0.00000 0.00000 0.00003 0.00003 0.00264 D27 3.12675 0.00000 0.00000 -0.00014 -0.00014 3.12661 D28 -3.13753 -0.00000 0.00000 0.00004 0.00004 -3.13749 D29 -0.01339 -0.00000 0.00000 -0.00013 -0.00013 -0.01352 D30 0.00291 -0.00000 0.00000 -0.00004 -0.00004 0.00287 D31 3.11565 -0.00000 0.00000 -0.00009 -0.00009 3.11556 D32 -3.12168 -0.00000 0.00000 0.00013 0.00013 -3.12155 D33 -0.00894 0.00000 0.00000 0.00008 0.00008 -0.00886 D34 1.98429 0.00001 0.00000 -0.00084 -0.00084 1.98345 D35 -2.23548 0.00001 0.00000 -0.00072 -0.00072 -2.23620 D36 -0.11942 0.00001 0.00000 -0.00073 -0.00073 -0.12015 D37 -1.17451 0.00001 0.00000 -0.00101 -0.00101 -1.17552 D38 0.88890 0.00001 0.00000 -0.00088 -0.00088 0.88802 D39 3.00497 0.00001 0.00000 -0.00090 -0.00090 3.00407 D40 -1.59748 0.00000 0.00000 -0.00318 -0.00317 -1.60064 D41 -1.20239 0.00001 0.00000 -0.00508 -0.00508 -1.20747 D42 -2.03278 -0.00001 0.00000 -0.00490 -0.00488 -2.03767 D43 1.57390 -0.00000 0.00000 -0.00313 -0.00312 1.57078 D44 1.96898 0.00001 0.00000 -0.00503 -0.00504 1.96395 D45 1.13859 -0.00001 0.00000 -0.00485 -0.00484 1.13375 D46 3.08081 -0.00002 0.00000 -0.00612 -0.00614 3.07467 D47 0.03880 -0.00001 0.00000 -0.00482 -0.00483 0.03397 D48 -0.21620 0.00001 0.00000 0.00086 0.00086 -0.21534 D49 3.02498 0.00002 0.00000 0.00216 0.00217 3.02715 D50 0.30149 -0.00001 0.00000 -0.00120 -0.00120 0.30029 D51 -0.04536 -0.00002 0.00000 -0.00159 -0.00157 -0.04693 D52 0.78960 -0.00001 0.00000 -0.00142 -0.00142 0.78819 D53 1.10605 -0.00002 0.00000 0.00488 0.00488 1.11093 D54 -2.18949 0.00002 0.00000 0.01056 0.01058 -2.17891 D55 2.84291 0.00001 0.00000 0.01006 0.01009 2.85300 D56 -0.26690 0.00001 0.00000 -0.00828 -0.00829 -0.27519 D57 -0.67523 0.00001 0.00000 -0.01988 -0.01987 -0.69510 D58 -1.71988 -0.00001 0.00000 -0.00162 -0.00162 -1.72150 D59 0.39368 -0.00001 0.00000 -0.00168 -0.00168 0.39200 D60 2.40463 -0.00001 0.00000 -0.00170 -0.00169 2.40294 D61 -0.21915 -0.00002 0.00000 -0.00226 -0.00227 -0.22142 D62 1.89441 -0.00002 0.00000 -0.00232 -0.00233 1.89208 D63 -2.37782 -0.00002 0.00000 -0.00233 -0.00235 -2.38017 D64 3.03007 -0.00002 0.00000 -0.00212 -0.00212 3.02795 D65 -1.13956 -0.00002 0.00000 -0.00217 -0.00218 -1.14174 D66 0.87139 -0.00002 0.00000 -0.00219 -0.00219 0.86920 D67 1.39909 -0.00002 0.00000 -0.00194 -0.00194 1.39715 D68 -2.77053 -0.00002 0.00000 -0.00200 -0.00200 -2.77253 D69 -0.75958 -0.00001 0.00000 -0.00202 -0.00202 -0.76160 D70 -1.14475 -0.00001 0.00000 0.01187 0.01185 -1.13290 D71 1.89192 -0.00000 0.00000 0.01172 0.01169 1.90360 D72 -2.89391 -0.00001 0.00000 0.01172 0.01170 -2.88221 D73 3.11821 -0.00001 0.00000 0.00007 0.00007 3.11828 D74 -1.06871 -0.00001 0.00000 0.00012 0.00012 -1.06859 D75 1.03212 -0.00001 0.00000 0.00016 0.00016 1.03227 D76 1.04456 0.00000 0.00000 0.00011 0.00011 1.04467 D77 3.14083 0.00001 0.00000 0.00016 0.00016 3.14098 D78 -1.04153 0.00001 0.00000 0.00019 0.00019 -1.04134 D79 -1.02130 -0.00000 0.00000 0.00015 0.00015 -1.02115 D80 1.07497 -0.00000 0.00000 0.00020 0.00020 1.07517 D81 -3.10739 -0.00000 0.00000 0.00024 0.00024 -3.10715 D82 -0.37787 0.00001 0.00000 0.00155 0.00154 -0.37633 D83 1.77915 0.00002 0.00000 0.00169 0.00169 1.78084 D84 -2.40595 0.00001 0.00000 0.00161 0.00161 -2.40434 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.018449 0.001800 NO RMS Displacement 0.005604 0.001200 NO Predicted change in Energy=-4.192701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042051 0.086935 -0.006734 2 6 0 -0.011975 0.032761 1.497271 3 6 0 1.188954 -0.060940 2.192135 4 6 0 1.222922 -0.134542 3.583438 5 6 0 0.019318 -0.119399 4.285924 6 6 0 -1.204217 -0.025102 3.631882 7 6 0 -1.250135 0.055903 2.207354 8 8 0 -2.390656 0.115990 1.572241 9 6 0 -2.500870 -0.028576 4.396537 10 1 0 -3.022476 0.931141 4.319834 11 1 0 -3.187833 -0.779728 3.996367 12 1 0 -2.330245 -0.233231 5.457092 13 1 0 0.031993 -0.183982 5.371435 14 1 0 2.168485 -0.205541 4.109663 15 1 0 2.120873 -0.079387 1.631928 16 1 0 -0.691742 -0.693861 -0.413041 17 1 0 -0.445339 1.036527 -0.372731 18 1 0 0.961283 -0.036380 -0.423639 19 6 0 -3.272912 2.031358 1.163605 20 6 0 -4.399675 1.422189 0.392043 21 6 0 -4.203165 1.455308 -1.122033 22 1 0 -5.043358 0.977098 -1.634136 23 1 0 -4.126939 2.485271 -1.476545 24 1 0 -3.292049 0.920533 -1.401228 25 1 0 -4.475504 0.386589 0.737303 26 1 0 -5.328278 1.926658 0.666693 27 1 0 -2.334060 2.264949 0.701466 28 1 0 -3.350342 2.156929 2.225733 29 35 0 -3.838102 4.478769 0.933793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505280 0.000000 3 C 2.524334 1.390628 0.000000 4 C 3.812944 2.430032 1.393662 0.000000 5 C 4.298052 2.792977 2.399045 1.393693 0.000000 6 C 3.821349 2.445680 2.793102 2.430088 1.390575 7 C 2.522423 1.427513 2.441933 2.836527 2.441862 8 O 2.830186 2.381317 3.637194 4.143142 3.636957 9 C 5.044594 3.821532 4.298283 3.813002 2.524248 10 H 5.321165 4.223395 4.821562 4.438621 3.218274 11 H 5.164481 4.122099 4.788338 4.476778 3.287202 12 H 5.932262 4.596228 4.803581 4.018123 2.627744 13 H 5.385497 3.880471 3.385505 2.148880 1.087504 14 H 4.681531 3.411127 2.158079 1.084455 2.158103 15 H 2.718661 2.140036 1.087496 2.148895 3.385533 16 H 1.093995 2.153916 3.274836 4.466612 4.787054 17 H 1.094678 2.166162 3.233247 4.450367 4.822358 18 H 1.093479 2.154508 2.625778 4.016809 4.803559 19 C 3.948282 3.839196 5.034265 5.546101 5.021295 20 C 4.575020 4.733280 6.055805 6.649963 6.088210 21 C 4.520089 5.143002 6.508277 7.356052 7.039536 22 H 5.334219 6.001024 7.386445 8.229525 7.866390 23 H 4.959704 5.638378 6.942702 7.815872 7.561864 24 H 3.633453 4.466353 5.827086 6.807719 6.662605 25 H 4.505429 4.541567 5.865399 6.390941 5.749101 26 H 5.637577 5.704365 6.982251 7.461512 6.773622 27 H 3.240153 3.317837 4.476994 5.168698 4.906306 28 H 4.495950 4.023361 5.052254 5.292348 4.558581 29 Br 5.880713 5.892685 6.889388 7.342834 6.874563 6 7 8 9 10 6 C 0.000000 7 C 1.427567 0.000000 8 O 2.381106 1.306816 0.000000 9 C 1.505330 2.522696 2.830140 0.000000 10 H 2.166505 2.893061 2.934780 1.094994 0.000000 11 H 2.153380 2.766500 2.704476 1.093748 1.749013 12 H 2.154681 3.436718 3.900983 1.093514 1.768700 13 H 2.139977 3.422397 4.515871 2.718451 3.417476 14 H 3.411151 3.920981 5.227587 4.681505 5.318109 15 H 3.880591 3.422443 4.516153 5.385736 5.890674 16 H 4.131740 2.782162 2.735601 5.181466 5.520241 17 H 4.211873 2.875093 2.900786 5.301468 5.354709 18 H 4.597474 3.438170 3.904132 5.934700 6.269527 19 C 3.821115 3.013878 2.148021 3.910399 3.351862 20 C 4.775161 3.883516 2.671176 4.663277 4.191104 21 C 5.812488 4.665141 3.512560 5.962746 5.593094 22 H 6.593508 5.476695 4.249610 6.621528 6.287753 23 H 6.398461 5.267726 4.233587 6.592163 6.101898 24 H 5.530413 4.235430 3.209566 5.927972 5.727419 25 H 4.387414 3.559973 2.262065 4.178700 3.904146 26 H 5.441470 4.743902 3.567654 5.072367 4.433195 27 H 3.886929 2.884870 2.319370 4.352198 3.917339 28 H 3.368140 2.970777 2.348080 3.195375 2.448533 29 Br 5.873831 5.280272 4.640749 5.839087 4.971537 11 12 13 14 15 11 H 0.000000 12 H 1.779841 0.000000 13 H 3.551480 2.364304 0.000000 14 H 5.388197 4.696265 2.481356 0.000000 15 H 5.853496 5.870946 4.284655 2.481402 0.000000 16 H 5.067616 6.111901 5.851831 5.373473 3.531329 17 H 5.468919 6.257155 5.891768 5.335416 3.442291 18 H 6.107715 6.742099 5.870966 4.694335 2.360478 19 C 3.991740 4.944796 5.791024 6.579648 5.810980 20 C 4.394105 5.716439 6.856662 7.720811 6.805115 21 C 5.676646 7.045841 7.923949 8.409934 7.066333 22 H 6.183201 7.688393 8.728420 9.295189 7.944151 23 H 6.441654 7.661179 8.444907 8.836207 7.434731 24 H 5.660016 7.020882 7.624839 7.839349 6.284871 25 H 3.693223 5.221371 6.489858 7.474358 6.673057 26 H 4.795077 6.049896 7.437869 8.520667 7.774686 27 H 4.566767 5.371861 5.779626 6.163768 5.119385 28 H 3.433003 4.146702 5.178368 6.291892 5.940363 29 Br 6.119967 6.703492 7.510762 8.252757 7.534823 16 17 18 19 20 16 H 0.000000 17 H 1.748308 0.000000 18 H 1.779012 1.769832 0.000000 19 C 4.071249 3.368261 4.972252 0.000000 20 C 4.344490 4.046033 5.615392 1.495322 0.000000 21 C 4.177522 3.854619 5.420739 2.534038 1.527134 22 H 4.818686 4.768275 6.208715 3.474665 2.172057 23 H 4.799844 4.107486 5.775581 2.811723 2.167059 24 H 3.216267 3.029029 4.467906 2.795115 2.166637 25 H 4.099698 4.230464 5.575423 2.081641 1.094268 26 H 5.434189 5.071077 6.678391 2.117171 1.091891 27 H 3.562849 2.496034 4.173878 1.072185 2.252277 28 H 4.707259 4.055411 5.515422 1.072324 2.236819 29 Br 6.202390 5.006683 6.727799 2.522315 3.154606 21 22 23 24 25 21 C 0.000000 22 H 1.094010 0.000000 23 H 1.091931 1.771792 0.000000 24 H 1.092734 1.767634 1.775140 0.000000 25 H 2.161819 2.508960 3.070356 2.501795 0.000000 26 H 2.165085 2.505326 2.519669 3.071614 1.761824 27 H 2.733903 3.801827 2.829609 2.673297 2.848738 28 H 3.525212 4.376858 3.797073 3.832351 2.572065 29 Br 3.674372 4.506506 3.141208 4.290867 4.146182 26 27 28 29 26 H 0.000000 27 H 3.013468 0.000000 28 H 2.529004 1.835180 0.000000 29 Br 2.967362 2.686469 2.701473 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 -1.722659 2.416233 -0.784431 2 6 0 -2.370288 1.075247 -0.564879 3 6 0 -3.497446 0.691897 -1.283491 4 6 0 -4.115611 -0.538639 -1.069135 5 6 0 -3.587964 -1.395939 -0.105286 6 6 0 -2.461593 -1.053915 0.634989 7 6 0 -1.817702 0.201900 0.419859 8 8 0 -0.775485 0.554352 1.125074 9 6 0 -1.908895 -1.977158 1.687685 10 1 0 -0.920970 -2.362480 1.414659 11 1 0 -1.777205 -1.451344 2.637665 12 1 0 -2.570611 -2.833398 1.845032 13 1 0 -4.065703 -2.355762 0.076842 14 1 0 -4.993080 -0.822546 -1.639651 15 1 0 -3.903860 1.373026 -2.027492 16 1 0 -1.632106 2.965427 0.157382 17 1 0 -0.705263 2.318593 -1.176465 18 1 0 -2.299758 3.019409 -1.490711 19 6 0 1.192110 0.045697 0.429493 20 6 0 1.851483 0.777470 1.554537 21 6 0 2.339965 2.175698 1.182402 22 1 0 2.791388 2.672958 2.046003 23 1 0 3.087443 2.122183 0.388220 24 1 0 1.506598 2.792869 0.837920 25 1 0 1.103789 0.841592 2.350945 26 1 0 2.678830 0.172784 1.931466 27 1 0 0.903461 0.543698 -0.475083 28 1 0 0.904595 -0.980688 0.546745 29 35 0 3.219655 -0.770345 -0.829558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8367391 0.2452502 0.2318608 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 1035.5560975760 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001056 -0.000144 -0.000305 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38705554 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0017 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 -0.000021017 0.000002892 0.000023643 2 6 -0.000028447 0.000002823 -0.000002708 3 6 0.000006825 -0.000010407 0.000006875 4 6 -0.000001609 0.000006498 -0.000005217 5 6 0.000000183 -0.000022877 0.000001137 6 6 -0.000004507 0.000011315 -0.000006065 7 6 0.000063587 -0.000064522 -0.000025771 8 8 -0.000057115 0.000114655 0.000052702 9 6 0.000001587 0.000003889 0.000001694 10 1 -0.000004350 -0.000005112 -0.000009389 11 1 0.000003091 -0.000007351 0.000007326 12 1 0.000001695 0.000010189 0.000001223 13 1 0.000000155 0.000002507 -0.000000602 14 1 0.000000339 0.000001584 0.000000279 15 1 -0.000000745 0.000000971 0.000000175 16 1 -0.000001243 0.000001281 -0.000000583 17 1 0.000035205 -0.000004615 -0.000003735 18 1 0.000001128 -0.000001091 0.000001151 19 6 0.000034691 -0.000054449 0.000053390 20 6 -0.000054385 0.000022290 -0.000016561 21 6 -0.000017504 0.000023587 0.000001331 22 1 0.000001875 -0.000007113 0.000001491 23 1 -0.000000113 -0.000002407 0.000000831 24 1 0.000002522 0.000000300 -0.000002309 25 1 0.000084101 -0.000030102 -0.000038549 26 1 0.000000662 -0.000011078 0.000021987 27 1 -0.000028100 -0.000011991 -0.000045901 28 1 -0.000020363 0.000017592 -0.000008970 29 35 0.000001853 0.000010741 -0.000008872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114655 RMS 0.000025897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036792 RMS 0.000010229 Search for a saddle point. Step number 39 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 8 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01032 0.00022 0.00079 0.00135 0.00351 Eigenvalues --- 0.00688 0.00780 0.01497 0.01565 0.01698 Eigenvalues --- 0.01788 0.02011 0.02160 0.02167 0.02174 Eigenvalues --- 0.02243 0.02334 0.02697 0.03251 0.03559 Eigenvalues --- 0.03983 0.04661 0.04950 0.05273 0.05547 Eigenvalues --- 0.05604 0.06586 0.06826 0.07066 0.07102 Eigenvalues --- 0.07504 0.08358 0.09148 0.11380 0.11590 Eigenvalues --- 0.12372 0.13125 0.14527 0.15937 0.15995 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16242 0.18307 0.21457 Eigenvalues --- 0.22093 0.23561 0.24781 0.24941 0.28625 Eigenvalues --- 0.29660 0.30165 0.31176 0.31596 0.31707 Eigenvalues --- 0.32240 0.32776 0.34285 0.34290 0.34319 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37145 Eigenvalues --- 0.39630 0.43769 0.44975 0.46619 0.46766 Eigenvalues --- 0.59595 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53322 -0.43527 0.25919 0.24847 0.24474 D71 D70 D66 D64 D65 1 0.22291 -0.18892 -0.17830 -0.17457 -0.16385 RFO step: Lambda0=3.772420108D-09 Lambda=-7.21826120D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00474069 RMS(Int)= 0.00001611 Iteration 2 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84457 -0.00002 0.00000 -0.00002 -0.00001 2.84456 R2 2.06735 -0.00000 0.00000 0.00003 0.00003 2.06738 R3 2.06864 0.00000 0.00000 -0.00002 -0.00002 2.06863 R4 2.06638 0.00000 0.00000 0.00001 0.00001 2.06638 R5 2.62791 0.00001 0.00000 0.00002 0.00002 2.62792 R6 2.69761 -0.00003 0.00000 -0.00003 -0.00002 2.69758 R7 2.63364 -0.00001 0.00000 -0.00001 -0.00001 2.63363 R8 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R9 2.63370 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R12 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 R13 2.69771 -0.00000 0.00000 -0.00001 -0.00001 2.69770 R14 2.84466 -0.00000 0.00000 0.00001 0.00001 2.84467 R15 2.46952 0.00002 0.00000 0.00005 0.00004 2.46957 R16 4.05917 -0.00001 0.00000 -0.00047 -0.00047 4.05870 R17 4.27468 -0.00003 0.00000 -0.00150 -0.00150 4.27319 R18 4.38297 -0.00000 0.00000 -0.00143 -0.00144 4.38153 R19 4.43723 -0.00001 0.00000 0.00005 0.00006 4.43729 R20 2.06924 -0.00000 0.00000 -0.00002 -0.00002 2.06922 R21 2.06688 0.00000 0.00000 0.00000 0.00000 2.06689 R22 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06644 R23 4.71682 0.00002 0.00000 0.00969 0.00969 4.72651 R24 2.82575 0.00002 0.00000 0.00002 0.00002 2.82577 R25 2.02614 0.00001 0.00000 0.00001 0.00000 2.02614 R26 2.02640 0.00000 0.00000 -0.00004 -0.00003 2.02637 R27 4.76648 0.00001 0.00000 0.00004 0.00004 4.76653 R28 2.88587 -0.00000 0.00000 0.00001 0.00001 2.88588 R29 2.06787 -0.00000 0.00000 0.00002 0.00002 2.06789 R30 2.06337 -0.00000 0.00000 0.00001 0.00001 2.06339 R31 2.06738 0.00000 0.00000 0.00001 0.00001 2.06738 R32 2.06345 -0.00000 0.00000 -0.00003 -0.00003 2.06342 R33 2.06497 0.00000 0.00000 0.00002 0.00002 2.06499 A1 1.93613 -0.00000 0.00000 0.00006 0.00006 1.93619 A2 1.95265 0.00003 0.00000 0.00011 0.00011 1.95276 A3 1.93751 -0.00001 0.00000 -0.00006 -0.00006 1.93745 A4 1.85059 -0.00001 0.00000 -0.00008 -0.00008 1.85050 A5 1.89951 0.00000 0.00000 -0.00009 -0.00009 1.89942 A6 1.88430 -0.00000 0.00000 0.00006 0.00006 1.88435 A7 2.11640 -0.00000 0.00000 -0.00004 -0.00004 2.11636 A8 2.07042 0.00000 0.00000 0.00003 0.00003 2.07045 A9 2.09622 0.00000 0.00000 0.00001 0.00000 2.09622 A10 2.12168 -0.00000 0.00000 -0.00001 -0.00001 2.12167 A11 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A12 2.08573 0.00000 0.00000 0.00001 0.00001 2.08574 A13 2.07324 -0.00000 0.00000 -0.00000 0.00000 2.07324 A14 2.10497 0.00000 0.00000 0.00000 0.00000 2.10497 A15 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10496 A16 2.12179 -0.00000 0.00000 0.00001 0.00001 2.12180 A17 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A18 2.07574 0.00000 0.00000 -0.00001 -0.00001 2.07573 A19 2.09611 -0.00000 0.00000 -0.00002 -0.00002 2.09609 A20 2.11628 -0.00000 0.00000 -0.00006 -0.00006 2.11622 A21 2.07066 0.00000 0.00000 0.00008 0.00008 2.07074 A22 2.05731 0.00001 0.00000 0.00001 0.00001 2.05733 A23 2.11294 -0.00000 0.00000 -0.00017 -0.00017 2.11277 A24 2.11256 -0.00000 0.00000 0.00015 0.00016 2.11272 A25 2.08509 0.00004 0.00000 0.00001 0.00001 2.08510 A26 1.77600 0.00003 0.00000 -0.00178 -0.00179 1.77421 A27 1.83528 0.00004 0.00000 0.00190 0.00191 1.83719 A28 0.98191 0.00000 0.00000 0.00021 0.00021 0.98212 A29 1.34188 0.00000 0.00000 -0.00001 -0.00001 1.34188 A30 1.18322 0.00001 0.00000 0.00060 0.00060 1.18382 A31 0.80810 0.00001 0.00000 0.00014 0.00013 0.80823 A32 1.95273 -0.00000 0.00000 0.00005 0.00005 1.95278 A33 1.93558 0.00000 0.00000 -0.00001 -0.00001 1.93557 A34 1.93765 -0.00000 0.00000 -0.00002 -0.00002 1.93763 A35 1.85158 -0.00000 0.00000 0.00006 0.00006 1.85164 A36 1.88210 0.00000 0.00000 -0.00007 -0.00007 1.88203 A37 1.90108 -0.00000 0.00000 -0.00000 -0.00000 1.90108 A38 2.16736 -0.00001 0.00000 -0.00051 -0.00053 2.16683 A39 1.61521 0.00000 0.00000 0.00023 0.00023 1.61544 A40 2.91562 0.00000 0.00000 -0.00019 -0.00019 2.91543 A41 2.12489 -0.00001 0.00000 0.00007 0.00009 2.12498 A42 2.09945 0.00000 0.00000 -0.00012 -0.00013 2.09932 A43 1.75120 -0.00000 0.00000 -0.00005 -0.00006 1.75114 A44 2.05403 0.00001 0.00000 0.00005 0.00004 2.05406 A45 1.51631 0.00000 0.00000 0.00028 0.00029 1.51660 A46 1.53123 -0.00000 0.00000 -0.00017 -0.00017 1.53106 A47 1.98862 0.00001 0.00000 0.00022 0.00022 1.98884 A48 1.84934 -0.00002 0.00000 -0.00015 -0.00015 1.84919 A49 1.89952 0.00000 0.00000 -0.00002 -0.00002 1.89950 A50 1.92012 0.00000 0.00000 -0.00013 -0.00013 1.91999 A51 1.92709 -0.00001 0.00000 -0.00001 -0.00001 1.92708 A52 1.87438 0.00001 0.00000 0.00008 0.00008 1.87446 A53 1.93456 -0.00000 0.00000 -0.00007 -0.00007 1.93449 A54 1.92978 -0.00000 0.00000 0.00002 0.00002 1.92981 A55 1.92836 0.00000 0.00000 0.00007 0.00007 1.92843 A56 1.89015 0.00000 0.00000 0.00008 0.00008 1.89023 A57 1.88266 -0.00000 0.00000 -0.00008 -0.00008 1.88258 A58 1.89701 -0.00000 0.00000 -0.00003 -0.00003 1.89699 A59 1.73737 0.00002 0.00000 0.00087 0.00087 1.73824 A60 1.29122 -0.00001 0.00000 -0.00233 -0.00233 1.28889 A61 2.40515 -0.00001 0.00000 -0.00495 -0.00498 2.40017 A62 3.11788 0.00003 0.00000 -0.00179 -0.00179 3.11609 A63 3.28985 -0.00003 0.00000 -0.00516 -0.00516 3.28468 D1 2.19242 -0.00001 0.00000 -0.00219 -0.00219 2.19023 D2 -0.93028 -0.00001 0.00000 -0.00200 -0.00200 -0.93228 D3 -2.02817 -0.00001 0.00000 -0.00218 -0.00218 -2.03035 D4 1.13232 -0.00001 0.00000 -0.00199 -0.00200 1.13033 D5 0.07808 0.00000 0.00000 -0.00207 -0.00207 0.07601 D6 -3.04461 0.00000 0.00000 -0.00188 -0.00189 -3.04650 D7 -0.65990 -0.00001 0.00000 0.00603 0.00603 -0.65386 D8 1.45301 -0.00000 0.00000 0.00612 0.00612 1.45913 D9 -2.79681 -0.00001 0.00000 0.00600 0.00600 -2.79081 D10 -3.12216 -0.00000 0.00000 0.00013 0.00013 -3.12203 D11 0.01671 0.00000 0.00000 0.00018 0.00018 0.01689 D12 0.00026 -0.00000 0.00000 -0.00006 -0.00006 0.00020 D13 3.13912 0.00000 0.00000 -0.00001 -0.00001 3.13912 D14 3.11863 0.00000 0.00000 -0.00010 -0.00009 3.11853 D15 0.00595 -0.00000 0.00000 -0.00004 -0.00004 0.00591 D16 -0.00429 0.00000 0.00000 0.00009 0.00009 -0.00420 D17 -3.11697 -0.00000 0.00000 0.00014 0.00014 -3.11683 D18 0.00523 0.00000 0.00000 0.00002 0.00002 0.00525 D19 -3.13978 0.00000 0.00000 0.00004 0.00004 -3.13974 D20 -3.13362 -0.00000 0.00000 -0.00004 -0.00004 -3.13365 D21 0.00456 -0.00000 0.00000 -0.00001 -0.00002 0.00455 D22 -0.00670 -0.00000 0.00000 -0.00001 -0.00001 -0.00671 D23 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D24 3.13831 -0.00000 0.00000 -0.00003 -0.00003 3.13828 D25 -0.00475 0.00000 0.00000 -0.00002 -0.00002 -0.00477 D26 0.00264 0.00000 0.00000 0.00004 0.00004 0.00268 D27 3.12661 0.00000 0.00000 -0.00015 -0.00015 3.12646 D28 -3.13749 -0.00000 0.00000 0.00003 0.00003 -3.13746 D29 -0.01352 -0.00000 0.00000 -0.00016 -0.00016 -0.01368 D30 0.00287 -0.00000 0.00000 -0.00008 -0.00008 0.00279 D31 3.11556 0.00000 0.00000 -0.00014 -0.00014 3.11542 D32 -3.12155 -0.00000 0.00000 0.00011 0.00011 -3.12144 D33 -0.00886 0.00000 0.00000 0.00005 0.00005 -0.00881 D34 1.98345 0.00001 0.00000 0.00008 0.00008 1.98353 D35 -2.23620 0.00001 0.00000 0.00018 0.00018 -2.23603 D36 -0.12015 0.00001 0.00000 0.00015 0.00015 -0.12000 D37 -1.17552 0.00001 0.00000 -0.00011 -0.00011 -1.17563 D38 0.88802 0.00001 0.00000 -0.00001 -0.00001 0.88800 D39 3.00407 0.00001 0.00000 -0.00004 -0.00004 3.00403 D40 -1.60064 0.00000 0.00000 -0.00268 -0.00267 -1.60331 D41 -1.20747 0.00001 0.00000 -0.00421 -0.00422 -1.21169 D42 -2.03767 -0.00000 0.00000 -0.00410 -0.00409 -2.04176 D43 1.57078 -0.00000 0.00000 -0.00262 -0.00261 1.56816 D44 1.96395 0.00001 0.00000 -0.00415 -0.00416 1.95979 D45 1.13375 -0.00001 0.00000 -0.00404 -0.00403 1.12972 D46 3.07467 -0.00001 0.00000 -0.00500 -0.00501 3.06966 D47 0.03397 -0.00001 0.00000 -0.00431 -0.00431 0.02966 D48 -0.21534 0.00001 0.00000 0.00121 0.00121 -0.21413 D49 3.02715 0.00001 0.00000 0.00190 0.00191 3.02906 D50 0.30029 -0.00001 0.00000 -0.00167 -0.00167 0.29862 D51 -0.04693 -0.00002 0.00000 -0.00218 -0.00217 -0.04910 D52 0.78819 -0.00001 0.00000 -0.00199 -0.00199 0.78620 D53 1.11093 -0.00001 0.00000 0.00393 0.00394 1.11487 D54 -2.17891 0.00002 0.00000 0.00909 0.00910 -2.16981 D55 2.85300 0.00001 0.00000 0.00823 0.00825 2.86125 D56 -0.27519 0.00001 0.00000 -0.00678 -0.00679 -0.28198 D57 -0.69510 0.00002 0.00000 -0.01607 -0.01606 -0.71117 D58 -1.72150 -0.00001 0.00000 -0.00226 -0.00226 -1.72376 D59 0.39200 -0.00001 0.00000 -0.00239 -0.00239 0.38961 D60 2.40294 -0.00001 0.00000 -0.00239 -0.00239 2.40055 D61 -0.22142 -0.00001 0.00000 -0.00276 -0.00276 -0.22418 D62 1.89208 -0.00001 0.00000 -0.00289 -0.00289 1.88918 D63 -2.38017 -0.00001 0.00000 -0.00289 -0.00289 -2.38306 D64 3.02795 -0.00002 0.00000 -0.00270 -0.00270 3.02525 D65 -1.14174 -0.00002 0.00000 -0.00283 -0.00283 -1.14456 D66 0.86920 -0.00002 0.00000 -0.00283 -0.00283 0.86637 D67 1.39715 -0.00001 0.00000 -0.00244 -0.00244 1.39472 D68 -2.77253 -0.00002 0.00000 -0.00257 -0.00257 -2.77510 D69 -0.76160 -0.00001 0.00000 -0.00257 -0.00257 -0.76416 D70 -1.13290 -0.00001 0.00000 0.00943 0.00942 -1.12348 D71 1.90360 -0.00000 0.00000 0.00936 0.00934 1.91295 D72 -2.88221 -0.00001 0.00000 0.00932 0.00930 -2.87291 D73 3.11828 -0.00001 0.00000 -0.00006 -0.00006 3.11822 D74 -1.06859 -0.00001 0.00000 0.00001 0.00001 -1.06858 D75 1.03227 -0.00001 0.00000 0.00004 0.00004 1.03231 D76 1.04467 0.00000 0.00000 0.00008 0.00008 1.04475 D77 3.14098 0.00001 0.00000 0.00015 0.00015 3.14114 D78 -1.04134 0.00001 0.00000 0.00018 0.00018 -1.04116 D79 -1.02115 -0.00000 0.00000 0.00007 0.00007 -1.02108 D80 1.07517 -0.00000 0.00000 0.00014 0.00014 1.07531 D81 -3.10715 -0.00000 0.00000 0.00017 0.00017 -3.10698 D82 -0.37633 0.00001 0.00000 0.00214 0.00214 -0.37419 D83 1.78084 0.00001 0.00000 0.00224 0.00224 1.78308 D84 -2.40434 0.00001 0.00000 0.00220 0.00220 -2.40214 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.017259 0.001800 NO RMS Displacement 0.004745 0.001200 NO Predicted change in Energy=-3.588561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044626 0.082490 -0.007305 2 6 0 -0.013232 0.030829 1.496754 3 6 0 1.188315 -0.062111 2.190669 4 6 0 1.223524 -0.133542 3.582046 5 6 0 0.020561 -0.116991 4.285596 6 6 0 -1.203550 -0.023399 3.632529 7 6 0 -1.250728 0.055348 2.207921 8 8 0 -2.391727 0.114593 1.573539 9 6 0 -2.499465 -0.025548 4.398446 10 1 0 -3.021042 0.934102 4.320847 11 1 0 -3.186876 -0.777271 4.000115 12 1 0 -2.327813 -0.228579 5.459145 13 1 0 0.034207 -0.179876 5.371193 14 1 0 2.169544 -0.203938 4.107531 15 1 0 2.119719 -0.081639 1.629643 16 1 0 -0.693199 -0.700160 -0.411873 17 1 0 -0.449940 1.030692 -0.374639 18 1 0 0.958608 -0.039776 -0.424770 19 6 0 -3.276291 2.029024 1.166804 20 6 0 -4.398941 1.419955 0.389175 21 6 0 -4.198427 1.460440 -1.124205 22 1 0 -5.035770 0.981902 -1.640655 23 1 0 -4.124368 2.492180 -1.473924 24 1 0 -3.284953 0.929665 -1.403376 25 1 0 -4.472388 0.382538 0.729493 26 1 0 -5.329893 1.920257 0.663522 27 1 0 -2.335928 2.265317 0.709129 28 1 0 -3.358317 2.151707 2.228907 29 35 0 -3.845101 4.476028 0.941392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505274 0.000000 3 C 2.524310 1.390637 0.000000 4 C 3.812914 2.430026 1.393655 0.000000 5 C 4.298027 2.792961 2.399038 1.393691 0.000000 6 C 3.821349 2.445676 2.793113 2.430096 1.390577 7 C 2.522428 1.427500 2.441931 2.836516 2.441846 8 O 2.830014 2.381208 3.637139 4.143153 3.637035 9 C 5.044655 3.821563 4.298295 3.812980 2.524209 10 H 5.321390 4.223544 4.821700 4.438697 3.218290 11 H 5.164527 4.122118 4.788303 4.476694 3.287115 12 H 5.932266 4.596206 4.803520 4.018024 2.627647 13 H 5.385470 3.880453 3.385494 2.148875 1.087502 14 H 4.681502 3.411126 2.158074 1.084456 2.158100 15 H 2.718626 2.140044 1.087495 2.148893 3.385528 16 H 1.094012 2.153964 3.274206 4.466125 4.787040 17 H 1.094669 2.166230 3.234023 4.450986 4.822482 18 H 1.093482 2.154463 2.625601 4.016659 4.803482 19 C 3.951100 3.840469 5.035261 5.546028 5.020107 20 C 4.572315 4.731896 6.054695 6.649804 6.089031 21 C 4.516666 5.140921 6.505654 7.354395 7.039466 22 H 5.328066 5.997813 7.382969 8.227975 7.867306 23 H 4.960028 5.637785 6.941055 7.813911 7.560442 24 H 3.628559 4.463499 5.823307 6.805234 6.662306 25 H 4.498664 4.538332 5.863131 6.391151 5.751694 26 H 5.635730 5.703604 6.982049 7.462114 6.774744 27 H 3.244700 3.317862 4.475731 5.165063 4.900974 28 H 4.501427 4.027873 5.057106 5.295905 4.560019 29 Br 5.886155 5.895035 6.891349 7.342490 6.871890 6 7 8 9 10 6 C 0.000000 7 C 1.427563 0.000000 8 O 2.381228 1.306840 0.000000 9 C 1.505334 2.522754 2.830432 0.000000 10 H 2.166534 2.893212 2.935189 1.094985 0.000000 11 H 2.153375 2.766565 2.704802 1.093749 1.749047 12 H 2.154667 3.436740 3.901255 1.093512 1.768648 13 H 2.139971 3.422379 4.515976 2.718372 3.417414 14 H 3.411156 3.920971 5.227597 4.681464 5.318160 15 H 3.880601 3.422439 4.516061 5.385748 5.890818 16 H 4.132270 2.782976 2.736911 5.182361 5.521622 17 H 4.211464 2.874400 2.899167 5.300805 5.354202 18 H 4.597485 3.438208 3.904076 5.934802 6.269524 19 C 3.819489 3.013673 2.147774 3.907458 3.348431 20 C 4.776310 3.883456 2.671253 4.666019 4.194365 21 C 5.813569 4.665434 3.514724 5.966095 5.595699 22 H 6.595681 5.476913 4.251379 6.627106 6.292926 23 H 6.398061 5.268011 4.235799 6.592723 6.101173 24 H 5.531809 4.236032 3.213132 5.932163 5.730305 25 H 4.390638 3.559760 2.261273 4.185710 3.912601 26 H 5.442381 4.743695 3.566703 5.074163 4.436138 27 H 3.881594 2.882360 2.318606 4.345787 3.909734 28 H 3.368124 2.972724 2.348113 3.191389 2.443876 29 Br 5.870678 5.279894 4.640477 5.833194 4.964377 11 12 13 14 15 11 H 0.000000 12 H 1.779837 0.000000 13 H 3.551353 2.364158 0.000000 14 H 5.388087 4.696135 2.481348 0.000000 15 H 5.853460 5.870879 4.284648 2.481405 0.000000 16 H 5.068532 6.112545 5.851809 5.372759 3.530278 17 H 5.467908 6.256612 5.891897 5.336277 3.443483 18 H 6.108071 6.742155 5.870888 4.694152 2.360200 19 C 3.988851 4.941717 5.789259 6.579598 5.812577 20 C 4.397248 5.719425 6.858043 7.720634 6.803416 21 C 5.682362 7.049289 7.924393 8.407869 7.062623 22 H 6.191235 7.694508 8.730429 9.293245 7.938954 23 H 6.444634 7.661435 8.443296 8.833744 7.432718 24 H 5.667536 7.025086 7.625135 7.836242 6.279524 25 H 3.700630 5.228984 6.493926 7.474647 6.669453 26 H 4.796043 6.052105 7.439509 8.521441 7.774169 27 H 4.562022 5.364907 5.773330 6.160003 5.119408 28 H 3.427168 4.142721 5.178750 6.295676 5.946077 29 Br 6.114426 6.696685 7.506638 8.252423 7.538243 16 17 18 19 20 16 H 0.000000 17 H 1.748259 0.000000 18 H 1.778971 1.769865 0.000000 19 C 4.075909 3.370605 4.974677 0.000000 20 C 4.343857 4.040983 5.612187 1.495331 0.000000 21 C 4.178784 3.846776 5.416166 2.534234 1.527142 22 H 4.816343 4.757626 6.201190 3.474774 2.172015 23 H 4.805404 4.104363 5.774787 2.811974 2.167071 24 H 3.218167 3.017583 4.461535 2.795441 2.166700 25 H 4.093559 4.221291 5.568338 2.081538 1.094278 26 H 5.433415 5.067845 6.676178 2.117169 1.091898 27 H 3.570611 2.501160 4.177696 1.072187 2.252339 28 H 4.712719 4.061254 5.520909 1.072306 2.236732 29 Br 6.209569 5.012923 6.733090 2.522338 3.154563 21 22 23 24 25 21 C 0.000000 22 H 1.094012 0.000000 23 H 1.091914 1.771833 0.000000 24 H 1.092745 1.767594 1.775118 0.000000 25 H 2.161741 2.508832 3.070302 2.501696 0.000000 26 H 2.165090 2.505245 2.519735 3.071664 1.761887 27 H 2.734564 3.802340 2.831203 2.673442 2.847760 28 H 3.525194 4.376734 3.796540 3.833046 2.572810 29 Br 3.672234 4.504839 3.138056 4.288169 4.146692 26 27 28 29 26 H 0.000000 27 H 3.014130 0.000000 28 H 2.528065 1.835187 0.000000 29 Br 2.968803 2.686781 2.701319 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 -1.727154 2.417432 -0.781369 2 6 0 -2.372291 1.075054 -0.563038 3 6 0 -3.499314 0.690696 -1.281341 4 6 0 -4.115295 -0.541104 -1.068009 5 6 0 -3.585585 -1.398651 -0.105515 6 6 0 -2.459280 -1.055646 0.634409 7 6 0 -1.817643 0.201497 0.420334 8 8 0 -0.775598 0.555107 1.125268 9 6 0 -1.904545 -1.979190 1.685772 10 1 0 -0.916174 -2.362678 1.411815 11 1 0 -1.773249 -1.454240 2.636286 12 1 0 -2.564805 -2.836671 1.842468 13 1 0 -4.061615 -2.359473 0.075808 14 1 0 -4.992664 -0.825808 -1.638281 15 1 0 -3.907326 1.372010 -2.024296 16 1 0 -1.638847 2.966562 0.160714 17 1 0 -0.709082 2.322135 -1.172199 18 1 0 -2.304737 3.019650 -1.488076 19 6 0 1.192027 0.046558 0.430458 20 6 0 1.851472 0.785910 1.550506 21 6 0 2.339728 2.181786 1.169327 22 1 0 2.791104 2.684618 2.029724 23 1 0 3.087113 2.123291 0.375432 24 1 0 1.506273 2.796690 0.820991 25 1 0 1.103753 0.855203 2.346471 26 1 0 2.678926 0.183819 1.931357 27 1 0 0.900820 0.538918 -0.476385 28 1 0 0.907026 -0.979789 0.553859 29 35 0 3.219587 -0.772319 -0.826772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8368449 0.2454215 0.2317556 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 1035.5951913558 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000722 -0.000131 -0.000242 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38705606 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0017 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 -0.000017401 -0.000002270 0.000011484 2 6 -0.000018424 0.000004270 -0.000002003 3 6 0.000005011 -0.000004111 0.000004448 4 6 -0.000000730 0.000005856 -0.000003535 5 6 -0.000000001 -0.000016614 0.000000819 6 6 -0.000003725 0.000004529 -0.000004484 7 6 0.000044682 -0.000072407 -0.000027670 8 8 -0.000042232 0.000099950 0.000068357 9 6 0.000001997 0.000004606 0.000000546 10 1 -0.000003207 -0.000004048 -0.000007486 11 1 0.000001885 -0.000005950 0.000006425 12 1 0.000001281 0.000007618 0.000000853 13 1 0.000000276 0.000001804 -0.000000541 14 1 0.000000237 0.000001172 0.000000173 15 1 -0.000000486 0.000000475 0.000000142 16 1 -0.000003208 0.000002541 0.000000685 17 1 0.000032108 -0.000001818 0.000011992 18 1 0.000000125 -0.000003566 0.000000191 19 6 0.000037004 -0.000064335 0.000028337 20 6 -0.000046173 0.000024947 -0.000013062 21 6 -0.000013509 0.000016831 0.000001013 22 1 0.000001768 -0.000005863 0.000001296 23 1 -0.000000895 -0.000002075 0.000000243 24 1 0.000002443 0.000000714 -0.000001423 25 1 0.000070008 -0.000023280 -0.000030472 26 1 0.000000344 -0.000010452 0.000019015 27 1 -0.000033123 0.000016976 -0.000055438 28 1 -0.000013988 0.000012584 -0.000007063 29 35 -0.000002067 0.000011916 -0.000002842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099950 RMS 0.000023677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038894 RMS 0.000009316 Search for a saddle point. Step number 40 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01030 0.00028 0.00078 0.00135 0.00332 Eigenvalues --- 0.00682 0.00754 0.01496 0.01553 0.01698 Eigenvalues --- 0.01784 0.02010 0.02144 0.02165 0.02174 Eigenvalues --- 0.02217 0.02320 0.02620 0.03249 0.03559 Eigenvalues --- 0.03976 0.04650 0.04949 0.05273 0.05546 Eigenvalues --- 0.05604 0.06582 0.06822 0.07066 0.07102 Eigenvalues --- 0.07499 0.08338 0.09148 0.11380 0.11589 Eigenvalues --- 0.12360 0.13118 0.14508 0.15937 0.15995 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16226 0.18305 0.21456 Eigenvalues --- 0.22093 0.23561 0.24781 0.24941 0.28614 Eigenvalues --- 0.29660 0.30159 0.31176 0.31595 0.31707 Eigenvalues --- 0.32239 0.32777 0.34285 0.34290 0.34318 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37133 Eigenvalues --- 0.39630 0.43768 0.44974 0.46619 0.46766 Eigenvalues --- 0.59591 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53355 -0.43530 0.25750 0.24687 0.24301 D71 D70 D66 D64 D65 1 0.22608 -0.18607 -0.18032 -0.17645 -0.16582 RFO step: Lambda0=2.834788378D-09 Lambda=-5.50762852D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00352977 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84456 -0.00001 0.00000 -0.00002 -0.00002 2.84454 R2 2.06738 -0.00000 0.00000 0.00002 0.00002 2.06740 R3 2.06863 0.00000 0.00000 -0.00002 -0.00001 2.06861 R4 2.06638 0.00000 0.00000 0.00001 0.00001 2.06639 R5 2.62792 0.00000 0.00000 0.00001 0.00001 2.62794 R6 2.69758 -0.00003 0.00000 -0.00003 -0.00003 2.69756 R7 2.63363 -0.00000 0.00000 -0.00001 -0.00001 2.63361 R8 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R9 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62781 0.00000 0.00000 0.00000 0.00000 2.62781 R12 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 R13 2.69770 -0.00000 0.00000 -0.00001 -0.00001 2.69769 R14 2.84467 -0.00000 0.00000 0.00000 0.00000 2.84467 R15 2.46957 0.00001 0.00000 0.00003 0.00003 2.46960 R16 4.05870 -0.00001 0.00000 -0.00039 -0.00039 4.05832 R17 4.27319 -0.00003 0.00000 -0.00190 -0.00190 4.27128 R18 4.38153 0.00001 0.00000 -0.00084 -0.00085 4.38068 R19 4.43729 -0.00001 0.00000 -0.00009 -0.00009 4.43720 R20 2.06922 -0.00000 0.00000 -0.00002 -0.00002 2.06920 R21 2.06689 0.00000 0.00000 0.00001 0.00001 2.06689 R22 2.06644 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R23 4.72651 0.00002 0.00000 0.00731 0.00731 4.73382 R24 2.82577 0.00001 0.00000 0.00001 0.00001 2.82578 R25 2.02614 0.00001 0.00000 0.00002 0.00002 2.02616 R26 2.02637 0.00000 0.00000 -0.00003 -0.00003 2.02633 R27 4.76653 0.00001 0.00000 0.00014 0.00014 4.76667 R28 2.88588 -0.00000 0.00000 0.00002 0.00002 2.88590 R29 2.06789 -0.00000 0.00000 0.00002 0.00002 2.06790 R30 2.06339 -0.00000 0.00000 0.00001 0.00001 2.06340 R31 2.06738 0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06342 -0.00000 0.00000 -0.00003 -0.00003 2.06339 R33 2.06499 0.00000 0.00000 0.00002 0.00002 2.06501 A1 1.93619 -0.00000 0.00000 0.00004 0.00004 1.93623 A2 1.95276 0.00002 0.00000 0.00011 0.00011 1.95288 A3 1.93745 -0.00001 0.00000 -0.00006 -0.00006 1.93739 A4 1.85050 -0.00001 0.00000 -0.00007 -0.00007 1.85044 A5 1.89942 0.00000 0.00000 -0.00006 -0.00006 1.89935 A6 1.88435 -0.00000 0.00000 0.00003 0.00003 1.88438 A7 2.11636 0.00000 0.00000 -0.00004 -0.00004 2.11632 A8 2.07045 -0.00000 0.00000 0.00003 0.00003 2.07048 A9 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A10 2.12167 -0.00000 0.00000 -0.00001 -0.00001 2.12166 A11 2.07577 0.00000 0.00000 0.00000 0.00000 2.07577 A12 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A13 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10497 0.00000 0.00000 0.00000 0.00000 2.10498 A15 2.10496 0.00000 0.00000 -0.00000 -0.00000 2.10496 A16 2.12180 -0.00000 0.00000 0.00001 0.00001 2.12181 A17 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A18 2.07573 0.00000 0.00000 -0.00000 -0.00001 2.07573 A19 2.09609 -0.00000 0.00000 -0.00001 -0.00001 2.09608 A20 2.11622 -0.00000 0.00000 -0.00004 -0.00004 2.11617 A21 2.07074 0.00000 0.00000 0.00005 0.00005 2.07079 A22 2.05733 0.00000 0.00000 0.00001 0.00001 2.05734 A23 2.11277 -0.00000 0.00000 -0.00010 -0.00011 2.11266 A24 2.11272 -0.00000 0.00000 0.00009 0.00010 2.11281 A25 2.08510 0.00004 0.00000 0.00016 0.00015 2.08525 A26 1.77421 0.00003 0.00000 -0.00110 -0.00111 1.77311 A27 1.83719 0.00004 0.00000 0.00148 0.00148 1.83867 A28 0.98212 0.00000 0.00000 0.00025 0.00025 0.98236 A29 1.34188 -0.00000 0.00000 -0.00007 -0.00007 1.34180 A30 1.18382 0.00001 0.00000 0.00072 0.00071 1.18454 A31 0.80823 0.00000 0.00000 0.00010 0.00010 0.80833 A32 1.95278 -0.00000 0.00000 0.00003 0.00003 1.95280 A33 1.93557 0.00000 0.00000 0.00001 0.00001 1.93558 A34 1.93763 -0.00000 0.00000 -0.00002 -0.00002 1.93761 A35 1.85164 -0.00000 0.00000 0.00003 0.00003 1.85167 A36 1.88203 0.00000 0.00000 -0.00003 -0.00003 1.88200 A37 1.90108 -0.00000 0.00000 -0.00002 -0.00002 1.90106 A38 2.16683 -0.00000 0.00000 -0.00040 -0.00041 2.16642 A39 1.61544 0.00000 0.00000 0.00017 0.00017 1.61561 A40 2.91543 0.00000 0.00000 -0.00009 -0.00009 2.91534 A41 2.12498 -0.00001 0.00000 0.00002 0.00003 2.12501 A42 2.09932 0.00000 0.00000 -0.00007 -0.00007 2.09925 A43 1.75114 -0.00000 0.00000 -0.00008 -0.00008 1.75106 A44 2.05406 0.00000 0.00000 0.00005 0.00005 2.05411 A45 1.51660 -0.00000 0.00000 0.00022 0.00022 1.51683 A46 1.53106 0.00000 0.00000 -0.00018 -0.00018 1.53088 A47 1.98884 0.00001 0.00000 0.00020 0.00020 1.98905 A48 1.84919 -0.00001 0.00000 -0.00018 -0.00019 1.84900 A49 1.89950 0.00000 0.00000 -0.00000 -0.00000 1.89950 A50 1.91999 0.00000 0.00000 -0.00013 -0.00013 1.91986 A51 1.92708 -0.00000 0.00000 0.00001 0.00001 1.92709 A52 1.87446 0.00001 0.00000 0.00009 0.00009 1.87455 A53 1.93449 -0.00000 0.00000 -0.00007 -0.00007 1.93442 A54 1.92981 0.00000 0.00000 0.00003 0.00003 1.92984 A55 1.92843 0.00000 0.00000 0.00006 0.00006 1.92848 A56 1.89023 0.00000 0.00000 0.00009 0.00009 1.89032 A57 1.88258 -0.00000 0.00000 -0.00008 -0.00008 1.88250 A58 1.89699 -0.00000 0.00000 -0.00003 -0.00003 1.89696 A59 1.73824 0.00002 0.00000 0.00105 0.00105 1.73929 A60 1.28889 -0.00001 0.00000 -0.00171 -0.00171 1.28718 A61 2.40017 -0.00002 0.00000 -0.00364 -0.00366 2.39651 A62 3.11609 0.00003 0.00000 -0.00118 -0.00118 3.11491 A63 3.28468 -0.00003 0.00000 -0.00414 -0.00415 3.28054 D1 2.19023 -0.00000 0.00000 -0.00154 -0.00154 2.18869 D2 -0.93228 -0.00000 0.00000 -0.00138 -0.00138 -0.93366 D3 -2.03035 -0.00001 0.00000 -0.00152 -0.00153 -2.03187 D4 1.13033 -0.00001 0.00000 -0.00136 -0.00136 1.12897 D5 0.07601 0.00000 0.00000 -0.00145 -0.00145 0.07456 D6 -3.04650 0.00000 0.00000 -0.00129 -0.00129 -3.04779 D7 -0.65386 -0.00001 0.00000 0.00406 0.00406 -0.64980 D8 1.45913 -0.00001 0.00000 0.00414 0.00414 1.46327 D9 -2.79081 -0.00001 0.00000 0.00404 0.00404 -2.78677 D10 -3.12203 -0.00000 0.00000 0.00011 0.00011 -3.12192 D11 0.01689 0.00000 0.00000 0.00015 0.00015 0.01703 D12 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D13 3.13912 0.00000 0.00000 -0.00002 -0.00002 3.13910 D14 3.11853 0.00000 0.00000 -0.00008 -0.00008 3.11846 D15 0.00591 -0.00001 0.00000 -0.00004 -0.00004 0.00587 D16 -0.00420 -0.00000 0.00000 0.00008 0.00008 -0.00412 D17 -3.11683 -0.00001 0.00000 0.00013 0.00013 -3.11670 D18 0.00525 0.00000 0.00000 0.00001 0.00001 0.00526 D19 -3.13974 0.00000 0.00000 0.00003 0.00003 -3.13971 D20 -3.13365 0.00000 0.00000 -0.00002 -0.00003 -3.13368 D21 0.00455 -0.00000 0.00000 -0.00001 -0.00001 0.00454 D22 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00670 D23 3.13342 0.00000 0.00000 0.00001 0.00001 3.13344 D24 3.13828 -0.00000 0.00000 -0.00002 -0.00002 3.13827 D25 -0.00477 0.00000 0.00000 -0.00001 -0.00001 -0.00478 D26 0.00268 0.00000 0.00000 0.00003 0.00003 0.00270 D27 3.12646 0.00000 0.00000 -0.00013 -0.00013 3.12633 D28 -3.13746 -0.00000 0.00000 0.00002 0.00002 -3.13744 D29 -0.01368 0.00000 0.00000 -0.00014 -0.00014 -0.01382 D30 0.00279 -0.00000 0.00000 -0.00007 -0.00007 0.00273 D31 3.11542 0.00000 0.00000 -0.00012 -0.00011 3.11531 D32 -3.12144 -0.00000 0.00000 0.00008 0.00008 -3.12136 D33 -0.00881 0.00000 0.00000 0.00003 0.00003 -0.00878 D34 1.98353 0.00001 0.00000 0.00053 0.00053 1.98405 D35 -2.23603 0.00001 0.00000 0.00059 0.00059 -2.23543 D36 -0.12000 0.00001 0.00000 0.00056 0.00056 -0.11944 D37 -1.17563 0.00001 0.00000 0.00038 0.00038 -1.17525 D38 0.88800 0.00001 0.00000 0.00044 0.00044 0.88844 D39 3.00403 0.00001 0.00000 0.00041 0.00041 3.00444 D40 -1.60331 0.00001 0.00000 -0.00187 -0.00187 -1.60518 D41 -1.21169 0.00001 0.00000 -0.00295 -0.00295 -1.21464 D42 -2.04176 -0.00000 0.00000 -0.00290 -0.00289 -2.04465 D43 1.56816 0.00000 0.00000 -0.00182 -0.00182 1.56634 D44 1.95979 0.00001 0.00000 -0.00290 -0.00291 1.95688 D45 1.12972 -0.00001 0.00000 -0.00285 -0.00285 1.12687 D46 3.06966 -0.00001 0.00000 -0.00355 -0.00355 3.06610 D47 0.02966 -0.00001 0.00000 -0.00364 -0.00364 0.02603 D48 -0.21413 0.00001 0.00000 0.00134 0.00134 -0.21279 D49 3.02906 0.00000 0.00000 0.00125 0.00126 3.03032 D50 0.29862 -0.00001 0.00000 -0.00185 -0.00185 0.29677 D51 -0.04910 -0.00001 0.00000 -0.00239 -0.00238 -0.05148 D52 0.78620 -0.00001 0.00000 -0.00222 -0.00222 0.78398 D53 1.11487 -0.00001 0.00000 0.00264 0.00264 1.11751 D54 -2.16981 0.00002 0.00000 0.00678 0.00678 -2.16303 D55 2.86125 0.00001 0.00000 0.00571 0.00572 2.86697 D56 -0.28198 0.00002 0.00000 -0.00455 -0.00455 -0.28653 D57 -0.71117 0.00002 0.00000 -0.01083 -0.01082 -0.72199 D58 -1.72376 -0.00001 0.00000 -0.00251 -0.00251 -1.72626 D59 0.38961 -0.00001 0.00000 -0.00268 -0.00267 0.38694 D60 2.40055 -0.00001 0.00000 -0.00267 -0.00267 2.39788 D61 -0.22418 -0.00000 0.00000 -0.00272 -0.00272 -0.22691 D62 1.88918 -0.00001 0.00000 -0.00288 -0.00289 1.88630 D63 -2.38306 -0.00001 0.00000 -0.00288 -0.00288 -2.38594 D64 3.02525 -0.00001 0.00000 -0.00278 -0.00278 3.02248 D65 -1.14456 -0.00001 0.00000 -0.00294 -0.00294 -1.14751 D66 0.86637 -0.00001 0.00000 -0.00294 -0.00294 0.86344 D67 1.39472 -0.00001 0.00000 -0.00250 -0.00250 1.39222 D68 -2.77510 -0.00001 0.00000 -0.00267 -0.00266 -2.77776 D69 -0.76416 -0.00001 0.00000 -0.00266 -0.00266 -0.76682 D70 -1.12348 -0.00001 0.00000 0.00628 0.00627 -1.11721 D71 1.91295 -0.00000 0.00000 0.00633 0.00632 1.91926 D72 -2.87291 -0.00001 0.00000 0.00623 0.00623 -2.86668 D73 3.11822 -0.00001 0.00000 -0.00021 -0.00021 3.11801 D74 -1.06858 -0.00001 0.00000 -0.00012 -0.00012 -1.06870 D75 1.03231 -0.00001 0.00000 -0.00011 -0.00011 1.03221 D76 1.04475 0.00000 0.00000 -0.00002 -0.00002 1.04473 D77 3.14114 0.00000 0.00000 0.00007 0.00007 3.14121 D78 -1.04116 0.00000 0.00000 0.00009 0.00009 -1.04107 D79 -1.02108 -0.00000 0.00000 -0.00005 -0.00005 -1.02113 D80 1.07531 -0.00000 0.00000 0.00003 0.00003 1.07534 D81 -3.10698 -0.00000 0.00000 0.00005 0.00005 -3.10694 D82 -0.37419 0.00001 0.00000 0.00236 0.00236 -0.37183 D83 1.78308 0.00001 0.00000 0.00241 0.00241 1.78548 D84 -2.40214 0.00001 0.00000 0.00241 0.00241 -2.39974 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014840 0.001800 NO RMS Displacement 0.003531 0.001200 NO Predicted change in Energy=-2.738934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046255 0.079121 -0.007575 2 6 0 -0.013989 0.029329 1.496519 3 6 0 1.187972 -0.063143 2.189795 4 6 0 1.224020 -0.132978 3.581225 5 6 0 0.021497 -0.115300 4.285494 6 6 0 -1.202997 -0.022144 3.633082 7 6 0 -1.251027 0.054936 2.208416 8 8 0 -2.392355 0.113622 1.574537 9 6 0 -2.498409 -0.023237 4.399854 10 1 0 -3.020123 0.936239 4.321181 11 1 0 -3.186011 -0.775650 4.003146 12 1 0 -2.326022 -0.224635 5.460743 13 1 0 0.035797 -0.176925 5.371153 14 1 0 2.170345 -0.202998 4.106211 15 1 0 2.119022 -0.083537 1.628214 16 1 0 -0.694092 -0.704799 -0.410889 17 1 0 -0.452881 1.026345 -0.375958 18 1 0 0.956916 -0.042533 -0.425376 19 6 0 -3.278642 2.027250 1.168862 20 6 0 -4.398323 1.418107 0.387010 21 6 0 -4.195605 1.464709 -1.125910 22 1 0 -5.030799 0.985632 -1.645336 23 1 0 -4.123907 2.497903 -1.471753 24 1 0 -3.280226 0.937519 -1.405680 25 1 0 -4.469289 0.379192 0.723290 26 1 0 -5.331114 1.914758 0.661768 27 1 0 -2.337275 2.265544 0.714276 28 1 0 -3.363907 2.147996 2.230914 29 35 0 -3.850418 4.473914 0.946435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505265 0.000000 3 C 2.524280 1.390644 0.000000 4 C 3.812883 2.430022 1.393648 0.000000 5 C 4.298004 2.792948 2.399029 1.393689 0.000000 6 C 3.821347 2.445667 2.793115 2.430100 1.390577 7 C 2.522435 1.427486 2.441927 2.836508 2.441834 8 O 2.829922 2.381138 3.637105 4.143160 3.637083 9 C 5.044697 3.821578 4.298297 3.812962 2.524179 10 H 5.321342 4.223511 4.821788 4.438864 3.218456 11 H 5.164744 4.122243 4.788281 4.476541 3.286927 12 H 5.932293 4.596201 4.803471 4.017933 2.627547 13 H 5.385444 3.880439 3.385483 2.148871 1.087501 14 H 4.681469 3.411126 2.158070 1.084456 2.158097 15 H 2.718582 2.140051 1.087494 2.148889 3.385522 16 H 1.094023 2.153994 3.273751 4.465771 4.787023 17 H 1.094661 2.166296 3.234574 4.451440 4.822605 18 H 1.093485 2.154415 2.625439 4.016513 4.803395 19 C 3.953168 3.841485 5.036138 5.546174 5.019445 20 C 4.570456 4.730972 6.053992 6.649783 6.089689 21 C 4.515266 5.140366 6.504700 7.354050 7.040146 22 H 5.324443 5.996178 7.381142 8.227453 7.868449 23 H 4.962013 5.638788 6.941322 7.813735 7.560364 24 H 3.626308 4.462720 5.821817 6.804661 6.663277 25 H 4.493043 4.535415 5.860964 6.390921 5.753345 26 H 5.634476 5.702935 6.981793 7.462321 6.775173 27 H 3.248120 3.318165 4.475187 5.162861 4.897532 28 H 4.505318 4.031133 5.060674 5.298609 4.561224 29 Br 5.890330 5.897043 6.893199 7.342717 6.870365 6 7 8 9 10 6 C 0.000000 7 C 1.427558 0.000000 8 O 2.381304 1.306857 0.000000 9 C 1.505335 2.522791 2.830616 0.000000 10 H 2.166547 2.893125 2.935106 1.094975 0.000000 11 H 2.153384 2.766783 2.705334 1.093754 1.749065 12 H 2.154653 3.436772 3.901462 1.093510 1.768617 13 H 2.139967 3.422365 4.516042 2.718317 3.417634 14 H 3.411158 3.920963 5.227605 4.681433 5.318368 15 H 3.880602 3.422432 4.516003 5.385749 5.890911 16 H 4.132639 2.783547 2.737851 5.182985 5.522311 17 H 4.211223 2.873962 2.898113 5.300395 5.353687 18 H 4.597469 3.438222 3.904057 5.934854 6.269342 19 C 3.818468 3.013622 2.147568 3.905454 3.345782 20 C 4.777176 3.883455 2.671293 4.667982 4.196348 21 C 5.815018 4.666446 3.517038 5.968963 5.597485 22 H 6.597680 5.477615 4.253160 6.631375 6.296395 23 H 6.398570 5.269267 4.238273 6.593494 6.100428 24 H 5.533982 4.237722 3.216957 5.936203 5.732765 25 H 4.392792 3.559206 2.260266 4.190875 3.918571 26 H 5.442577 4.743223 3.565605 5.074773 4.437284 27 H 3.878083 2.880829 2.318157 4.341425 3.904241 28 H 3.368250 2.974166 2.348067 3.188673 2.440442 29 Br 5.868683 5.279848 4.640324 5.829099 4.959178 11 12 13 14 15 11 H 0.000000 12 H 1.779828 0.000000 13 H 3.551051 2.363999 0.000000 14 H 5.387866 4.696013 2.481341 0.000000 15 H 5.853435 5.870826 4.284640 2.481406 0.000000 16 H 5.069357 6.113085 5.851786 5.372243 3.529521 17 H 5.467516 6.256251 5.892024 5.336894 3.444303 18 H 6.108446 6.742198 5.870798 4.693979 2.359958 19 C 3.987228 4.939505 5.788190 6.579779 5.813880 20 C 4.399853 5.721521 6.859098 7.720611 6.802301 21 C 5.687327 7.052178 7.925374 8.407238 7.060933 22 H 6.197637 7.699151 8.732299 9.292449 7.935943 23 H 6.447504 7.661861 8.442939 8.833242 7.432886 24 H 5.674435 7.029144 7.626497 7.835206 6.276858 25 H 3.706469 5.234659 6.496745 7.474479 6.666247 26 H 4.796307 6.052912 7.440241 8.521794 7.773785 27 H 4.559153 5.360044 5.769197 6.157724 5.119770 28 H 3.423471 4.139852 5.179222 6.298560 5.950252 29 Br 6.110878 6.691721 7.504072 8.252714 7.541180 16 17 18 19 20 16 H 0.000000 17 H 1.748218 0.000000 18 H 1.778942 1.769879 0.000000 19 C 4.079167 3.372418 4.976500 0.000000 20 C 4.343351 4.037587 5.609993 1.495336 0.000000 21 C 4.180743 3.842209 5.413963 2.534413 1.527151 22 H 4.815438 4.750822 6.196625 3.474871 2.171979 23 H 4.811067 4.103984 5.776114 2.812265 2.167086 24 H 3.221010 3.010332 4.458124 2.795672 2.166759 25 H 4.088216 4.214106 5.562462 2.081410 1.094287 26 H 5.432738 5.065897 6.674743 2.117177 1.091904 27 H 3.576169 2.505028 4.180637 1.072196 2.252370 28 H 4.716511 4.065459 5.524835 1.072290 2.236680 29 Br 6.214804 5.017739 6.737256 2.522413 3.154539 21 22 23 24 25 21 C 0.000000 22 H 1.094015 0.000000 23 H 1.091897 1.771877 0.000000 24 H 1.092758 1.767556 1.775096 0.000000 25 H 2.161664 2.508676 3.070251 2.501622 0.000000 26 H 2.165113 2.505233 2.519785 3.071723 1.761956 27 H 2.735143 3.802764 2.832802 2.673391 2.846733 28 H 3.525177 4.376635 3.796022 3.833677 2.573610 29 Br 3.670025 4.503187 3.134812 4.285284 4.147233 26 27 28 29 26 H 0.000000 27 H 3.014777 0.000000 28 H 2.527158 1.835206 0.000000 29 Br 2.970316 2.687080 2.701199 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 -1.730582 2.418475 -0.778670 2 6 0 -2.373933 1.075069 -0.561460 3 6 0 -3.500967 0.690209 -1.279490 4 6 0 -4.115409 -0.542517 -1.067113 5 6 0 -3.584136 -1.400491 -0.105864 6 6 0 -2.457778 -1.057001 0.633755 7 6 0 -1.817735 0.201117 0.420664 8 8 0 -0.775728 0.555334 1.125382 9 6 0 -1.901500 -1.981022 1.683885 10 1 0 -0.912660 -2.362799 1.409273 11 1 0 -1.770787 -1.457047 2.635022 12 1 0 -2.560509 -2.839629 1.839663 13 1 0 -4.058952 -2.362054 0.074704 14 1 0 -4.992787 -0.827620 -1.637172 15 1 0 -3.910188 1.371848 -2.021481 16 1 0 -1.643722 2.967312 0.163730 17 1 0 -0.712096 2.324963 -1.168833 18 1 0 -2.308620 3.020192 -1.485436 19 6 0 1.191934 0.047174 0.431027 20 6 0 1.851364 0.791616 1.547714 21 6 0 2.340530 2.185450 1.160240 22 1 0 2.791619 2.692065 2.018568 23 1 0 3.088293 2.122882 0.367035 24 1 0 1.507595 2.799190 0.808584 25 1 0 1.103218 0.865166 2.342907 26 1 0 2.678303 0.190899 1.931857 27 1 0 0.899030 0.535759 -0.477321 28 1 0 0.908732 -0.979156 0.558498 29 35 0 3.219675 -0.773518 -0.824879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8370193 0.2455165 0.2316563 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 1035.6105629154 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000408 -0.000101 -0.000160 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. SCF Done: E(RB3LYP) = -3078.38705646 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0017 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 -0.000012813 -0.000007297 -0.000000403 2 6 -0.000010791 0.000004908 -0.000001934 3 6 0.000004074 0.000000699 0.000002815 4 6 0.000000271 0.000005423 -0.000002298 5 6 -0.000000607 -0.000011424 0.000001340 6 6 -0.000002968 -0.000000490 -0.000002520 7 6 0.000029979 -0.000076245 -0.000025687 8 8 -0.000026458 0.000087229 0.000077358 9 6 0.000002005 0.000004819 0.000000112 10 1 -0.000002094 -0.000003088 -0.000005782 11 1 0.000001039 -0.000004541 0.000005433 12 1 0.000000875 0.000005304 0.000000655 13 1 0.000000216 0.000001248 -0.000000368 14 1 0.000000191 0.000000940 0.000000030 15 1 -0.000000490 0.000000175 0.000000054 16 1 -0.000004938 0.000002751 0.000001458 17 1 0.000028567 0.000002464 0.000025197 18 1 -0.000001201 -0.000005808 -0.000001563 19 6 0.000036465 -0.000068403 0.000003690 20 6 -0.000035473 0.000024874 -0.000010000 21 6 -0.000010191 0.000011100 0.000000992 22 1 0.000001540 -0.000004755 0.000001249 23 1 -0.000001077 -0.000001941 -0.000000127 24 1 0.000002287 0.000000745 -0.000001011 25 1 0.000053542 -0.000016163 -0.000023578 26 1 -0.000000561 -0.000009200 0.000015387 27 1 -0.000038146 0.000035946 -0.000058922 28 1 -0.000008548 0.000008644 -0.000005050 29 35 -0.000004696 0.000012087 0.000003471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087229 RMS 0.000022171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039753 RMS 0.000008654 Search for a saddle point. Step number 41 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 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01029 0.00036 0.00078 0.00134 0.00306 Eigenvalues --- 0.00661 0.00733 0.01495 0.01536 0.01696 Eigenvalues --- 0.01778 0.02006 0.02094 0.02165 0.02174 Eigenvalues --- 0.02196 0.02310 0.02563 0.03246 0.03559 Eigenvalues --- 0.03968 0.04636 0.04945 0.05273 0.05546 Eigenvalues --- 0.05604 0.06580 0.06816 0.07066 0.07102 Eigenvalues --- 0.07485 0.08309 0.09146 0.11379 0.11587 Eigenvalues --- 0.12338 0.13115 0.14490 0.15936 0.15995 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16197 0.18303 0.21455 Eigenvalues --- 0.22093 0.23561 0.24781 0.24941 0.28607 Eigenvalues --- 0.29660 0.30151 0.31176 0.31595 0.31707 Eigenvalues --- 0.32238 0.32778 0.34285 0.34290 0.34318 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37120 Eigenvalues --- 0.39630 0.43767 0.44972 0.46618 0.46766 Eigenvalues --- 0.59586 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53395 -0.43542 0.25522 0.24468 0.24067 D71 D70 D66 D64 D65 1 0.22925 -0.18329 -0.18303 -0.17902 -0.16847 RFO step: Lambda0=1.759403309D-09 Lambda=-4.82643258D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311939 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84454 -0.00001 0.00000 -0.00001 -0.00001 2.84453 R2 2.06740 0.00000 0.00000 0.00001 0.00001 2.06742 R3 2.06861 0.00000 0.00000 -0.00001 -0.00000 2.06861 R4 2.06639 0.00000 0.00000 0.00001 0.00001 2.06639 R5 2.62794 0.00000 0.00000 0.00001 0.00001 2.62795 R6 2.69756 -0.00002 0.00000 -0.00002 -0.00002 2.69754 R7 2.63361 -0.00000 0.00000 -0.00001 -0.00001 2.63360 R8 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R9 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62781 R12 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 R13 2.69769 -0.00000 0.00000 0.00000 -0.00000 2.69769 R14 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R15 2.46960 0.00000 0.00000 0.00002 0.00002 2.46962 R16 4.05832 -0.00000 0.00000 -0.00033 -0.00033 4.05798 R17 4.27128 -0.00002 0.00000 -0.00215 -0.00215 4.26914 R18 4.38068 0.00002 0.00000 -0.00039 -0.00039 4.38029 R19 4.43720 -0.00000 0.00000 -0.00020 -0.00020 4.43700 R20 2.06920 -0.00000 0.00000 -0.00003 -0.00003 2.06918 R21 2.06689 0.00000 0.00000 0.00001 0.00001 2.06691 R22 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R23 4.73382 0.00001 0.00000 0.00709 0.00708 4.74090 R24 2.82578 0.00001 0.00000 0.00001 0.00000 2.82578 R25 2.02616 0.00001 0.00000 0.00002 0.00002 2.02618 R26 2.02633 0.00000 0.00000 -0.00003 -0.00003 2.02631 R27 4.76667 0.00001 0.00000 0.00024 0.00024 4.76691 R28 2.88590 -0.00000 0.00000 0.00002 0.00002 2.88592 R29 2.06790 -0.00000 0.00000 0.00002 0.00002 2.06792 R30 2.06340 0.00000 0.00000 0.00001 0.00001 2.06341 R31 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06339 -0.00000 0.00000 -0.00003 -0.00003 2.06335 R33 2.06501 0.00000 0.00000 0.00003 0.00003 2.06504 A1 1.93623 -0.00000 0.00000 0.00003 0.00003 1.93626 A2 1.95288 0.00002 0.00000 0.00014 0.00014 1.95301 A3 1.93739 -0.00001 0.00000 -0.00006 -0.00006 1.93733 A4 1.85044 -0.00001 0.00000 -0.00005 -0.00005 1.85038 A5 1.89935 0.00000 0.00000 -0.00004 -0.00004 1.89931 A6 1.88438 0.00000 0.00000 -0.00001 -0.00001 1.88437 A7 2.11632 0.00000 0.00000 -0.00005 -0.00005 2.11628 A8 2.07048 -0.00000 0.00000 0.00005 0.00005 2.07053 A9 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A10 2.12166 -0.00000 0.00000 0.00000 0.00000 2.12166 A11 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A12 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A13 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10498 0.00000 0.00000 0.00000 0.00000 2.10498 A15 2.10496 0.00000 0.00000 -0.00000 -0.00000 2.10496 A16 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A17 2.08565 0.00000 0.00000 -0.00000 -0.00000 2.08565 A18 2.07573 0.00000 0.00000 -0.00000 -0.00000 2.07572 A19 2.09608 -0.00000 0.00000 -0.00001 -0.00001 2.09607 A20 2.11617 -0.00000 0.00000 -0.00004 -0.00004 2.11614 A21 2.07079 0.00000 0.00000 0.00004 0.00004 2.07084 A22 2.05734 0.00000 0.00000 0.00001 0.00001 2.05735 A23 2.11266 -0.00000 0.00000 -0.00008 -0.00008 2.11258 A24 2.11281 0.00000 0.00000 0.00007 0.00007 2.11289 A25 2.08525 0.00004 0.00000 0.00033 0.00033 2.08558 A26 1.77311 0.00004 0.00000 -0.00073 -0.00073 1.77237 A27 1.83867 0.00004 0.00000 0.00142 0.00142 1.84009 A28 0.98236 -0.00000 0.00000 0.00027 0.00027 0.98263 A29 1.34180 -0.00000 0.00000 -0.00012 -0.00012 1.34168 A30 1.18454 0.00000 0.00000 0.00080 0.00080 1.18534 A31 0.80833 0.00000 0.00000 0.00007 0.00007 0.80840 A32 1.95280 -0.00000 0.00000 0.00002 0.00002 1.95282 A33 1.93558 0.00000 0.00000 0.00002 0.00002 1.93560 A34 1.93761 -0.00000 0.00000 -0.00002 -0.00002 1.93760 A35 1.85167 -0.00000 0.00000 0.00002 0.00002 1.85169 A36 1.88200 0.00000 0.00000 -0.00001 -0.00001 1.88199 A37 1.90106 -0.00000 0.00000 -0.00003 -0.00003 1.90102 A38 2.16642 0.00001 0.00000 -0.00063 -0.00064 2.16578 A39 1.61561 0.00000 0.00000 0.00014 0.00014 1.61575 A40 2.91534 0.00000 0.00000 -0.00003 -0.00003 2.91531 A41 2.12501 -0.00000 0.00000 0.00000 0.00001 2.12502 A42 2.09925 0.00001 0.00000 -0.00004 -0.00004 2.09921 A43 1.75106 -0.00000 0.00000 -0.00010 -0.00010 1.75097 A44 2.05411 0.00000 0.00000 0.00005 0.00004 2.05415 A45 1.51683 -0.00000 0.00000 0.00016 0.00016 1.51699 A46 1.53088 0.00000 0.00000 -0.00020 -0.00020 1.53067 A47 1.98905 0.00000 0.00000 0.00019 0.00019 1.98924 A48 1.84900 -0.00001 0.00000 -0.00019 -0.00019 1.84881 A49 1.89950 0.00000 0.00000 0.00001 0.00001 1.89950 A50 1.91986 0.00000 0.00000 -0.00014 -0.00014 1.91973 A51 1.92709 -0.00000 0.00000 0.00003 0.00003 1.92712 A52 1.87455 0.00000 0.00000 0.00008 0.00008 1.87463 A53 1.93442 -0.00000 0.00000 -0.00007 -0.00007 1.93435 A54 1.92984 0.00000 0.00000 0.00003 0.00003 1.92987 A55 1.92848 0.00000 0.00000 0.00005 0.00005 1.92853 A56 1.89032 0.00000 0.00000 0.00009 0.00009 1.89041 A57 1.88250 -0.00000 0.00000 -0.00008 -0.00008 1.88242 A58 1.89696 -0.00000 0.00000 -0.00003 -0.00003 1.89692 A59 1.73929 0.00001 0.00000 0.00116 0.00116 1.74045 A60 1.28718 -0.00001 0.00000 -0.00143 -0.00143 1.28575 A61 2.39651 -0.00002 0.00000 -0.00314 -0.00315 2.39337 A62 3.11491 0.00003 0.00000 -0.00085 -0.00085 3.11405 A63 3.28054 -0.00003 0.00000 -0.00388 -0.00388 3.27665 D1 2.18869 -0.00000 0.00000 -0.00089 -0.00089 2.18780 D2 -0.93366 -0.00000 0.00000 -0.00072 -0.00072 -0.93438 D3 -2.03187 -0.00001 0.00000 -0.00085 -0.00085 -2.03273 D4 1.12897 -0.00001 0.00000 -0.00069 -0.00069 1.12828 D5 0.07456 0.00000 0.00000 -0.00081 -0.00081 0.07375 D6 -3.04779 0.00000 0.00000 -0.00065 -0.00065 -3.04843 D7 -0.64980 -0.00001 0.00000 0.00267 0.00267 -0.64713 D8 1.46327 -0.00001 0.00000 0.00275 0.00275 1.46602 D9 -2.78677 -0.00001 0.00000 0.00267 0.00267 -2.78410 D10 -3.12192 0.00000 0.00000 0.00010 0.00010 -3.12182 D11 0.01703 0.00000 0.00000 0.00013 0.00013 0.01717 D12 0.00014 0.00000 0.00000 -0.00007 -0.00007 0.00007 D13 3.13910 0.00000 0.00000 -0.00003 -0.00003 3.13906 D14 3.11846 -0.00000 0.00000 -0.00009 -0.00009 3.11836 D15 0.00587 -0.00001 0.00000 -0.00003 -0.00003 0.00584 D16 -0.00412 -0.00000 0.00000 0.00007 0.00007 -0.00405 D17 -3.11670 -0.00001 0.00000 0.00013 0.00013 -3.11657 D18 0.00526 0.00000 0.00000 0.00004 0.00003 0.00530 D19 -3.13971 -0.00000 0.00000 0.00004 0.00004 -3.13967 D20 -3.13368 0.00000 0.00000 -0.00000 -0.00000 -3.13368 D21 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D22 -0.00670 -0.00000 0.00000 -0.00001 -0.00001 -0.00671 D23 3.13344 0.00000 0.00000 0.00001 0.00001 3.13344 D24 3.13827 -0.00000 0.00000 -0.00001 -0.00001 3.13826 D25 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D26 0.00270 0.00000 0.00000 0.00001 0.00001 0.00272 D27 3.12633 0.00000 0.00000 -0.00012 -0.00012 3.12621 D28 -3.13744 -0.00000 0.00000 -0.00000 -0.00000 -3.13744 D29 -0.01382 0.00000 0.00000 -0.00014 -0.00014 -0.01395 D30 0.00273 -0.00000 0.00000 -0.00004 -0.00004 0.00268 D31 3.11531 0.00001 0.00000 -0.00011 -0.00011 3.11520 D32 -3.12136 -0.00000 0.00000 0.00009 0.00009 -3.12128 D33 -0.00878 0.00000 0.00000 0.00002 0.00002 -0.00875 D34 1.98405 0.00001 0.00000 0.00103 0.00103 1.98508 D35 -2.23543 0.00001 0.00000 0.00108 0.00108 -2.23436 D36 -0.11944 0.00000 0.00000 0.00103 0.00103 -0.11840 D37 -1.17525 0.00001 0.00000 0.00090 0.00090 -1.17436 D38 0.88844 0.00001 0.00000 0.00094 0.00094 0.88939 D39 3.00444 0.00001 0.00000 0.00090 0.00090 3.00534 D40 -1.60518 0.00001 0.00000 -0.00152 -0.00152 -1.60670 D41 -1.21464 0.00001 0.00000 -0.00245 -0.00245 -1.21709 D42 -2.04465 0.00000 0.00000 -0.00242 -0.00242 -2.04707 D43 1.56634 0.00000 0.00000 -0.00146 -0.00146 1.56488 D44 1.95688 0.00000 0.00000 -0.00238 -0.00239 1.95450 D45 1.12687 -0.00000 0.00000 -0.00236 -0.00236 1.12451 D46 3.06610 -0.00001 0.00000 -0.00302 -0.00302 3.06308 D47 0.02603 -0.00001 0.00000 -0.00371 -0.00371 0.02231 D48 -0.21279 0.00001 0.00000 0.00147 0.00147 -0.21132 D49 3.03032 -0.00000 0.00000 0.00077 0.00078 3.03109 D50 0.29677 -0.00001 0.00000 -0.00202 -0.00202 0.29476 D51 -0.05148 -0.00001 0.00000 -0.00258 -0.00257 -0.05405 D52 0.78398 -0.00001 0.00000 -0.00242 -0.00242 0.78156 D53 1.11751 -0.00001 0.00000 0.00194 0.00195 1.11945 D54 -2.16303 0.00001 0.00000 0.00582 0.00583 -2.15720 D55 2.86697 0.00000 0.00000 0.00459 0.00460 2.87157 D56 -0.28653 0.00002 0.00000 -0.00312 -0.00312 -0.28965 D57 -0.72199 0.00002 0.00000 -0.00804 -0.00804 -0.73002 D58 -1.72626 -0.00001 0.00000 -0.00274 -0.00273 -1.72900 D59 0.38694 -0.00001 0.00000 -0.00292 -0.00292 0.38402 D60 2.39788 -0.00001 0.00000 -0.00292 -0.00291 2.39497 D61 -0.22691 0.00000 0.00000 -0.00271 -0.00271 -0.22962 D62 1.88630 -0.00000 0.00000 -0.00290 -0.00290 1.88340 D63 -2.38594 -0.00000 0.00000 -0.00289 -0.00289 -2.38884 D64 3.02248 -0.00001 0.00000 -0.00288 -0.00288 3.01959 D65 -1.14751 -0.00001 0.00000 -0.00307 -0.00307 -1.15057 D66 0.86344 -0.00001 0.00000 -0.00306 -0.00306 0.86038 D67 1.39222 -0.00001 0.00000 -0.00258 -0.00258 1.38964 D68 -2.77776 -0.00001 0.00000 -0.00277 -0.00276 -2.78053 D69 -0.76682 -0.00001 0.00000 -0.00276 -0.00276 -0.76958 D70 -1.11721 -0.00001 0.00000 0.00483 0.00482 -1.11239 D71 1.91926 -0.00000 0.00000 0.00499 0.00498 1.92424 D72 -2.86668 -0.00001 0.00000 0.00484 0.00483 -2.86185 D73 3.11801 -0.00001 0.00000 -0.00035 -0.00035 3.11766 D74 -1.06870 -0.00001 0.00000 -0.00025 -0.00025 -1.06895 D75 1.03221 -0.00001 0.00000 -0.00024 -0.00024 1.03197 D76 1.04473 0.00000 0.00000 -0.00014 -0.00014 1.04459 D77 3.14121 0.00000 0.00000 -0.00004 -0.00004 3.14116 D78 -1.04107 0.00000 0.00000 -0.00003 -0.00003 -1.04110 D79 -1.02113 -0.00000 0.00000 -0.00017 -0.00017 -1.02131 D80 1.07534 -0.00000 0.00000 -0.00008 -0.00008 1.07526 D81 -3.10694 -0.00000 0.00000 -0.00007 -0.00007 -3.10700 D82 -0.37183 0.00001 0.00000 0.00256 0.00256 -0.36928 D83 1.78548 0.00001 0.00000 0.00259 0.00259 1.78808 D84 -2.39974 0.00001 0.00000 0.00260 0.00260 -2.39714 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014346 0.001800 NO RMS Displacement 0.003120 0.001200 NO Predicted change in Energy=-2.404129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047484 0.076203 -0.007700 2 6 0 -0.014524 0.027998 1.496426 3 6 0 1.187769 -0.064200 2.189178 4 6 0 1.224510 -0.132690 3.580650 5 6 0 0.022351 -0.113966 4.285516 6 6 0 -1.202448 -0.021072 3.633644 7 6 0 -1.251179 0.054627 2.208928 8 8 0 -2.392779 0.112928 1.575480 9 6 0 -2.497444 -0.021194 4.401120 10 1 0 -3.019479 0.937979 4.321071 11 1 0 -3.185051 -0.774523 4.006143 12 1 0 -2.324405 -0.220687 5.462261 13 1 0 0.037189 -0.174530 5.371226 14 1 0 2.171082 -0.202479 4.105222 15 1 0 2.118523 -0.085419 1.627138 16 1 0 -0.695103 -0.708460 -0.409936 17 1 0 -0.454698 1.022804 -0.377030 18 1 0 0.955580 -0.045465 -0.425762 19 6 0 -3.280646 2.025754 1.170413 20 6 0 -4.397746 1.416367 0.385064 21 6 0 -4.193582 1.468683 -1.127485 22 1 0 -5.026814 0.988832 -1.649345 23 1 0 -4.124537 2.503218 -1.469784 24 1 0 -3.276378 0.945110 -1.408128 25 1 0 -4.466056 0.376064 0.717608 26 1 0 -5.332232 1.909428 0.660553 27 1 0 -2.338512 2.265905 0.718372 28 1 0 -3.368624 2.144946 2.232404 29 35 0 -3.855379 4.472073 0.950402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505260 0.000000 3 C 2.524250 1.390652 0.000000 4 C 3.812855 2.430023 1.393641 0.000000 5 C 4.297993 2.792944 2.399022 1.393690 0.000000 6 C 3.821360 2.445664 2.793113 2.430101 1.390576 7 C 2.522456 1.427474 2.441921 2.836502 2.441828 8 O 2.829879 2.381083 3.637076 4.143164 3.637119 9 C 5.044748 3.821591 4.298294 3.812944 2.524151 10 H 5.321059 4.223320 4.821853 4.439144 3.218786 11 H 5.165171 4.122494 4.788263 4.476295 3.286611 12 H 5.932368 4.596220 4.803428 4.017835 2.627429 13 H 5.385433 3.880434 3.385474 2.148870 1.087499 14 H 4.681434 3.411130 2.158066 1.084456 2.158097 15 H 2.718529 2.140055 1.087494 2.148884 3.385517 16 H 1.094029 2.154014 3.273480 4.465557 4.787007 17 H 1.094659 2.166386 3.234918 4.451756 4.822774 18 H 1.093489 2.154369 2.625295 4.016375 4.803306 19 C 3.955001 3.842508 5.037114 5.546580 5.019170 20 C 4.568926 4.730257 6.053502 6.649895 6.090378 21 C 4.514758 5.140526 6.504530 7.354362 7.041268 22 H 5.321806 5.995176 7.379985 8.227376 7.869740 23 H 4.964922 5.640685 6.942638 7.814550 7.561072 24 H 3.625183 4.462871 5.821333 6.804965 6.664896 25 H 4.487735 4.532532 5.858762 6.390492 5.754642 26 H 5.633457 5.702322 6.981569 7.462444 6.775399 27 H 3.251274 3.318813 4.475189 5.161494 4.895098 28 H 4.508628 4.033995 5.063882 5.301157 4.562528 29 Br 5.894208 5.899161 6.895337 7.343522 6.869609 6 7 8 9 10 6 C 0.000000 7 C 1.427558 0.000000 8 O 2.381362 1.306868 0.000000 9 C 1.505335 2.522822 2.830757 0.000000 10 H 2.166549 2.892809 2.934575 1.094961 0.000000 11 H 2.153405 2.767188 2.706175 1.093761 1.749072 12 H 2.154640 3.436828 3.901672 1.093508 1.768601 13 H 2.139963 3.422358 4.516090 2.718268 3.418146 14 H 3.411158 3.920957 5.227609 4.681405 5.318755 15 H 3.880600 3.422423 4.515955 5.385745 5.890983 16 H 4.132849 2.783877 2.738368 5.183341 5.522310 17 H 4.211212 2.873834 2.897641 5.300326 5.353265 18 H 4.597441 3.438226 3.904045 5.934876 6.269026 19 C 3.817842 3.013734 2.147392 3.903956 3.343368 20 C 4.778016 3.883516 2.671318 4.669736 4.197693 21 C 5.816752 4.667862 3.519514 5.971774 5.598832 22 H 6.599671 5.478543 4.254979 6.635209 6.299035 23 H 6.399658 5.271120 4.241003 6.594513 6.099601 24 H 5.536620 4.239986 3.221054 5.940357 5.734960 25 H 4.394556 3.558482 2.259129 4.195416 3.923427 26 H 5.442537 4.742651 3.564392 5.074954 4.437558 27 H 3.875528 2.879896 2.317949 4.338054 3.899557 28 H 3.368594 2.975492 2.347961 3.186603 2.437457 29 Br 5.867383 5.280111 4.640266 5.825881 4.954791 11 12 13 14 15 11 H 0.000000 12 H 1.779811 0.000000 13 H 3.550531 2.363798 0.000000 14 H 5.387504 4.695879 2.481339 0.000000 15 H 5.853411 5.870781 4.284634 2.481405 0.000000 16 H 5.070104 6.113530 5.851766 5.371934 3.529070 17 H 5.467852 6.256148 5.892199 5.337286 3.444751 18 H 6.108857 6.742242 5.870705 4.693817 2.359752 19 C 3.986484 4.937698 5.787583 6.580233 5.815210 20 C 4.402595 5.723340 6.860132 7.720734 6.801461 21 C 5.692385 7.054966 7.926715 8.407315 7.060159 22 H 6.203713 7.703305 8.734184 9.292146 7.933801 23 H 6.450736 7.662466 8.443324 8.833816 7.434229 24 H 5.681532 7.033319 7.628431 7.835101 6.275331 25 H 3.712046 5.239706 6.499118 7.474105 6.663099 26 H 4.796556 6.053165 7.440699 8.522066 7.773509 27 H 4.557441 5.356102 5.766172 6.156307 5.120521 28 H 3.420985 4.137461 5.179935 6.301284 5.953961 29 Br 6.108490 6.687507 7.502445 8.253638 7.544282 16 17 18 19 20 16 H 0.000000 17 H 1.748185 0.000000 18 H 1.778923 1.769875 0.000000 19 C 4.081478 3.374384 4.978287 0.000000 20 C 4.342406 4.035258 5.608253 1.495339 0.000000 21 C 4.182605 3.839432 5.412848 2.534583 1.527162 22 H 4.814630 4.745965 6.193220 3.474960 2.171942 23 H 4.816553 4.105296 5.778699 2.812608 2.167106 24 H 3.223921 3.005175 4.455979 2.795833 2.166815 25 H 4.082602 4.208028 5.556899 2.081276 1.094296 26 H 5.431598 5.064881 6.673700 2.117190 1.091910 27 H 3.580604 2.508777 4.183601 1.072208 2.252388 28 H 4.719280 4.069313 5.528335 1.072275 2.236646 29 Br 6.218986 5.022366 6.741461 2.522538 3.154537 21 22 23 24 25 21 C 0.000000 22 H 1.094016 0.000000 23 H 1.091879 1.771924 0.000000 24 H 1.092772 1.767519 1.775071 0.000000 25 H 2.161580 2.508466 3.070196 2.501580 0.000000 26 H 2.165147 2.505276 2.519812 3.071789 1.762022 27 H 2.735696 3.803152 2.834471 2.673217 2.845688 28 H 3.525159 4.376548 3.795519 3.834265 2.574473 29 Br 3.667744 4.501546 3.131475 4.282215 4.147820 26 27 28 29 26 H 0.000000 27 H 3.015423 0.000000 28 H 2.526251 1.835226 0.000000 29 Br 2.971911 2.687359 2.701107 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 -1.733675 2.419498 -0.775954 2 6 0 -2.375533 1.075196 -0.559904 3 6 0 -3.502697 0.690130 -1.277635 4 6 0 -4.115871 -0.543392 -1.066270 5 6 0 -3.583204 -1.401967 -0.106329 6 6 0 -2.456692 -1.058287 0.632965 7 6 0 -1.817946 0.200663 0.420898 8 8 0 -0.775874 0.555172 1.125394 9 6 0 -1.899039 -1.982958 1.681792 10 1 0 -0.909613 -2.362826 1.406697 11 1 0 -1.769209 -1.460177 2.633716 12 1 0 -2.556741 -2.842795 1.836290 13 1 0 -4.057018 -2.364171 0.073443 14 1 0 -4.993346 -0.828659 -1.636100 15 1 0 -3.913008 1.372236 -2.018593 16 1 0 -1.647502 2.967683 0.166898 17 1 0 -0.715054 2.327601 -1.166139 18 1 0 -2.312417 3.021128 -1.482223 19 6 0 1.191884 0.047682 0.431367 20 6 0 1.851183 0.796190 1.545413 21 6 0 2.341784 2.188094 1.152809 22 1 0 2.792352 2.697789 2.009589 23 1 0 3.090236 2.121811 0.360580 24 1 0 1.509672 2.801106 0.797904 25 1 0 1.102386 0.873649 2.339633 26 1 0 2.677301 0.196338 1.932678 27 1 0 0.897713 0.533253 -0.478200 28 1 0 0.910213 -0.978655 0.562008 29 35 0 3.219996 -0.774337 -0.823321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8372570 0.2455651 0.2315424 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 1035.6051807544 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000249 -0.000087 -0.000131 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. SCF Done: E(RB3LYP) = -3078.38705680 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0017 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 -0.000008996 -0.000011923 -0.000011604 2 6 -0.000003823 0.000005188 -0.000002320 3 6 0.000003263 0.000005722 0.000001619 4 6 0.000000815 0.000004102 -0.000001412 5 6 -0.000000579 -0.000005840 0.000001410 6 6 -0.000002665 -0.000003687 -0.000002096 7 6 0.000019853 -0.000078318 -0.000022465 8 8 -0.000013052 0.000075769 0.000082158 9 6 0.000001945 0.000004709 -0.000000555 10 1 -0.000000908 -0.000002084 -0.000003795 11 1 -0.000000039 -0.000002979 0.000004093 12 1 0.000000605 0.000002916 0.000000216 13 1 0.000000219 0.000000851 -0.000000405 14 1 0.000000215 0.000000680 -0.000000093 15 1 -0.000000336 -0.000000161 0.000000074 16 1 -0.000006023 0.000002786 0.000002628 17 1 0.000024073 0.000006579 0.000039530 18 1 -0.000002339 -0.000007755 -0.000003084 19 6 0.000032519 -0.000068309 -0.000017050 20 6 -0.000024655 0.000023504 -0.000008282 21 6 -0.000007097 0.000005855 0.000000942 22 1 0.000001067 -0.000003570 0.000001093 23 1 -0.000000725 -0.000001800 -0.000000379 24 1 0.000001821 0.000000564 -0.000000879 25 1 0.000037375 -0.000009068 -0.000015762 26 1 -0.000001127 -0.000007266 0.000010993 27 1 -0.000040511 0.000046939 -0.000060719 28 1 -0.000004215 0.000005190 -0.000004049 29 35 -0.000006677 0.000011407 0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082158 RMS 0.000021374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039122 RMS 0.000008176 Search for a saddle point. Step number 42 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 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01026 0.00045 0.00078 0.00133 0.00257 Eigenvalues --- 0.00628 0.00725 0.01490 0.01510 0.01693 Eigenvalues --- 0.01768 0.01978 0.02032 0.02164 0.02174 Eigenvalues --- 0.02188 0.02303 0.02523 0.03241 0.03559 Eigenvalues --- 0.03957 0.04611 0.04941 0.05273 0.05546 Eigenvalues --- 0.05604 0.06578 0.06807 0.07066 0.07102 Eigenvalues --- 0.07462 0.08280 0.09133 0.11374 0.11585 Eigenvalues --- 0.12305 0.13114 0.14470 0.15936 0.15995 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16157 0.18302 0.21453 Eigenvalues --- 0.22093 0.23561 0.24781 0.24941 0.28601 Eigenvalues --- 0.29659 0.30143 0.31176 0.31595 0.31707 Eigenvalues --- 0.32237 0.32778 0.34285 0.34290 0.34318 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35195 0.35202 0.35520 0.37107 Eigenvalues --- 0.39630 0.43766 0.44971 0.46618 0.46766 Eigenvalues --- 0.59583 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53460 -0.43561 0.25252 0.24205 0.23787 D71 D66 D70 D64 D65 1 0.23032 -0.18650 -0.18290 -0.18232 -0.17186 RFO step: Lambda0=7.302191213D-10 Lambda=-3.84949850D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228478 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84453 -0.00001 0.00000 -0.00001 -0.00001 2.84451 R2 2.06742 0.00000 0.00000 0.00000 0.00000 2.06742 R3 2.06861 0.00000 0.00000 -0.00000 -0.00000 2.06861 R4 2.06639 -0.00000 0.00000 0.00000 0.00000 2.06640 R5 2.62795 0.00000 0.00000 0.00001 0.00001 2.62796 R6 2.69754 -0.00001 0.00000 -0.00002 -0.00002 2.69752 R7 2.63360 -0.00000 0.00000 -0.00001 -0.00001 2.63359 R8 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R9 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62781 0.00000 0.00000 -0.00000 -0.00000 2.62780 R12 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69769 -0.00000 0.00000 -0.00000 -0.00000 2.69769 R14 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84467 R15 2.46962 0.00000 0.00000 0.00002 0.00002 2.46964 R16 4.05798 0.00000 0.00000 -0.00025 -0.00025 4.05773 R17 4.26914 -0.00001 0.00000 -0.00188 -0.00188 4.26725 R18 4.38029 0.00002 0.00000 0.00010 0.00010 4.38039 R19 4.43700 -0.00000 0.00000 -0.00031 -0.00031 4.43669 R20 2.06918 -0.00000 0.00000 -0.00003 -0.00003 2.06915 R21 2.06691 0.00000 0.00000 0.00002 0.00002 2.06693 R22 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R23 4.74090 0.00001 0.00000 0.00521 0.00521 4.74611 R24 2.82578 0.00000 0.00000 -0.00001 -0.00001 2.82577 R25 2.02618 0.00000 0.00000 0.00002 0.00002 2.02620 R26 2.02631 0.00000 0.00000 -0.00003 -0.00003 2.02628 R27 4.76691 0.00001 0.00000 0.00040 0.00040 4.76730 R28 2.88592 -0.00000 0.00000 0.00002 0.00002 2.88594 R29 2.06792 -0.00000 0.00000 0.00001 0.00001 2.06793 R30 2.06341 0.00000 0.00000 0.00001 0.00001 2.06342 R31 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06335 -0.00000 0.00000 -0.00003 -0.00003 2.06332 R33 2.06504 0.00000 0.00000 0.00003 0.00003 2.06507 A1 1.93626 0.00000 0.00000 0.00001 0.00001 1.93627 A2 1.95301 0.00001 0.00000 0.00007 0.00007 1.95308 A3 1.93733 -0.00000 0.00000 -0.00003 -0.00003 1.93730 A4 1.85038 -0.00001 0.00000 -0.00001 -0.00001 1.85037 A5 1.89931 0.00000 0.00000 -0.00002 -0.00002 1.89930 A6 1.88437 0.00000 0.00000 -0.00002 -0.00002 1.88435 A7 2.11628 0.00000 0.00000 -0.00003 -0.00003 2.11625 A8 2.07053 -0.00001 0.00000 0.00003 0.00003 2.07056 A9 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A10 2.12166 -0.00000 0.00000 -0.00000 -0.00000 2.12166 A11 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A12 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A13 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10498 0.00000 0.00000 0.00000 0.00000 2.10498 A15 2.10496 0.00000 0.00000 -0.00000 -0.00000 2.10496 A16 2.12181 -0.00000 0.00000 0.00000 0.00000 2.12181 A17 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A18 2.07572 0.00000 0.00000 -0.00000 -0.00000 2.07572 A19 2.09607 -0.00000 0.00000 -0.00000 -0.00000 2.09607 A20 2.11614 0.00000 0.00000 -0.00002 -0.00002 2.11611 A21 2.07084 0.00000 0.00000 0.00002 0.00002 2.07086 A22 2.05735 0.00000 0.00000 0.00001 0.00001 2.05735 A23 2.11258 -0.00001 0.00000 -0.00004 -0.00004 2.11254 A24 2.11289 0.00000 0.00000 0.00004 0.00004 2.11292 A25 2.08558 0.00004 0.00000 0.00036 0.00036 2.08594 A26 1.77237 0.00004 0.00000 -0.00030 -0.00030 1.77207 A27 1.84009 0.00003 0.00000 0.00104 0.00104 1.84113 A28 0.98263 -0.00000 0.00000 0.00023 0.00023 0.98286 A29 1.34168 -0.00000 0.00000 -0.00020 -0.00020 1.34148 A30 1.18534 0.00000 0.00000 0.00077 0.00077 1.18611 A31 0.80840 -0.00000 0.00000 0.00003 0.00003 0.80843 A32 1.95282 -0.00000 0.00000 0.00001 0.00001 1.95283 A33 1.93560 0.00000 0.00000 0.00003 0.00003 1.93563 A34 1.93760 -0.00000 0.00000 -0.00002 -0.00002 1.93758 A35 1.85169 -0.00000 0.00000 0.00000 0.00000 1.85169 A36 1.88199 0.00000 0.00000 0.00002 0.00002 1.88201 A37 1.90102 -0.00000 0.00000 -0.00004 -0.00004 1.90098 A38 2.16578 0.00001 0.00000 -0.00058 -0.00058 2.16521 A39 1.61575 0.00000 0.00000 0.00017 0.00017 1.61592 A40 2.91531 -0.00000 0.00000 -0.00004 -0.00004 2.91527 A41 2.12502 -0.00000 0.00000 -0.00003 -0.00002 2.12499 A42 2.09921 0.00001 0.00000 0.00002 0.00002 2.09923 A43 1.75097 -0.00000 0.00000 -0.00010 -0.00010 1.75087 A44 2.05415 -0.00000 0.00000 0.00004 0.00004 2.05419 A45 1.51699 -0.00001 0.00000 0.00006 0.00006 1.51705 A46 1.53067 0.00000 0.00000 -0.00025 -0.00025 1.53042 A47 1.98924 0.00000 0.00000 0.00017 0.00017 1.98941 A48 1.84881 -0.00001 0.00000 -0.00016 -0.00016 1.84865 A49 1.89950 0.00000 0.00000 0.00001 0.00001 1.89952 A50 1.91973 0.00000 0.00000 -0.00012 -0.00012 1.91961 A51 1.92712 -0.00000 0.00000 0.00004 0.00004 1.92716 A52 1.87463 0.00000 0.00000 0.00006 0.00006 1.87469 A53 1.93435 -0.00000 0.00000 -0.00006 -0.00006 1.93430 A54 1.92987 0.00000 0.00000 0.00003 0.00003 1.92990 A55 1.92853 0.00000 0.00000 0.00004 0.00004 1.92858 A56 1.89041 0.00000 0.00000 0.00009 0.00009 1.89050 A57 1.88242 -0.00000 0.00000 -0.00007 -0.00007 1.88235 A58 1.89692 -0.00000 0.00000 -0.00004 -0.00004 1.89688 A59 1.74045 0.00001 0.00000 0.00109 0.00109 1.74154 A60 1.28575 -0.00002 0.00000 -0.00093 -0.00093 1.28481 A61 2.39337 -0.00003 0.00000 -0.00211 -0.00211 2.39125 A62 3.11405 0.00003 0.00000 -0.00050 -0.00050 3.11355 A63 3.27665 -0.00002 0.00000 -0.00297 -0.00297 3.27368 D1 2.18780 -0.00000 0.00000 -0.00019 -0.00019 2.18761 D2 -0.93438 -0.00000 0.00000 -0.00007 -0.00007 -0.93446 D3 -2.03273 -0.00001 0.00000 -0.00016 -0.00016 -2.03288 D4 1.12828 -0.00001 0.00000 -0.00004 -0.00004 1.12824 D5 0.07375 0.00000 0.00000 -0.00016 -0.00016 0.07359 D6 -3.04843 0.00000 0.00000 -0.00004 -0.00004 -3.04847 D7 -0.64713 -0.00001 0.00000 0.00101 0.00101 -0.64611 D8 1.46602 -0.00001 0.00000 0.00106 0.00106 1.46707 D9 -2.78410 -0.00002 0.00000 0.00102 0.00102 -2.78308 D10 -3.12182 0.00000 0.00000 0.00007 0.00007 -3.12175 D11 0.01717 0.00000 0.00000 0.00008 0.00008 0.01725 D12 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D13 3.13906 0.00000 0.00000 -0.00004 -0.00004 3.13903 D14 3.11836 -0.00000 0.00000 -0.00007 -0.00007 3.11829 D15 0.00584 -0.00001 0.00000 -0.00001 -0.00001 0.00583 D16 -0.00405 -0.00000 0.00000 0.00005 0.00005 -0.00400 D17 -3.11657 -0.00001 0.00000 0.00011 0.00011 -3.11646 D18 0.00530 0.00000 0.00000 0.00002 0.00002 0.00532 D19 -3.13967 -0.00000 0.00000 0.00003 0.00003 -3.13964 D20 -3.13368 0.00000 0.00000 0.00001 0.00001 -3.13367 D21 0.00454 0.00000 0.00000 0.00001 0.00001 0.00456 D22 -0.00671 -0.00000 0.00000 0.00001 0.00001 -0.00670 D23 3.13344 -0.00000 0.00000 0.00001 0.00001 3.13345 D24 3.13826 -0.00000 0.00000 0.00000 0.00000 3.13826 D25 -0.00478 0.00000 0.00000 0.00001 0.00001 -0.00477 D26 0.00272 0.00000 0.00000 -0.00001 -0.00001 0.00271 D27 3.12621 0.00000 0.00000 -0.00011 -0.00011 3.12610 D28 -3.13744 -0.00000 0.00000 -0.00001 -0.00001 -3.13746 D29 -0.01395 0.00000 0.00000 -0.00011 -0.00011 -0.01407 D30 0.00268 0.00000 0.00000 -0.00002 -0.00002 0.00267 D31 3.11520 0.00001 0.00000 -0.00008 -0.00008 3.11512 D32 -3.12128 -0.00000 0.00000 0.00008 0.00008 -3.12120 D33 -0.00875 0.00001 0.00000 0.00001 0.00001 -0.00874 D34 1.98508 0.00000 0.00000 0.00125 0.00125 1.98633 D35 -2.23436 0.00000 0.00000 0.00128 0.00128 -2.23308 D36 -0.11840 0.00000 0.00000 0.00124 0.00124 -0.11717 D37 -1.17436 0.00000 0.00000 0.00116 0.00116 -1.17320 D38 0.88939 0.00000 0.00000 0.00118 0.00118 0.89057 D39 3.00534 0.00000 0.00000 0.00114 0.00114 3.00648 D40 -1.60670 0.00001 0.00000 -0.00094 -0.00094 -1.60764 D41 -1.21709 0.00001 0.00000 -0.00154 -0.00154 -1.21863 D42 -2.04707 0.00000 0.00000 -0.00154 -0.00154 -2.04862 D43 1.56488 0.00000 0.00000 -0.00087 -0.00087 1.56401 D44 1.95450 0.00000 0.00000 -0.00148 -0.00148 1.95302 D45 1.12451 -0.00000 0.00000 -0.00148 -0.00148 1.12304 D46 3.06308 -0.00001 0.00000 -0.00197 -0.00197 3.06111 D47 0.02231 -0.00001 0.00000 -0.00331 -0.00331 0.01900 D48 -0.21132 0.00000 0.00000 0.00141 0.00141 -0.20991 D49 3.03109 -0.00000 0.00000 0.00007 0.00007 3.03116 D50 0.29476 -0.00000 0.00000 -0.00195 -0.00195 0.29281 D51 -0.05405 -0.00001 0.00000 -0.00247 -0.00247 -0.05652 D52 0.78156 -0.00000 0.00000 -0.00233 -0.00233 0.77923 D53 1.11945 -0.00001 0.00000 0.00099 0.00099 1.12045 D54 -2.15720 0.00001 0.00000 0.00396 0.00397 -2.15323 D55 2.87157 0.00000 0.00000 0.00272 0.00272 2.87429 D56 -0.28965 0.00002 0.00000 -0.00133 -0.00133 -0.29098 D57 -0.73002 0.00002 0.00000 -0.00410 -0.00410 -0.73413 D58 -1.72900 -0.00001 0.00000 -0.00263 -0.00263 -1.73163 D59 0.38402 -0.00001 0.00000 -0.00280 -0.00279 0.38122 D60 2.39497 -0.00001 0.00000 -0.00281 -0.00281 2.39216 D61 -0.22962 0.00000 0.00000 -0.00233 -0.00233 -0.23195 D62 1.88340 0.00000 0.00000 -0.00249 -0.00249 1.88090 D63 -2.38884 0.00000 0.00000 -0.00251 -0.00251 -2.39135 D64 3.01959 -0.00000 0.00000 -0.00268 -0.00268 3.01691 D65 -1.15057 -0.00001 0.00000 -0.00284 -0.00284 -1.15342 D66 0.86038 -0.00001 0.00000 -0.00286 -0.00286 0.85752 D67 1.38964 -0.00001 0.00000 -0.00233 -0.00233 1.38731 D68 -2.78053 -0.00001 0.00000 -0.00249 -0.00249 -2.78302 D69 -0.76958 -0.00001 0.00000 -0.00251 -0.00251 -0.77209 D70 -1.11239 -0.00001 0.00000 0.00250 0.00250 -1.10989 D71 1.92424 -0.00000 0.00000 0.00284 0.00284 1.92709 D72 -2.86185 -0.00001 0.00000 0.00259 0.00258 -2.85926 D73 3.11766 -0.00001 0.00000 -0.00044 -0.00044 3.11723 D74 -1.06895 -0.00000 0.00000 -0.00034 -0.00034 -1.06930 D75 1.03197 -0.00001 0.00000 -0.00034 -0.00034 1.03163 D76 1.04459 0.00000 0.00000 -0.00025 -0.00025 1.04434 D77 3.14116 0.00000 0.00000 -0.00016 -0.00016 3.14100 D78 -1.04110 0.00000 0.00000 -0.00016 -0.00016 -1.04126 D79 -1.02131 -0.00000 0.00000 -0.00027 -0.00027 -1.02158 D80 1.07526 -0.00000 0.00000 -0.00017 -0.00017 1.07509 D81 -3.10700 -0.00000 0.00000 -0.00017 -0.00017 -3.10718 D82 -0.36928 0.00001 0.00000 0.00246 0.00246 -0.36682 D83 1.78808 0.00001 0.00000 0.00249 0.00250 1.79057 D84 -2.39714 0.00001 0.00000 0.00250 0.00250 -2.39463 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011782 0.001800 NO RMS Displacement 0.002284 0.001200 NO Predicted change in Energy=-1.921026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048107 0.074115 -0.007632 2 6 0 -0.014725 0.027008 1.496512 3 6 0 1.187764 -0.065061 2.188952 4 6 0 1.224922 -0.132621 3.580452 5 6 0 0.022987 -0.113111 4.285680 6 6 0 -1.201992 -0.020351 3.634128 7 6 0 -1.251143 0.054402 2.209378 8 8 0 -2.392912 0.112470 1.576191 9 6 0 -2.496735 -0.019762 4.402027 10 1 0 -3.019216 0.939033 4.320559 11 1 0 -3.184161 -0.774063 4.008568 12 1 0 -2.323246 -0.217429 5.463435 13 1 0 0.038147 -0.172935 5.371425 14 1 0 2.171639 -0.202296 4.104778 15 1 0 2.118335 -0.086910 1.626633 16 1 0 -0.695936 -0.710761 -0.409120 17 1 0 -0.455266 1.020484 -0.377614 18 1 0 0.954833 -0.048021 -0.425861 19 6 0 -3.281905 2.024636 1.171173 20 6 0 -4.397308 1.414998 0.383623 21 6 0 -4.192803 1.471853 -1.128727 22 1 0 -5.024641 0.991193 -1.652069 23 1 0 -4.126258 2.507439 -1.468279 24 1 0 -3.274191 0.951345 -1.410517 25 1 0 -4.463244 0.373603 0.713233 26 1 0 -5.333032 1.905115 0.660182 27 1 0 -2.339367 2.266158 0.720681 28 1 0 -3.371601 2.142932 2.233105 29 35 0 -3.858931 4.470773 0.952754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505252 0.000000 3 C 2.524228 1.390658 0.000000 4 C 3.812833 2.430023 1.393635 0.000000 5 C 4.297981 2.792939 2.399018 1.393691 0.000000 6 C 3.821360 2.445659 2.793111 2.430102 1.390574 7 C 2.522463 1.427465 2.441917 2.836498 2.441823 8 O 2.829854 2.381055 3.637064 4.143169 3.637139 9 C 5.044769 3.821594 4.298290 3.812933 2.524134 10 H 5.320602 4.223031 4.821891 4.439471 3.219195 11 H 5.165666 4.122798 4.788259 4.476019 3.286251 12 H 5.932439 4.596248 4.803400 4.017750 2.627318 13 H 5.385418 3.880428 3.385468 2.148871 1.087498 14 H 4.681409 3.411131 2.158062 1.084456 2.158098 15 H 2.718497 2.140060 1.087493 2.148880 3.385514 16 H 1.094031 2.154016 3.273413 4.465493 4.786980 17 H 1.094659 2.166430 3.234998 4.451850 4.822869 18 H 1.093491 2.154343 2.625222 4.016298 4.803248 19 C 3.956205 3.843283 5.037921 5.547059 5.019205 20 C 4.567997 4.729913 6.053331 6.650136 6.090991 21 C 4.515421 5.141575 6.505352 7.355437 7.042783 22 H 5.320817 5.995204 7.379911 8.227956 7.871143 23 H 4.968488 5.643335 6.944921 7.816312 7.562510 24 H 3.625636 4.464229 5.822225 6.806378 6.667167 25 H 4.483612 4.530229 5.856967 6.390027 5.755479 26 H 5.632848 5.701853 6.981369 7.462380 6.775279 27 H 3.253516 3.319588 4.475606 5.161064 4.893961 28 H 4.510712 4.035880 5.066063 5.302972 4.563553 29 Br 5.897061 5.900902 6.897181 7.344494 6.869474 6 7 8 9 10 6 C 0.000000 7 C 1.427557 0.000000 8 O 2.381394 1.306879 0.000000 9 C 1.505334 2.522838 2.830833 0.000000 10 H 2.166542 2.892359 2.933772 1.094948 0.000000 11 H 2.153435 2.767670 2.707116 1.093771 1.749070 12 H 2.154626 3.436886 3.901839 1.093506 1.768599 13 H 2.139959 3.422352 4.516116 2.718238 3.418809 14 H 3.411158 3.920953 5.227614 4.681388 5.319226 15 H 3.880598 3.422418 4.515932 5.385740 5.891029 16 H 4.132870 2.783928 2.738410 5.183386 5.521712 17 H 4.211296 2.873893 2.897640 5.300442 5.352878 18 H 4.597410 3.438213 3.904019 5.934866 6.268640 19 C 3.817611 3.013915 2.147261 3.903137 3.341582 20 C 4.778709 3.883678 2.671405 4.671005 4.198231 21 C 5.818626 4.669633 3.521947 5.974178 5.599636 22 H 6.601496 5.479748 4.256738 6.638104 6.300535 23 H 6.401220 5.273409 4.243721 6.595649 6.098859 24 H 5.539553 4.242743 3.225026 5.944171 5.736759 25 H 4.395747 3.557799 2.258133 4.198702 3.926542 26 H 5.442175 4.742043 3.563279 5.074558 4.436826 27 H 3.874264 2.879638 2.318003 4.336186 3.896483 28 H 3.368956 2.976385 2.347796 3.185413 2.435367 29 Br 5.866795 5.280530 4.640333 5.823914 4.951810 11 12 13 14 15 11 H 0.000000 12 H 1.779790 0.000000 13 H 3.549929 2.363604 0.000000 14 H 5.387092 4.695761 2.481340 0.000000 15 H 5.853397 5.870752 4.284630 2.481402 0.000000 16 H 5.070625 6.113788 5.851737 5.371852 3.528966 17 H 5.468626 6.256167 5.892296 5.337382 3.444814 18 H 6.109221 6.742278 5.870643 4.693730 2.359657 19 C 3.986613 4.936537 5.787415 6.580760 5.816241 20 C 4.404991 5.724599 6.860974 7.720991 6.801059 21 C 5.696780 7.057302 7.928319 8.408238 7.060610 22 H 6.208568 7.706406 8.735930 9.292585 7.933114 23 H 6.453810 7.663186 8.444420 8.835448 7.436671 24 H 5.687849 7.037155 7.630880 7.836226 6.275476 25 H 3.716508 5.243408 6.500767 7.473681 6.660597 26 H 4.796597 6.052706 7.440677 8.522119 7.773356 27 H 4.557064 5.353707 5.764648 6.155855 5.121404 28 H 3.419980 4.135865 5.180605 6.303235 5.956459 29 Br 6.107506 6.684595 7.501726 8.254732 7.546807 16 17 18 19 20 16 H 0.000000 17 H 1.748177 0.000000 18 H 1.778917 1.769861 0.000000 19 C 4.082518 3.375937 4.979596 0.000000 20 C 4.341365 4.034207 5.607237 1.495332 0.000000 21 C 4.184461 3.838892 5.413151 2.534728 1.527173 22 H 4.814483 4.743868 6.191741 3.475029 2.171912 23 H 4.821384 4.108135 5.782258 2.812959 2.167127 24 H 3.226886 3.003000 4.455662 2.795914 2.166866 25 H 4.077760 4.203843 5.552555 2.081149 1.094300 26 H 5.430366 5.064800 6.673192 2.117197 1.091915 27 H 3.583205 2.511532 4.185897 1.072219 2.252378 28 H 4.720604 4.071948 5.530680 1.072259 2.236637 29 Br 6.221537 5.025864 6.744806 2.522747 3.154604 21 22 23 24 25 21 C 0.000000 22 H 1.094018 0.000000 23 H 1.091862 1.771969 0.000000 24 H 1.092787 1.767487 1.775045 0.000000 25 H 2.161506 2.508234 3.070148 2.501589 0.000000 26 H 2.165187 2.505367 2.519810 3.071856 1.762066 27 H 2.736139 3.803443 2.835973 2.672945 2.844763 28 H 3.525143 4.376485 3.795078 3.834756 2.575310 29 Br 3.665727 4.500162 3.128505 4.279409 4.148418 26 27 28 29 26 H 0.000000 27 H 3.015965 0.000000 28 H 2.525442 1.835244 0.000000 29 Br 2.973411 2.687613 2.701043 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 -1.735912 2.420265 -0.773911 2 6 0 -2.376802 1.075369 -0.558740 3 6 0 -3.504137 0.690293 -1.276208 4 6 0 -4.116490 -0.543761 -1.065606 5 6 0 -3.582832 -1.402867 -0.106689 6 6 0 -2.456141 -1.059183 0.632328 7 6 0 -1.818231 0.200317 0.421026 8 8 0 -0.776050 0.554901 1.125341 9 6 0 -1.897522 -1.984411 1.680148 10 1 0 -0.907504 -2.362564 1.404874 11 1 0 -1.768705 -1.462691 2.632801 12 1 0 -2.554099 -2.845334 1.833361 13 1 0 -4.055992 -2.365504 0.072480 14 1 0 -4.994094 -0.829037 -1.635232 15 1 0 -3.915228 1.372815 -2.016350 16 1 0 -1.649718 2.967721 0.169363 17 1 0 -0.717392 2.329441 -1.164611 18 1 0 -2.315368 3.022099 -1.479423 19 6 0 1.191822 0.048152 0.431501 20 6 0 1.851028 0.799130 1.543929 21 6 0 2.343560 2.189415 1.147976 22 1 0 2.793543 2.701046 2.003910 23 1 0 3.092877 2.120145 0.356844 24 1 0 1.512533 2.802334 0.790336 25 1 0 1.101494 0.879739 2.337147 26 1 0 2.676069 0.199419 1.933716 27 1 0 0.897020 0.531886 -0.478855 28 1 0 0.911148 -0.978204 0.564002 29 35 0 3.220336 -0.774824 -0.822332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8374782 0.2455693 0.2314416 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 1035.5825591295 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.01D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000116 -0.000065 -0.000072 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. SCF Done: E(RB3LYP) = -3078.38705708 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0017 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 -0.000005410 -0.000013858 -0.000020078 2 6 0.000000158 0.000003815 -0.000001906 3 6 0.000002311 0.000008161 0.000000898 4 6 0.000000521 0.000003829 -0.000000513 5 6 -0.000000200 -0.000002066 0.000001492 6 6 -0.000002911 -0.000004986 -0.000002284 7 6 0.000014221 -0.000078974 -0.000019125 8 8 -0.000004395 0.000070999 0.000081391 9 6 0.000001845 0.000004494 -0.000000495 10 1 0.000000197 -0.000001247 -0.000001986 11 1 -0.000000653 -0.000001441 0.000002639 12 1 0.000000292 0.000000857 0.000000074 13 1 0.000000199 0.000000610 -0.000000293 14 1 0.000000153 0.000000641 -0.000000045 15 1 -0.000000359 -0.000000370 -0.000000009 16 1 -0.000006784 0.000003739 0.000003396 17 1 0.000018962 0.000009692 0.000046682 18 1 -0.000002719 -0.000008927 -0.000003516 19 6 0.000030137 -0.000065771 -0.000031466 20 6 -0.000016116 0.000021084 -0.000007102 21 6 -0.000004214 0.000001560 0.000001261 22 1 0.000000520 -0.000002311 0.000000955 23 1 -0.000000105 -0.000001689 -0.000000394 24 1 0.000001300 -0.000000054 -0.000000799 25 1 0.000024319 -0.000005295 -0.000008062 26 1 -0.000001483 -0.000004896 0.000006265 27 1 -0.000039581 0.000049959 -0.000059741 28 1 -0.000001754 0.000002052 -0.000002462 29 35 -0.000008449 0.000010393 0.000015224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081391 RMS 0.000020880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038214 RMS 0.000007826 Search for a saddle point. Step number 43 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 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01024 0.00057 0.00077 0.00129 0.00185 Eigenvalues --- 0.00598 0.00723 0.01454 0.01499 0.01687 Eigenvalues --- 0.01753 0.01913 0.02020 0.02164 0.02174 Eigenvalues --- 0.02185 0.02299 0.02501 0.03235 0.03558 Eigenvalues --- 0.03946 0.04580 0.04937 0.05272 0.05546 Eigenvalues --- 0.05604 0.06577 0.06795 0.07065 0.07102 Eigenvalues --- 0.07430 0.08254 0.09105 0.11365 0.11582 Eigenvalues --- 0.12269 0.13113 0.14455 0.15935 0.15995 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16113 0.18301 0.21451 Eigenvalues --- 0.22093 0.23561 0.24780 0.24941 0.28597 Eigenvalues --- 0.29659 0.30135 0.31176 0.31595 0.31707 Eigenvalues --- 0.32237 0.32779 0.34285 0.34290 0.34318 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35194 0.35202 0.35520 0.37097 Eigenvalues --- 0.39629 0.43765 0.44970 0.46618 0.46765 Eigenvalues --- 0.59581 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53560 -0.43604 0.24851 0.23818 0.23375 D71 D66 D64 D70 D65 1 0.23055 -0.19164 -0.18722 -0.18367 -0.17689 RFO step: Lambda0=8.799318808D-10 Lambda=-4.04843248D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198143 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84451 -0.00000 0.00000 -0.00002 -0.00002 2.84450 R2 2.06742 -0.00000 0.00000 -0.00002 -0.00002 2.06740 R3 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R4 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R5 2.62796 0.00000 0.00000 0.00001 0.00001 2.62797 R6 2.69752 -0.00001 0.00000 -0.00002 -0.00002 2.69750 R7 2.63359 0.00000 0.00000 -0.00001 -0.00001 2.63358 R8 2.05506 -0.00000 0.00000 -0.00000 -0.00000 2.05506 R9 2.63369 0.00000 0.00000 0.00000 0.00000 2.63370 R10 2.04932 -0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62780 0.00000 0.00000 -0.00001 -0.00001 2.62780 R12 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69769 -0.00000 0.00000 0.00000 0.00000 2.69769 R14 2.84467 -0.00000 0.00000 -0.00000 -0.00000 2.84466 R15 2.46964 -0.00000 0.00000 0.00002 0.00002 2.46966 R16 4.05773 0.00000 0.00000 -0.00018 -0.00018 4.05755 R17 4.26725 -0.00001 0.00000 -0.00198 -0.00198 4.26527 R18 4.38039 0.00002 0.00000 0.00052 0.00052 4.38091 R19 4.43669 -0.00000 0.00000 -0.00048 -0.00048 4.43621 R20 2.06915 -0.00000 0.00000 -0.00003 -0.00003 2.06912 R21 2.06693 0.00000 0.00000 0.00002 0.00002 2.06695 R22 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06642 R23 4.74611 0.00000 0.00000 0.00466 0.00466 4.75077 R24 2.82577 -0.00000 0.00000 -0.00002 -0.00002 2.82575 R25 2.02620 0.00000 0.00000 0.00003 0.00003 2.02623 R26 2.02628 0.00000 0.00000 -0.00004 -0.00004 2.02624 R27 4.76730 0.00001 0.00000 0.00047 0.00047 4.76777 R28 2.88594 -0.00000 0.00000 0.00002 0.00002 2.88596 R29 2.06793 -0.00000 0.00000 0.00001 0.00001 2.06794 R30 2.06342 0.00000 0.00000 0.00001 0.00001 2.06343 R31 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06740 R32 2.06332 -0.00000 0.00000 -0.00003 -0.00003 2.06329 R33 2.06507 0.00000 0.00000 0.00003 0.00003 2.06510 A1 1.93627 0.00000 0.00000 -0.00002 -0.00002 1.93625 A2 1.95308 0.00000 0.00000 0.00006 0.00006 1.95314 A3 1.93730 -0.00000 0.00000 -0.00002 -0.00002 1.93728 A4 1.85037 -0.00001 0.00000 0.00001 0.00001 1.85037 A5 1.89930 -0.00000 0.00000 0.00003 0.00003 1.89933 A6 1.88435 0.00001 0.00000 -0.00005 -0.00005 1.88430 A7 2.11625 0.00000 0.00000 -0.00002 -0.00002 2.11623 A8 2.07056 -0.00001 0.00000 0.00002 0.00002 2.07058 A9 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09621 A10 2.12166 -0.00000 0.00000 0.00000 0.00000 2.12166 A11 2.07577 0.00000 0.00000 -0.00000 -0.00000 2.07577 A12 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A13 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10498 0.00000 0.00000 0.00000 0.00000 2.10499 A15 2.10496 0.00000 0.00000 -0.00000 -0.00000 2.10496 A16 2.12181 -0.00000 0.00000 -0.00000 -0.00000 2.12181 A17 2.08565 0.00000 0.00000 0.00000 0.00000 2.08565 A18 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A19 2.09607 -0.00000 0.00000 0.00000 0.00000 2.09607 A20 2.11611 0.00000 0.00000 -0.00002 -0.00002 2.11610 A21 2.07086 0.00000 0.00000 0.00001 0.00001 2.07087 A22 2.05735 0.00000 0.00000 0.00000 0.00000 2.05736 A23 2.11254 -0.00001 0.00000 -0.00000 -0.00000 2.11254 A24 2.11292 0.00000 0.00000 -0.00000 -0.00000 2.11292 A25 2.08594 0.00004 0.00000 0.00036 0.00036 2.08630 A26 1.77207 0.00003 0.00000 -0.00003 -0.00003 1.77204 A27 1.84113 0.00003 0.00000 0.00076 0.00076 1.84189 A28 0.98286 -0.00000 0.00000 0.00023 0.00023 0.98309 A29 1.34148 -0.00001 0.00000 -0.00029 -0.00029 1.34119 A30 1.18611 0.00000 0.00000 0.00086 0.00086 1.18697 A31 0.80843 -0.00000 0.00000 0.00001 0.00001 0.80844 A32 1.95283 -0.00000 0.00000 -0.00000 -0.00000 1.95283 A33 1.93563 0.00000 0.00000 0.00004 0.00004 1.93567 A34 1.93758 -0.00000 0.00000 -0.00001 -0.00001 1.93757 A35 1.85169 -0.00000 0.00000 -0.00001 -0.00001 1.85168 A36 1.88201 0.00000 0.00000 0.00004 0.00004 1.88205 A37 1.90098 -0.00000 0.00000 -0.00005 -0.00005 1.90093 A38 2.16521 0.00002 0.00000 -0.00099 -0.00099 2.16422 A39 1.61592 0.00000 0.00000 0.00019 0.00019 1.61611 A40 2.91527 -0.00000 0.00000 -0.00004 -0.00004 2.91523 A41 2.12499 0.00000 0.00000 -0.00009 -0.00009 2.12491 A42 2.09923 0.00001 0.00000 0.00007 0.00007 2.09929 A43 1.75087 0.00000 0.00000 -0.00010 -0.00010 1.75077 A44 2.05419 -0.00001 0.00000 0.00006 0.00006 2.05425 A45 1.51705 -0.00001 0.00000 0.00003 0.00003 1.51707 A46 1.53042 0.00000 0.00000 -0.00032 -0.00032 1.53011 A47 1.98941 0.00000 0.00000 0.00017 0.00017 1.98958 A48 1.84865 -0.00001 0.00000 -0.00016 -0.00016 1.84849 A49 1.89952 0.00000 0.00000 0.00002 0.00002 1.89954 A50 1.91961 0.00000 0.00000 -0.00013 -0.00012 1.91948 A51 1.92716 -0.00000 0.00000 0.00004 0.00004 1.92720 A52 1.87469 0.00000 0.00000 0.00005 0.00005 1.87473 A53 1.93430 -0.00000 0.00000 -0.00006 -0.00006 1.93424 A54 1.92990 0.00000 0.00000 0.00004 0.00004 1.92994 A55 1.92858 0.00000 0.00000 0.00004 0.00004 1.92862 A56 1.89050 0.00000 0.00000 0.00010 0.00010 1.89059 A57 1.88235 -0.00000 0.00000 -0.00007 -0.00007 1.88228 A58 1.89688 -0.00000 0.00000 -0.00004 -0.00004 1.89684 A59 1.74154 0.00001 0.00000 0.00120 0.00120 1.74274 A60 1.28481 -0.00002 0.00000 -0.00047 -0.00047 1.28435 A61 2.39125 -0.00003 0.00000 -0.00124 -0.00124 2.39002 A62 3.11355 0.00003 0.00000 -0.00032 -0.00032 3.11324 A63 3.27368 -0.00002 0.00000 -0.00254 -0.00254 3.27114 D1 2.18761 0.00000 0.00000 0.00091 0.00091 2.18852 D2 -0.93446 -0.00000 0.00000 0.00097 0.00097 -0.93348 D3 -2.03288 -0.00001 0.00000 0.00094 0.00094 -2.03194 D4 1.12824 -0.00001 0.00000 0.00100 0.00100 1.12924 D5 0.07359 0.00000 0.00000 0.00090 0.00090 0.07449 D6 -3.04847 0.00000 0.00000 0.00096 0.00096 -3.04751 D7 -0.64611 -0.00001 0.00000 -0.00086 -0.00086 -0.64697 D8 1.46707 -0.00001 0.00000 -0.00085 -0.00085 1.46623 D9 -2.78308 -0.00002 0.00000 -0.00084 -0.00084 -2.78392 D10 -3.12175 0.00000 0.00000 0.00001 0.00001 -3.12175 D11 0.01725 -0.00000 0.00000 0.00001 0.00001 0.01726 D12 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D13 3.13903 0.00000 0.00000 -0.00005 -0.00005 3.13898 D14 3.11829 -0.00000 0.00000 -0.00003 -0.00003 3.11826 D15 0.00583 -0.00001 0.00000 0.00005 0.00005 0.00588 D16 -0.00400 -0.00000 0.00000 0.00002 0.00002 -0.00397 D17 -3.11646 -0.00001 0.00000 0.00011 0.00011 -3.11635 D18 0.00532 0.00000 0.00000 0.00004 0.00004 0.00536 D19 -3.13964 -0.00000 0.00000 0.00002 0.00002 -3.13962 D20 -3.13367 0.00000 0.00000 0.00004 0.00004 -3.13363 D21 0.00456 0.00000 0.00000 0.00002 0.00002 0.00458 D22 -0.00670 -0.00000 0.00000 0.00001 0.00001 -0.00670 D23 3.13345 -0.00000 0.00000 0.00001 0.00001 3.13346 D24 3.13826 -0.00000 0.00000 0.00002 0.00002 3.13828 D25 -0.00477 0.00000 0.00000 0.00002 0.00002 -0.00475 D26 0.00271 0.00000 0.00000 -0.00003 -0.00003 0.00268 D27 3.12610 0.00000 0.00000 -0.00012 -0.00012 3.12598 D28 -3.13746 -0.00000 0.00000 -0.00003 -0.00003 -3.13749 D29 -0.01407 0.00000 0.00000 -0.00012 -0.00012 -0.01418 D30 0.00267 0.00000 0.00000 0.00001 0.00001 0.00268 D31 3.11512 0.00001 0.00000 -0.00007 -0.00007 3.11505 D32 -3.12120 -0.00000 0.00000 0.00010 0.00010 -3.12110 D33 -0.00874 0.00001 0.00000 0.00002 0.00002 -0.00872 D34 1.98633 0.00000 0.00000 0.00159 0.00159 1.98792 D35 -2.23308 0.00000 0.00000 0.00160 0.00160 -2.23148 D36 -0.11717 0.00000 0.00000 0.00155 0.00155 -0.11561 D37 -1.17320 0.00000 0.00000 0.00150 0.00150 -1.17170 D38 0.89057 0.00000 0.00000 0.00151 0.00151 0.89208 D39 3.00648 0.00000 0.00000 0.00147 0.00147 3.00795 D40 -1.60764 0.00001 0.00000 -0.00057 -0.00057 -1.60821 D41 -1.21863 0.00001 0.00000 -0.00096 -0.00096 -1.21959 D42 -2.04862 0.00000 0.00000 -0.00099 -0.00099 -2.04960 D43 1.56401 0.00000 0.00000 -0.00049 -0.00049 1.56353 D44 1.95302 0.00000 0.00000 -0.00088 -0.00088 1.95214 D45 1.12304 -0.00000 0.00000 -0.00090 -0.00090 1.12213 D46 3.06111 -0.00000 0.00000 -0.00129 -0.00129 3.05983 D47 0.01900 -0.00001 0.00000 -0.00347 -0.00347 0.01553 D48 -0.20991 0.00000 0.00000 0.00157 0.00158 -0.20834 D49 3.03116 -0.00001 0.00000 -0.00061 -0.00061 3.03055 D50 0.29281 -0.00000 0.00000 -0.00217 -0.00217 0.29064 D51 -0.05652 -0.00000 0.00000 -0.00275 -0.00275 -0.05927 D52 0.77923 -0.00000 0.00000 -0.00260 -0.00260 0.77664 D53 1.12045 -0.00001 0.00000 0.00018 0.00018 1.12062 D54 -2.15323 0.00001 0.00000 0.00272 0.00272 -2.15051 D55 2.87429 0.00000 0.00000 0.00126 0.00126 2.87554 D56 -0.29098 0.00002 0.00000 0.00049 0.00049 -0.29049 D57 -0.73413 0.00002 0.00000 -0.00064 -0.00064 -0.73477 D58 -1.73163 -0.00001 0.00000 -0.00294 -0.00294 -1.73457 D59 0.38122 -0.00001 0.00000 -0.00311 -0.00311 0.37812 D60 2.39216 -0.00001 0.00000 -0.00313 -0.00313 2.38903 D61 -0.23195 0.00001 0.00000 -0.00240 -0.00240 -0.23435 D62 1.88090 0.00000 0.00000 -0.00257 -0.00257 1.87834 D63 -2.39135 0.00000 0.00000 -0.00259 -0.00259 -2.39393 D64 3.01691 -0.00000 0.00000 -0.00286 -0.00286 3.01405 D65 -1.15342 -0.00000 0.00000 -0.00303 -0.00303 -1.15645 D66 0.85752 -0.00000 0.00000 -0.00305 -0.00305 0.85447 D67 1.38731 -0.00000 0.00000 -0.00245 -0.00245 1.38486 D68 -2.78302 -0.00000 0.00000 -0.00261 -0.00261 -2.78564 D69 -0.77209 -0.00001 0.00000 -0.00264 -0.00264 -0.77472 D70 -1.10989 -0.00001 0.00000 0.00073 0.00073 -1.10916 D71 1.92709 -0.00000 0.00000 0.00118 0.00118 1.92827 D72 -2.85926 -0.00001 0.00000 0.00083 0.00083 -2.85843 D73 3.11723 -0.00000 0.00000 -0.00049 -0.00049 3.11673 D74 -1.06930 -0.00000 0.00000 -0.00039 -0.00039 -1.06969 D75 1.03163 -0.00000 0.00000 -0.00039 -0.00039 1.03123 D76 1.04434 0.00000 0.00000 -0.00031 -0.00031 1.04403 D77 3.14100 0.00000 0.00000 -0.00020 -0.00020 3.14080 D78 -1.04126 0.00000 0.00000 -0.00021 -0.00021 -1.04147 D79 -1.02158 0.00000 0.00000 -0.00031 -0.00031 -1.02189 D80 1.07509 0.00000 0.00000 -0.00021 -0.00021 1.07488 D81 -3.10718 0.00000 0.00000 -0.00021 -0.00021 -3.10739 D82 -0.36682 0.00000 0.00000 0.00274 0.00274 -0.36407 D83 1.79057 0.00000 0.00000 0.00277 0.00277 1.79334 D84 -2.39463 0.00000 0.00000 0.00278 0.00278 -2.39186 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011060 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-2.019728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048244 0.072455 -0.007406 2 6 0 -0.014657 0.026171 1.496752 3 6 0 1.187928 -0.065813 2.189046 4 6 0 1.225301 -0.132623 3.580571 5 6 0 0.023485 -0.112480 4.285986 6 6 0 -1.201577 -0.019827 3.634582 7 6 0 -1.250943 0.054191 2.209801 8 8 0 -2.392815 0.112072 1.576762 9 6 0 -2.496189 -0.018704 4.402700 10 1 0 -3.019309 0.939582 4.319584 11 1 0 -3.183215 -0.774175 4.010758 12 1 0 -2.322378 -0.214372 5.464423 13 1 0 0.038808 -0.171712 5.371760 14 1 0 2.172088 -0.202221 4.104780 15 1 0 2.118399 -0.088194 1.626583 16 1 0 -0.697053 -0.711898 -0.408308 17 1 0 -0.454331 1.019077 -0.377919 18 1 0 0.954493 -0.051074 -0.425720 19 6 0 -3.282636 2.023661 1.171355 20 6 0 -4.396926 1.413743 0.382467 21 6 0 -4.193055 1.474768 -1.129820 22 1 0 -5.023864 0.993240 -1.653999 23 1 0 -4.129147 2.511305 -1.466910 24 1 0 -3.273258 0.957198 -1.413216 25 1 0 -4.460401 0.371352 0.709414 26 1 0 -5.333647 1.901080 0.660584 27 1 0 -2.339956 2.266252 0.721700 28 1 0 -3.373368 2.141486 2.233233 29 35 0 -3.861629 4.469695 0.954106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505244 0.000000 3 C 2.524211 1.390663 0.000000 4 C 3.812814 2.430024 1.393629 0.000000 5 C 4.297971 2.792938 2.399013 1.393692 0.000000 6 C 3.821357 2.445652 2.793103 2.430099 1.390571 7 C 2.522463 1.427454 2.441909 2.836493 2.441821 8 O 2.829871 2.381053 3.637066 4.143173 3.637144 9 C 5.044777 3.821589 4.298278 3.812920 2.524118 10 H 5.319960 4.222634 4.821914 4.439874 3.219714 11 H 5.166281 4.123171 4.788246 4.475674 3.285805 12 H 5.932526 4.596287 4.803375 4.017662 2.627198 13 H 5.385408 3.880426 3.385463 2.148872 1.087497 14 H 4.681388 3.411133 2.158058 1.084456 2.158098 15 H 2.718468 2.140062 1.087493 2.148876 3.385510 16 H 1.094023 2.153987 3.273657 4.465664 4.786948 17 H 1.094660 2.166464 3.234704 4.451654 4.822939 18 H 1.093493 2.154325 2.625207 4.016261 4.803199 19 C 3.957016 3.843896 5.038605 5.547556 5.019408 20 C 4.567503 4.729827 6.053379 6.650455 6.091539 21 C 4.517272 5.143570 6.507167 7.357314 7.044821 22 H 5.321269 5.996216 7.380850 8.229238 7.872850 23 H 4.973119 5.646964 6.948297 7.819049 7.564682 24 H 3.627642 4.466901 5.824519 6.809013 6.670355 25 H 4.479988 4.528100 5.855258 6.389424 5.755970 26 H 5.632545 5.701413 6.981103 7.462042 6.774719 27 H 3.255193 3.320494 4.476337 5.161280 4.893706 28 H 4.511961 4.037065 5.067498 5.304210 4.564292 29 Br 5.899333 5.902420 6.898836 7.345510 6.869633 6 7 8 9 10 6 C 0.000000 7 C 1.427557 0.000000 8 O 2.381400 1.306889 0.000000 9 C 1.505332 2.522847 2.830850 0.000000 10 H 2.166528 2.891751 2.932634 1.094932 0.000000 11 H 2.153471 2.768269 2.708228 1.093782 1.749058 12 H 2.154614 3.436957 3.901979 1.093505 1.768610 13 H 2.139956 3.422349 4.516119 2.718216 3.419668 14 H 3.411154 3.920948 5.227618 4.681372 5.319818 15 H 3.880590 3.422408 4.515931 5.385728 5.891063 16 H 4.132610 2.783555 2.737706 5.182972 5.520256 17 H 4.211635 2.874350 2.898474 5.300989 5.352754 18 H 4.597355 3.438167 3.903975 5.934803 6.268207 19 C 3.817609 3.014126 2.147163 3.902736 3.340047 20 C 4.779291 3.883908 2.671544 4.671935 4.198041 21 C 5.820848 4.671951 3.524683 5.976503 5.600009 22 H 6.603429 5.481396 4.258720 6.640540 6.301176 23 H 6.403321 5.276331 4.246776 6.596955 6.097997 24 H 5.543168 4.246343 3.229457 5.948202 5.738450 25 H 4.396540 3.557017 2.257085 4.201266 3.928481 26 H 5.441374 4.741260 3.562082 5.073477 4.434966 27 H 3.873880 2.879862 2.318279 4.335343 3.894400 28 H 3.369232 2.976917 2.347543 3.184721 2.433679 29 Br 5.866569 5.281015 4.640473 5.822624 4.949510 11 12 13 14 15 11 H 0.000000 12 H 1.779765 0.000000 13 H 3.549186 2.363389 0.000000 14 H 5.386580 4.695637 2.481341 0.000000 15 H 5.853372 5.870727 4.284626 2.481400 0.000000 16 H 5.070800 6.113770 5.851707 5.372123 3.529385 17 H 5.470196 6.256514 5.892366 5.337063 3.444273 18 H 6.109487 6.742280 5.870588 4.693699 2.359662 19 C 3.987478 4.935719 5.787491 6.581303 5.817073 20 C 4.407332 5.725451 6.861665 7.721327 6.800963 21 C 5.701145 7.059509 7.930327 8.410016 7.062227 22 H 6.212988 7.708975 8.737795 9.293783 7.933703 23 H 6.457090 7.664014 8.446173 8.838128 7.440358 24 H 5.694318 7.041213 7.634142 7.838644 6.277196 25 H 3.720525 5.246363 6.501944 7.473112 6.658302 26 H 4.796354 6.051425 7.440089 8.521879 7.773246 27 H 4.557761 5.352311 5.764135 6.156065 5.122417 28 H 3.420063 4.134639 5.181137 6.304580 5.958103 29 Br 6.107499 6.682271 7.501449 8.255864 7.548994 16 17 18 19 20 16 H 0.000000 17 H 1.748174 0.000000 18 H 1.778931 1.769829 0.000000 19 C 4.082139 3.377683 4.980807 0.000000 20 C 4.339670 4.034600 5.606829 1.495321 0.000000 21 C 4.186181 3.840711 5.414905 2.534867 1.527186 22 H 4.814617 4.744436 6.191931 3.475093 2.171882 23 H 4.825862 4.113017 5.787336 2.813329 2.167151 24 H 3.229947 3.003667 4.457089 2.795969 2.166920 25 H 4.072532 4.201242 5.548698 2.081020 1.094305 26 H 5.428461 5.065978 6.673205 2.117206 1.091922 27 H 3.584052 2.513998 4.188074 1.072234 2.252326 28 H 4.720402 4.074149 5.532425 1.072241 2.236652 29 Br 6.222509 5.028989 6.748059 2.522996 3.154703 21 22 23 24 25 21 C 0.000000 22 H 1.094019 0.000000 23 H 1.091844 1.772016 0.000000 24 H 1.092803 1.767455 1.775015 0.000000 25 H 2.161430 2.507979 3.070100 2.501616 0.000000 26 H 2.165234 2.505481 2.519807 3.071932 1.762104 27 H 2.736521 3.803665 2.837476 2.672554 2.843780 28 H 3.525127 4.376435 3.794605 3.835251 2.576245 29 Br 3.663629 4.498748 3.125407 4.276451 4.149074 26 27 28 29 26 H 0.000000 27 H 3.016500 0.000000 28 H 2.524622 1.835276 0.000000 29 Br 2.975025 2.687873 2.700949 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 -1.737703 2.420915 -0.772282 2 6 0 -2.377925 1.075603 -0.557782 3 6 0 -3.505458 0.690608 -1.274995 4 6 0 -4.117220 -0.543838 -1.065012 5 6 0 -3.582785 -1.403424 -0.106956 6 6 0 -2.455906 -1.059817 0.631804 7 6 0 -1.818580 0.200080 0.421104 8 8 0 -0.776265 0.554607 1.125268 9 6 0 -1.896549 -1.985526 1.678802 10 1 0 -0.905847 -2.361909 1.403628 11 1 0 -1.769014 -1.464826 2.632199 12 1 0 -2.552000 -2.847555 1.830603 13 1 0 -4.055473 -2.366381 0.071727 14 1 0 -4.994971 -0.829051 -1.634442 15 1 0 -3.917172 1.373516 -2.014433 16 1 0 -1.650441 2.967317 0.171496 17 1 0 -0.719675 2.330884 -1.164446 18 1 0 -2.318261 3.023358 -1.476373 19 6 0 1.191724 0.048691 0.431454 20 6 0 1.850892 0.801085 1.542932 21 6 0 2.346112 2.189774 1.144687 22 1 0 2.795472 2.702586 2.000243 23 1 0 3.096502 2.117693 0.354849 24 1 0 1.516563 2.803200 0.784445 25 1 0 1.100451 0.884673 2.334990 26 1 0 2.674461 0.200878 1.935079 27 1 0 0.896733 0.531405 -0.479399 28 1 0 0.911661 -0.977682 0.564953 29 35 0 3.220615 -0.775139 -0.821709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8376972 0.2455457 0.2313486 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 1035.5496775814 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000060 -0.000029 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. SCF Done: E(RB3LYP) = -3078.38705737 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0017 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 -0.000001240 -0.000017865 -0.000026338 2 6 0.000003140 0.000004159 -0.000001927 3 6 0.000002249 0.000009057 0.000000631 4 6 0.000001143 0.000003392 -0.000000426 5 6 -0.000000330 0.000001577 0.000002194 6 6 -0.000003205 -0.000005866 -0.000002180 7 6 0.000008079 -0.000081567 -0.000011656 8 8 0.000005061 0.000072302 0.000075043 9 6 0.000001793 0.000004359 -0.000000591 10 1 0.000001131 -0.000000458 0.000000064 11 1 -0.000001443 0.000000112 0.000001087 12 1 0.000000156 -0.000001117 -0.000000369 13 1 0.000000215 0.000000507 -0.000000302 14 1 0.000000232 0.000000583 -0.000000114 15 1 -0.000000351 -0.000000488 -0.000000022 16 1 -0.000006705 0.000002989 0.000003189 17 1 0.000012051 0.000015915 0.000049939 18 1 -0.000003294 -0.000009010 -0.000003795 19 6 0.000027008 -0.000060971 -0.000046563 20 6 -0.000009905 0.000016952 -0.000005809 21 6 -0.000001236 -0.000002930 0.000001784 22 1 -0.000000035 -0.000001081 0.000000796 23 1 0.000000645 -0.000001480 -0.000000385 24 1 0.000000805 -0.000000767 -0.000000684 25 1 0.000011760 -0.000001457 0.000000132 26 1 -0.000001722 -0.000002005 0.000000843 27 1 -0.000036226 0.000047164 -0.000053540 28 1 0.000000360 -0.000001182 -0.000000061 29 35 -0.000010138 0.000009174 0.000019059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081567 RMS 0.000020396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038193 RMS 0.000007638 Search for a saddle point. Step number 44 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01021 0.00043 0.00072 0.00111 0.00146 Eigenvalues --- 0.00579 0.00723 0.01405 0.01498 0.01679 Eigenvalues --- 0.01741 0.01874 0.02018 0.02164 0.02174 Eigenvalues --- 0.02184 0.02297 0.02490 0.03229 0.03558 Eigenvalues --- 0.03937 0.04553 0.04933 0.05272 0.05546 Eigenvalues --- 0.05604 0.06576 0.06781 0.07065 0.07102 Eigenvalues --- 0.07395 0.08234 0.09066 0.11354 0.11580 Eigenvalues --- 0.12239 0.13110 0.14444 0.15933 0.15994 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16075 0.18300 0.21449 Eigenvalues --- 0.22093 0.23561 0.24780 0.24941 0.28596 Eigenvalues --- 0.29658 0.30129 0.31175 0.31595 0.31707 Eigenvalues --- 0.32237 0.32778 0.34285 0.34290 0.34318 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35194 0.35202 0.35520 0.37090 Eigenvalues --- 0.39629 0.43765 0.44969 0.46618 0.46765 Eigenvalues --- 0.59580 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53685 -0.43658 0.24424 0.23409 0.22938 D71 D66 D64 D70 D65 1 0.22677 -0.19733 -0.19262 -0.18871 -0.18247 RFO step: Lambda0=1.085573314D-09 Lambda=-5.89866053D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239764 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84450 -0.00000 0.00000 -0.00005 -0.00005 2.84445 R2 2.06740 0.00000 0.00000 -0.00006 -0.00006 2.06735 R3 2.06861 0.00001 0.00000 -0.00001 -0.00001 2.06860 R4 2.06640 -0.00000 0.00000 0.00000 0.00000 2.06640 R5 2.62797 0.00000 0.00000 0.00000 0.00000 2.62798 R6 2.69750 -0.00000 0.00000 -0.00005 -0.00005 2.69745 R7 2.63358 0.00000 0.00000 -0.00002 -0.00002 2.63356 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.63370 0.00000 0.00000 -0.00000 -0.00000 2.63369 R10 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62780 0.00000 0.00000 -0.00001 -0.00001 2.62779 R12 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69769 -0.00000 0.00000 0.00001 0.00001 2.69770 R14 2.84466 -0.00000 0.00000 -0.00000 -0.00000 2.84466 R15 2.46966 -0.00000 0.00000 0.00003 0.00003 2.46969 R16 4.05755 0.00000 0.00000 -0.00006 -0.00006 4.05749 R17 4.26527 -0.00000 0.00000 -0.00109 -0.00110 4.26418 R18 4.38091 0.00002 0.00000 0.00111 0.00111 4.38202 R19 4.43621 -0.00000 0.00000 -0.00071 -0.00071 4.43550 R20 2.06912 -0.00000 0.00000 -0.00003 -0.00003 2.06909 R21 2.06695 0.00000 0.00000 0.00003 0.00003 2.06697 R22 2.06642 -0.00000 0.00000 -0.00000 -0.00000 2.06642 R23 4.75077 -0.00000 0.00000 -0.00011 -0.00011 4.75066 R24 2.82575 -0.00000 0.00000 -0.00003 -0.00003 2.82572 R25 2.02623 0.00000 0.00000 0.00004 0.00003 2.02626 R26 2.02624 0.00001 0.00000 -0.00006 -0.00006 2.02618 R27 4.76777 0.00001 0.00000 0.00066 0.00066 4.76843 R28 2.88596 -0.00000 0.00000 0.00003 0.00003 2.88599 R29 2.06794 -0.00000 0.00000 0.00000 0.00000 2.06794 R30 2.06343 0.00000 0.00000 0.00001 0.00001 2.06344 R31 2.06740 -0.00000 0.00000 0.00000 0.00000 2.06740 R32 2.06329 -0.00000 0.00000 -0.00003 -0.00003 2.06326 R33 2.06510 0.00000 0.00000 0.00003 0.00003 2.06513 A1 1.93625 0.00000 0.00000 -0.00009 -0.00009 1.93616 A2 1.95314 0.00000 0.00000 -0.00000 -0.00001 1.95313 A3 1.93728 -0.00000 0.00000 0.00002 0.00002 1.93730 A4 1.85037 -0.00001 0.00000 0.00009 0.00009 1.85046 A5 1.89933 -0.00000 0.00000 0.00015 0.00015 1.89947 A6 1.88430 0.00001 0.00000 -0.00015 -0.00015 1.88414 A7 2.11623 0.00000 0.00000 -0.00001 -0.00001 2.11622 A8 2.07058 -0.00000 0.00000 0.00001 0.00001 2.07059 A9 2.09621 0.00000 0.00000 0.00001 0.00001 2.09622 A10 2.12166 -0.00000 0.00000 0.00001 0.00001 2.12167 A11 2.07577 0.00000 0.00000 -0.00001 -0.00001 2.07576 A12 2.08575 0.00000 0.00000 -0.00000 -0.00000 2.08575 A13 2.07324 0.00000 0.00000 -0.00001 -0.00001 2.07323 A14 2.10499 -0.00000 0.00000 0.00000 0.00000 2.10499 A15 2.10496 -0.00000 0.00000 0.00000 0.00000 2.10496 A16 2.12181 -0.00000 0.00000 -0.00002 -0.00002 2.12179 A17 2.08565 0.00000 0.00000 0.00001 0.00001 2.08566 A18 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A19 2.09607 -0.00000 0.00000 0.00002 0.00002 2.09610 A20 2.11610 0.00000 0.00000 0.00000 0.00000 2.11610 A21 2.07087 0.00000 0.00000 -0.00003 -0.00003 2.07085 A22 2.05736 0.00000 0.00000 -0.00002 -0.00002 2.05734 A23 2.11254 -0.00001 0.00000 0.00017 0.00017 2.11271 A24 2.11292 0.00000 0.00000 -0.00016 -0.00015 2.11276 A25 2.08630 0.00004 0.00000 -0.00018 -0.00018 2.08613 A26 1.77204 0.00003 0.00000 0.00069 0.00069 1.77274 A27 1.84189 0.00003 0.00000 -0.00101 -0.00100 1.84089 A28 0.98309 -0.00000 0.00000 0.00012 0.00012 0.98321 A29 1.34119 -0.00000 0.00000 -0.00050 -0.00050 1.34069 A30 1.18697 -0.00000 0.00000 0.00078 0.00078 1.18775 A31 0.80844 -0.00000 0.00000 0.00002 0.00002 0.80846 A32 1.95283 -0.00000 0.00000 -0.00002 -0.00002 1.95281 A33 1.93567 0.00000 0.00000 0.00005 0.00005 1.93572 A34 1.93757 -0.00000 0.00000 -0.00001 -0.00001 1.93756 A35 1.85168 -0.00000 0.00000 -0.00005 -0.00005 1.85163 A36 1.88205 0.00000 0.00000 0.00008 0.00008 1.88213 A37 1.90093 -0.00000 0.00000 -0.00006 -0.00006 1.90087 A38 2.16422 0.00002 0.00000 -0.00184 -0.00185 2.16237 A39 1.61611 0.00000 0.00000 0.00035 0.00035 1.61646 A40 2.91523 -0.00000 0.00000 -0.00021 -0.00021 2.91502 A41 2.12491 0.00000 0.00000 -0.00036 -0.00035 2.12455 A42 2.09929 0.00001 0.00000 0.00019 0.00019 2.09949 A43 1.75077 0.00000 0.00000 -0.00007 -0.00007 1.75070 A44 2.05425 -0.00001 0.00000 0.00023 0.00023 2.05448 A45 1.51707 -0.00001 0.00000 -0.00012 -0.00012 1.51695 A46 1.53011 -0.00000 0.00000 -0.00041 -0.00041 1.52970 A47 1.98958 0.00000 0.00000 0.00009 0.00009 1.98967 A48 1.84849 -0.00001 0.00000 -0.00010 -0.00010 1.84839 A49 1.89954 0.00000 0.00000 0.00004 0.00004 1.89958 A50 1.91948 0.00000 0.00000 -0.00009 -0.00009 1.91940 A51 1.92720 -0.00000 0.00000 0.00006 0.00006 1.92725 A52 1.87473 0.00000 0.00000 -0.00001 -0.00001 1.87472 A53 1.93424 -0.00000 0.00000 -0.00004 -0.00004 1.93420 A54 1.92994 0.00000 0.00000 0.00002 0.00002 1.92996 A55 1.92862 0.00000 0.00000 0.00003 0.00003 1.92865 A56 1.89059 0.00000 0.00000 0.00008 0.00008 1.89067 A57 1.88228 0.00000 0.00000 -0.00005 -0.00005 1.88223 A58 1.89684 -0.00000 0.00000 -0.00005 -0.00005 1.89679 A59 1.74274 0.00001 0.00000 0.00100 0.00100 1.74374 A60 1.28435 -0.00002 0.00000 0.00143 0.00143 1.28578 A61 2.39002 -0.00002 0.00000 0.00269 0.00268 2.39269 A62 3.11324 0.00003 0.00000 0.00019 0.00019 3.11343 A63 3.27114 -0.00002 0.00000 0.00049 0.00049 3.27163 D1 2.18852 0.00000 0.00000 0.00380 0.00380 2.19232 D2 -0.93348 -0.00000 0.00000 0.00368 0.00368 -0.92980 D3 -2.03194 -0.00001 0.00000 0.00385 0.00385 -2.02809 D4 1.12924 -0.00001 0.00000 0.00373 0.00373 1.13297 D5 0.07449 0.00000 0.00000 0.00366 0.00366 0.07815 D6 -3.04751 0.00000 0.00000 0.00354 0.00354 -3.04397 D7 -0.64697 -0.00001 0.00000 -0.00613 -0.00613 -0.65310 D8 1.46623 -0.00002 0.00000 -0.00618 -0.00618 1.46004 D9 -2.78392 -0.00002 0.00000 -0.00605 -0.00604 -2.78996 D10 -3.12175 0.00000 0.00000 -0.00015 -0.00015 -3.12190 D11 0.01726 -0.00000 0.00000 -0.00021 -0.00021 0.01704 D12 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D13 3.13898 0.00000 0.00000 -0.00009 -0.00009 3.13889 D14 3.11826 -0.00000 0.00000 0.00009 0.00009 3.11836 D15 0.00588 -0.00001 0.00000 0.00017 0.00017 0.00605 D16 -0.00397 -0.00000 0.00000 -0.00003 -0.00003 -0.00400 D17 -3.11635 -0.00001 0.00000 0.00005 0.00005 -3.11631 D18 0.00536 -0.00000 0.00000 0.00002 0.00002 0.00538 D19 -3.13962 -0.00000 0.00000 -0.00001 -0.00001 -3.13963 D20 -3.13363 0.00000 0.00000 0.00008 0.00008 -3.13355 D21 0.00458 0.00000 0.00000 0.00005 0.00005 0.00463 D22 -0.00670 -0.00000 0.00000 0.00004 0.00004 -0.00666 D23 3.13346 -0.00000 0.00000 0.00001 0.00001 3.13347 D24 3.13828 -0.00000 0.00000 0.00007 0.00007 3.13835 D25 -0.00475 0.00000 0.00000 0.00004 0.00004 -0.00471 D26 0.00268 0.00000 0.00000 -0.00009 -0.00009 0.00258 D27 3.12598 0.00000 0.00000 -0.00012 -0.00012 3.12586 D28 -3.13749 -0.00000 0.00000 -0.00006 -0.00006 -3.13755 D29 -0.01418 0.00000 0.00000 -0.00009 -0.00009 -0.01428 D30 0.00268 0.00000 0.00000 0.00008 0.00008 0.00276 D31 3.11505 0.00001 0.00000 0.00002 0.00002 3.11507 D32 -3.12110 -0.00000 0.00000 0.00011 0.00011 -3.12098 D33 -0.00872 0.00001 0.00000 0.00005 0.00005 -0.00868 D34 1.98792 -0.00000 0.00000 0.00201 0.00201 1.98994 D35 -2.23148 -0.00000 0.00000 0.00197 0.00197 -2.22951 D36 -0.11561 -0.00000 0.00000 0.00192 0.00192 -0.11369 D37 -1.17170 0.00000 0.00000 0.00198 0.00198 -1.16972 D38 0.89208 0.00000 0.00000 0.00194 0.00194 0.89402 D39 3.00795 0.00000 0.00000 0.00189 0.00189 3.00984 D40 -1.60821 0.00001 0.00000 0.00078 0.00079 -1.60742 D41 -1.21959 0.00001 0.00000 0.00149 0.00149 -1.21810 D42 -2.04960 0.00000 0.00000 0.00136 0.00136 -2.04824 D43 1.56353 0.00000 0.00000 0.00086 0.00086 1.56439 D44 1.95214 0.00000 0.00000 0.00156 0.00156 1.95371 D45 1.12213 -0.00000 0.00000 0.00143 0.00143 1.12357 D46 3.05983 -0.00000 0.00000 0.00201 0.00201 3.06184 D47 0.01553 -0.00001 0.00000 -0.00103 -0.00103 0.01450 D48 -0.20834 0.00000 0.00000 0.00149 0.00149 -0.20685 D49 3.03055 -0.00001 0.00000 -0.00156 -0.00155 3.02900 D50 0.29064 -0.00000 0.00000 -0.00206 -0.00206 0.28858 D51 -0.05927 -0.00000 0.00000 -0.00269 -0.00269 -0.06196 D52 0.77664 -0.00000 0.00000 -0.00246 -0.00246 0.77418 D53 1.12062 -0.00001 0.00000 -0.00246 -0.00246 1.11817 D54 -2.15051 0.00001 0.00000 -0.00295 -0.00295 -2.15347 D55 2.87554 0.00000 0.00000 -0.00450 -0.00449 2.87105 D56 -0.29049 0.00002 0.00000 0.00577 0.00577 -0.28472 D57 -0.73477 0.00002 0.00000 0.01091 0.01091 -0.72386 D58 -1.73457 -0.00000 0.00000 -0.00276 -0.00276 -1.73733 D59 0.37812 -0.00000 0.00000 -0.00288 -0.00288 0.37524 D60 2.38903 -0.00000 0.00000 -0.00293 -0.00293 2.38611 D61 -0.23435 0.00001 0.00000 -0.00182 -0.00182 -0.23617 D62 1.87834 0.00001 0.00000 -0.00194 -0.00194 1.87639 D63 -2.39393 0.00001 0.00000 -0.00199 -0.00199 -2.39592 D64 3.01405 0.00000 0.00000 -0.00257 -0.00257 3.01148 D65 -1.15645 0.00000 0.00000 -0.00269 -0.00269 -1.15914 D66 0.85447 -0.00000 0.00000 -0.00274 -0.00274 0.85173 D67 1.38486 -0.00000 0.00000 -0.00209 -0.00209 1.38277 D68 -2.78564 -0.00000 0.00000 -0.00221 -0.00221 -2.78784 D69 -0.77472 -0.00000 0.00000 -0.00226 -0.00225 -0.77698 D70 -1.10916 -0.00001 0.00000 -0.00590 -0.00590 -1.11506 D71 1.92827 -0.00000 0.00000 -0.00516 -0.00517 1.92310 D72 -2.85843 -0.00000 0.00000 -0.00572 -0.00572 -2.86415 D73 3.11673 -0.00000 0.00000 -0.00037 -0.00038 3.11636 D74 -1.06969 -0.00000 0.00000 -0.00029 -0.00029 -1.06997 D75 1.03123 -0.00000 0.00000 -0.00031 -0.00031 1.03092 D76 1.04403 0.00000 0.00000 -0.00025 -0.00025 1.04378 D77 3.14080 0.00000 0.00000 -0.00016 -0.00016 3.14064 D78 -1.04147 0.00000 0.00000 -0.00019 -0.00019 -1.04165 D79 -1.02189 0.00000 0.00000 -0.00021 -0.00021 -1.02210 D80 1.07488 0.00000 0.00000 -0.00012 -0.00012 1.07476 D81 -3.10739 0.00000 0.00000 -0.00015 -0.00015 -3.10754 D82 -0.36407 0.00000 0.00000 0.00261 0.00261 -0.36146 D83 1.79334 0.00000 0.00000 0.00261 0.00261 1.79595 D84 -2.39186 0.00000 0.00000 0.00262 0.00262 -2.38924 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011054 0.001800 NO RMS Displacement 0.002395 0.001200 NO Predicted change in Energy=-2.944026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046336 0.072750 -0.006749 2 6 0 -0.013570 0.026208 1.497391 3 6 0 1.188664 -0.065606 2.190322 4 6 0 1.225322 -0.132477 3.581855 5 6 0 0.023131 -0.112598 4.286634 6 6 0 -1.201592 -0.020193 3.634567 7 6 0 -1.250224 0.053951 2.209760 8 8 0 -2.391889 0.111614 1.576294 9 6 0 -2.496629 -0.019511 4.401962 10 1 0 -3.020923 0.937956 4.317004 11 1 0 -3.182521 -0.776465 4.010859 12 1 0 -2.323159 -0.213335 5.464078 13 1 0 0.037884 -0.171870 5.372413 14 1 0 2.171845 -0.201951 4.106557 15 1 0 2.119431 -0.087860 1.628345 16 1 0 -0.697755 -0.709262 -0.407908 17 1 0 -0.448846 1.020860 -0.377342 18 1 0 0.956151 -0.054164 -0.424653 19 6 0 -3.280944 2.023232 1.169517 20 6 0 -4.397003 1.413477 0.383037 21 6 0 -4.197235 1.475810 -1.129758 22 1 0 -5.029065 0.993983 -1.652039 23 1 0 -4.134996 2.512632 -1.466240 24 1 0 -3.277799 0.959161 -1.416052 25 1 0 -4.458983 0.370763 0.709243 26 1 0 -5.333267 1.900005 0.664112 27 1 0 -2.339097 2.264995 0.717632 28 1 0 -3.369715 2.142354 2.231383 29 35 0 -3.858976 4.469779 0.951424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505216 0.000000 3 C 2.524181 1.390666 0.000000 4 C 3.812783 2.430027 1.393621 0.000000 5 C 4.297944 2.792936 2.398999 1.393690 0.000000 6 C 3.821314 2.445623 2.793067 2.430082 1.390567 7 C 2.522423 1.427429 2.441894 2.836500 2.441839 8 O 2.830045 2.381159 3.637141 4.143196 3.637105 9 C 5.044718 3.821545 4.298239 3.812907 2.524115 10 H 5.318984 4.222046 4.821880 4.440368 3.220380 11 H 5.167010 4.123597 4.788207 4.475248 3.285267 12 H 5.932598 4.596323 4.803353 4.017588 2.627090 13 H 5.385380 3.880423 3.385452 2.148874 1.087496 14 H 4.681354 3.411136 2.158053 1.084456 2.158097 15 H 2.718432 2.140060 1.087494 2.148866 3.385496 16 H 1.093992 2.153878 3.274702 4.466444 4.786900 17 H 1.094653 2.166430 3.233380 4.450648 4.822879 18 H 1.093494 2.154314 2.625317 4.016304 4.803141 19 C 3.956094 3.843350 5.038123 5.547332 5.019472 20 C 4.569222 4.730833 6.054225 6.650786 6.091351 21 C 4.523239 5.148427 6.512050 7.361387 7.047825 22 H 5.327593 6.000890 7.385568 8.232856 7.875090 23 H 4.979988 5.652571 6.954071 7.823866 7.568184 24 H 3.635137 4.473672 5.831413 6.815340 6.675735 25 H 4.480281 4.527868 5.854906 6.388778 5.755060 26 H 5.633876 5.701284 6.980582 7.460516 6.772314 27 H 3.253832 3.320883 4.477232 5.163015 4.896003 28 H 4.509695 4.034914 5.065135 5.302169 4.562924 29 Br 5.898152 5.901741 6.898061 7.345068 6.869684 6 7 8 9 10 6 C 0.000000 7 C 1.427563 0.000000 8 O 2.381316 1.306906 0.000000 9 C 1.505330 2.522829 2.830646 0.000000 10 H 2.166503 2.890902 2.930873 1.094917 0.000000 11 H 2.153514 2.768992 2.709407 1.093795 1.749022 12 H 2.154606 3.437035 3.901945 1.093504 1.768650 13 H 2.139957 3.422366 4.516046 2.718224 3.420804 14 H 3.411142 3.920954 5.227640 4.681368 5.320575 15 H 3.880554 3.422387 4.516028 5.385688 5.891046 16 H 4.131619 2.782069 2.735139 5.181366 5.516813 17 H 4.212580 2.875799 2.901524 5.302597 5.353442 18 H 4.597203 3.438010 3.903926 5.934568 6.267753 19 C 3.817821 3.013967 2.147131 3.903415 3.339477 20 C 4.778965 3.884256 2.671927 4.670827 4.194736 21 C 5.823289 4.675355 3.527468 5.977288 5.598233 22 H 6.605021 5.484231 4.260917 6.640130 6.298035 23 H 6.406114 5.280151 4.249744 6.597862 6.096448 24 H 5.547840 4.251704 3.233777 5.951245 5.738847 25 H 4.395562 3.556411 2.256505 4.199919 3.925005 26 H 5.438888 4.740061 3.561197 5.069771 4.429006 27 H 3.876146 2.881112 2.318865 4.337979 3.896331 28 H 3.368426 2.975590 2.347167 3.185491 2.433525 29 Br 5.866924 5.280960 4.640734 5.823738 4.950075 11 12 13 14 15 11 H 0.000000 12 H 1.779737 0.000000 13 H 3.548291 2.363185 0.000000 14 H 5.385950 4.695536 2.481348 0.000000 15 H 5.853310 5.870707 4.284617 2.481391 0.000000 16 H 5.069919 6.112945 5.851672 5.373302 3.531148 17 H 5.473542 6.257673 5.892300 5.335601 3.442105 18 H 6.109344 6.742133 5.870523 4.693785 2.359906 19 C 3.990140 4.935872 5.787696 6.581076 5.816467 20 C 4.408163 5.724013 6.861153 7.721656 6.802111 21 C 5.703361 7.060032 7.932800 8.414218 7.067706 22 H 6.213905 7.708350 8.739342 9.297569 7.939288 23 H 6.459410 7.664395 8.449062 8.843148 7.446937 24 H 5.698495 7.044308 7.639126 7.845127 6.284481 25 H 3.721042 5.245128 6.500878 7.472458 6.658124 26 H 4.794780 6.047035 7.437071 8.520291 7.773292 27 H 4.561489 5.354542 5.766743 6.157859 5.122870 28 H 3.423606 4.134594 5.180099 6.302455 5.955522 29 Br 6.110713 6.682390 7.501704 8.255346 7.547957 16 17 18 19 20 16 H 0.000000 17 H 1.748202 0.000000 18 H 1.779000 1.769726 0.000000 19 C 4.077703 3.379098 4.980957 0.000000 20 C 4.337747 4.039836 5.609153 1.495306 0.000000 21 C 4.188313 3.850134 5.421751 2.534941 1.527201 22 H 4.817588 4.754365 6.199024 3.475120 2.171868 23 H 4.828591 4.122959 5.795958 2.813562 2.167168 24 H 3.233670 3.014250 4.464979 2.795966 2.166966 25 H 4.069560 4.205294 5.548870 2.080933 1.094306 26 H 5.426368 5.071005 6.675400 2.117227 1.091926 27 H 3.578694 2.513939 4.188314 1.072252 2.252113 28 H 4.715607 4.073657 5.531034 1.072208 2.236731 29 Br 6.218004 5.028882 6.748711 2.523347 3.154920 21 22 23 24 25 21 C 0.000000 22 H 1.094019 0.000000 23 H 1.091830 1.772055 0.000000 24 H 1.092818 1.767437 1.774987 0.000000 25 H 2.161381 2.507797 3.070065 2.501657 0.000000 26 H 2.165290 2.505588 2.519834 3.072006 1.762099 27 H 2.736483 3.803517 2.838287 2.671886 2.842904 28 H 3.525101 4.376433 3.794097 3.835646 2.577198 29 Br 3.661911 4.497587 3.122773 4.274009 4.149771 26 27 28 29 26 H 0.000000 27 H 3.016809 0.000000 28 H 2.524006 1.835390 0.000000 29 Br 2.976546 2.688079 2.700848 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 -1.737151 2.420822 -0.773457 2 6 0 -2.377831 1.075867 -0.558274 3 6 0 -3.505377 0.690829 -1.275446 4 6 0 -4.117484 -0.543355 -1.064983 5 6 0 -3.583403 -1.402630 -0.106456 6 6 0 -2.456570 -1.058928 0.632322 7 6 0 -1.818847 0.200685 0.421087 8 8 0 -0.776551 0.555108 1.125362 9 6 0 -1.897665 -1.984204 1.679943 10 1 0 -0.906164 -2.359408 1.406098 11 1 0 -1.772010 -1.463567 2.633639 12 1 0 -2.552412 -2.846947 1.830709 13 1 0 -4.056349 -2.365389 0.072607 14 1 0 -4.995247 -0.828593 -1.634383 15 1 0 -3.916859 1.373532 -2.015204 16 1 0 -1.646399 2.966084 0.170614 17 1 0 -0.720502 2.330310 -1.169056 18 1 0 -2.319377 3.024455 -1.475148 19 6 0 1.191302 0.049366 0.431134 20 6 0 1.851063 0.798825 1.544223 21 6 0 2.350941 2.186459 1.148070 22 1 0 2.800201 2.697225 2.004902 23 1 0 3.102475 2.112958 0.359471 24 1 0 1.523785 2.802601 0.786915 25 1 0 1.099627 0.883937 2.335174 26 1 0 2.672225 0.195825 1.937143 27 1 0 0.897657 0.534433 -0.478925 28 1 0 0.910131 -0.976971 0.562305 29 35 0 3.219936 -0.774965 -0.822821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8376848 0.2454759 0.2313738 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 1035.5199282972 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000141 -0.000037 0.000155 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. SCF Done: E(RB3LYP) = -3078.38705779 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0017 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 0.000006545 -0.000030192 -0.000034489 2 6 0.000001516 0.000006734 -0.000002449 3 6 0.000004877 0.000002730 0.000003084 4 6 0.000003514 0.000004871 -0.000002592 5 6 -0.000003745 0.000001450 0.000005216 6 6 -0.000003951 -0.000004589 -0.000002109 7 6 -0.000000348 -0.000091823 0.000018854 8 8 0.000013193 0.000098737 0.000051890 9 6 0.000002227 0.000004291 -0.000000225 10 1 0.000001733 -0.000000795 0.000001791 11 1 -0.000001993 0.000001422 -0.000000127 12 1 0.000000206 -0.000002376 -0.000000624 13 1 0.000000024 0.000000647 -0.000000446 14 1 0.000000359 0.000001228 -0.000000195 15 1 -0.000001032 0.000000100 -0.000000266 16 1 -0.000004067 0.000000214 0.000001099 17 1 -0.000001877 0.000032970 0.000037316 18 1 -0.000003235 -0.000007144 -0.000004612 19 6 0.000027878 -0.000065175 -0.000082359 20 6 -0.000009818 0.000010645 -0.000000375 21 6 0.000000080 -0.000005688 0.000002839 22 1 -0.000000222 -0.000001190 0.000000784 23 1 0.000001306 -0.000001910 -0.000000293 24 1 0.000001417 -0.000001817 -0.000000234 25 1 0.000004999 -0.000002291 0.000007387 26 1 -0.000002367 0.000002722 -0.000004680 27 1 -0.000028303 0.000037092 -0.000024820 28 1 0.000005384 -0.000000054 0.000011978 29 35 -0.000014299 0.000009194 0.000018655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098737 RMS 0.000022022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045074 RMS 0.000008857 Search for a saddle point. Step number 45 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01021 0.00019 0.00072 0.00105 0.00143 Eigenvalues --- 0.00570 0.00721 0.01383 0.01498 0.01675 Eigenvalues --- 0.01737 0.01864 0.02017 0.02164 0.02174 Eigenvalues --- 0.02184 0.02297 0.02487 0.03227 0.03558 Eigenvalues --- 0.03934 0.04547 0.04931 0.05272 0.05546 Eigenvalues --- 0.05603 0.06575 0.06774 0.07065 0.07102 Eigenvalues --- 0.07380 0.08227 0.09052 0.11350 0.11579 Eigenvalues --- 0.12227 0.13108 0.14436 0.15932 0.15993 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16062 0.18303 0.21448 Eigenvalues --- 0.22093 0.23561 0.24780 0.24941 0.28595 Eigenvalues --- 0.29658 0.30127 0.31175 0.31595 0.31707 Eigenvalues --- 0.32239 0.32777 0.34285 0.34290 0.34318 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35194 0.35202 0.35520 0.37087 Eigenvalues --- 0.39629 0.43765 0.44969 0.46618 0.46765 Eigenvalues --- 0.59578 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53758 -0.43690 0.24239 0.23236 0.22751 D71 D66 D70 D64 D65 1 0.21940 -0.20003 -0.19689 -0.19518 -0.18515 RFO step: Lambda0=5.860681135D-09 Lambda=-1.62485055D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01045740 RMS(Int)= 0.00007469 Iteration 2 RMS(Cart)= 0.00010078 RMS(Int)= 0.00003426 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84445 0.00002 0.00000 0.00001 0.00006 2.84451 R2 2.06735 0.00000 0.00000 -0.00009 -0.00009 2.06725 R3 2.06860 0.00002 0.00000 0.00004 0.00008 2.06867 R4 2.06640 -0.00000 0.00000 -0.00001 -0.00001 2.06639 R5 2.62798 0.00000 0.00000 -0.00001 -0.00001 2.62797 R6 2.69745 0.00001 0.00000 0.00000 0.00003 2.69748 R7 2.63356 0.00000 0.00000 0.00001 0.00002 2.63358 R8 2.05506 -0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.63369 0.00001 0.00000 0.00002 0.00003 2.63372 R10 2.04932 0.00000 0.00000 -0.00000 -0.00000 2.04932 R11 2.62779 0.00000 0.00000 -0.00002 -0.00002 2.62778 R12 2.05507 -0.00000 0.00000 0.00000 0.00000 2.05507 R13 2.69770 -0.00000 0.00000 0.00004 0.00003 2.69773 R14 2.84466 -0.00000 0.00000 -0.00003 -0.00003 2.84464 R15 2.46969 0.00000 0.00000 0.00000 -0.00001 2.46968 R16 4.05749 -0.00000 0.00000 0.00036 0.00037 4.05785 R17 4.26418 -0.00000 0.00000 0.00018 0.00017 4.26435 R18 4.38202 0.00001 0.00000 0.00223 0.00213 4.38415 R19 4.43550 -0.00000 0.00000 -0.00056 -0.00051 4.43499 R20 2.06909 -0.00000 0.00000 -0.00003 -0.00003 2.06907 R21 2.06697 0.00000 0.00000 0.00005 0.00005 2.06702 R22 2.06642 -0.00000 0.00000 0.00000 0.00000 2.06642 R23 4.75066 -0.00001 0.00000 -0.01828 -0.01830 4.73236 R24 2.82572 -0.00000 0.00000 -0.00001 -0.00001 2.82571 R25 2.02626 -0.00001 0.00000 -0.00007 -0.00008 2.02618 R26 2.02618 0.00002 0.00000 0.00002 0.00005 2.02622 R27 4.76843 0.00001 0.00000 0.00021 0.00021 4.76864 R28 2.88599 -0.00000 0.00000 0.00001 0.00001 2.88600 R29 2.06794 -0.00001 0.00000 -0.00004 -0.00004 2.06789 R30 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R31 2.06740 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R32 2.06326 -0.00000 0.00000 0.00002 0.00002 2.06328 R33 2.06513 0.00000 0.00000 0.00001 0.00001 2.06513 A1 1.93616 0.00000 0.00000 -0.00010 -0.00010 1.93606 A2 1.95313 0.00000 0.00000 -0.00035 -0.00037 1.95276 A3 1.93730 -0.00000 0.00000 0.00016 0.00017 1.93747 A4 1.85046 -0.00001 0.00000 0.00035 0.00035 1.85081 A5 1.89947 -0.00000 0.00000 0.00024 0.00024 1.89971 A6 1.88414 0.00001 0.00000 -0.00028 -0.00027 1.88388 A7 2.11622 0.00000 0.00000 0.00007 0.00008 2.11630 A8 2.07059 0.00000 0.00000 -0.00004 -0.00003 2.07056 A9 2.09622 -0.00001 0.00000 -0.00003 -0.00004 2.09617 A10 2.12167 -0.00000 0.00000 0.00004 0.00004 2.12171 A11 2.07576 -0.00000 0.00000 -0.00003 -0.00003 2.07573 A12 2.08575 0.00000 0.00000 -0.00001 -0.00001 2.08574 A13 2.07323 0.00000 0.00000 0.00000 0.00001 2.07324 A14 2.10499 -0.00000 0.00000 -0.00001 -0.00001 2.10497 A15 2.10496 -0.00000 0.00000 0.00001 0.00000 2.10496 A16 2.12179 -0.00000 0.00000 -0.00005 -0.00005 2.12175 A17 2.08566 0.00000 0.00000 0.00002 0.00002 2.08568 A18 2.07573 0.00000 0.00000 0.00003 0.00002 2.07576 A19 2.09610 -0.00000 0.00000 0.00005 0.00004 2.09613 A20 2.11610 -0.00000 0.00000 0.00011 0.00012 2.11622 A21 2.07085 0.00000 0.00000 -0.00016 -0.00016 2.07069 A22 2.05734 0.00001 0.00000 -0.00001 0.00000 2.05734 A23 2.11271 -0.00002 0.00000 0.00043 0.00037 2.11307 A24 2.11276 0.00001 0.00000 -0.00042 -0.00038 2.11239 A25 2.08613 0.00005 0.00000 0.00084 0.00082 2.08695 A26 1.77274 0.00004 0.00000 0.00509 0.00502 1.77776 A27 1.84089 0.00003 0.00000 -0.00388 -0.00385 1.83704 A28 0.98321 -0.00000 0.00000 -0.00001 -0.00001 0.98320 A29 1.34069 -0.00000 0.00000 -0.00029 -0.00024 1.34045 A30 1.18775 0.00000 0.00000 0.00008 0.00007 1.18781 A31 0.80846 -0.00000 0.00000 -0.00011 -0.00013 0.80833 A32 1.95281 0.00000 0.00000 -0.00010 -0.00010 1.95271 A33 1.93572 0.00000 0.00000 0.00011 0.00011 1.93583 A34 1.93756 -0.00000 0.00000 0.00002 0.00002 1.93758 A35 1.85163 -0.00000 0.00000 -0.00020 -0.00020 1.85143 A36 1.88213 0.00000 0.00000 0.00026 0.00026 1.88239 A37 1.90087 -0.00000 0.00000 -0.00010 -0.00010 1.90077 A38 2.16237 0.00002 0.00000 -0.00020 -0.00034 2.16203 A39 1.61646 0.00000 0.00000 -0.00022 -0.00022 1.61623 A40 2.91502 -0.00000 0.00000 0.00022 0.00025 2.91527 A41 2.12455 0.00001 0.00000 -0.00060 -0.00047 2.12408 A42 2.09949 0.00001 0.00000 0.00044 0.00041 2.09990 A43 1.75070 -0.00000 0.00000 0.00006 0.00004 1.75074 A44 2.05448 -0.00001 0.00000 0.00019 0.00009 2.05457 A45 1.51695 -0.00001 0.00000 -0.00027 -0.00023 1.51672 A46 1.52970 0.00000 0.00000 -0.00011 -0.00010 1.52959 A47 1.98967 0.00000 0.00000 -0.00028 -0.00027 1.98940 A48 1.84839 -0.00000 0.00000 0.00016 0.00017 1.84856 A49 1.89958 0.00000 0.00000 0.00010 0.00010 1.89967 A50 1.91940 -0.00000 0.00000 0.00002 0.00001 1.91941 A51 1.92725 -0.00000 0.00000 0.00008 0.00008 1.92734 A52 1.87472 0.00000 0.00000 -0.00008 -0.00008 1.87464 A53 1.93420 -0.00000 0.00000 0.00007 0.00007 1.93427 A54 1.92996 0.00000 0.00000 0.00000 0.00000 1.92996 A55 1.92865 -0.00000 0.00000 -0.00009 -0.00009 1.92856 A56 1.89067 0.00000 0.00000 -0.00003 -0.00003 1.89064 A57 1.88223 0.00000 0.00000 0.00006 0.00006 1.88230 A58 1.89679 -0.00000 0.00000 -0.00001 -0.00001 1.89678 A59 1.74374 0.00001 0.00000 -0.00020 -0.00020 1.74354 A60 1.28578 -0.00001 0.00000 0.00563 0.00563 1.29141 A61 2.39269 -0.00002 0.00000 0.01263 0.01243 2.40512 A62 3.11343 0.00004 0.00000 0.00480 0.00478 3.11821 A63 3.27163 -0.00001 0.00000 0.00975 0.00971 3.28134 D1 2.19232 -0.00000 0.00000 0.00671 0.00672 2.19904 D2 -0.92980 -0.00000 0.00000 0.00633 0.00632 -0.92348 D3 -2.02809 -0.00001 0.00000 0.00685 0.00684 -2.02124 D4 1.13297 -0.00001 0.00000 0.00647 0.00645 1.13943 D5 0.07815 -0.00000 0.00000 0.00637 0.00637 0.08452 D6 -3.04397 -0.00000 0.00000 0.00599 0.00597 -3.03800 D7 -0.65310 -0.00001 0.00000 -0.01758 -0.01758 -0.67068 D8 1.46004 -0.00001 0.00000 -0.01769 -0.01769 1.44235 D9 -2.78996 -0.00002 0.00000 -0.01737 -0.01737 -2.80733 D10 -3.12190 0.00000 0.00000 -0.00048 -0.00049 -3.12239 D11 0.01704 -0.00000 0.00000 -0.00050 -0.00052 0.01653 D12 -0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00015 D13 3.13889 0.00000 0.00000 -0.00012 -0.00012 3.13877 D14 3.11836 -0.00000 0.00000 0.00040 0.00042 3.11877 D15 0.00605 -0.00001 0.00000 0.00052 0.00053 0.00658 D16 -0.00400 -0.00000 0.00000 0.00002 0.00003 -0.00397 D17 -3.11631 -0.00001 0.00000 0.00014 0.00014 -3.11617 D18 0.00538 0.00000 0.00000 0.00005 0.00005 0.00543 D19 -3.13963 -0.00000 0.00000 0.00001 0.00001 -3.13962 D20 -3.13355 0.00000 0.00000 0.00008 0.00007 -3.13348 D21 0.00463 0.00000 0.00000 0.00003 0.00003 0.00466 D22 -0.00666 -0.00000 0.00000 0.00006 0.00006 -0.00659 D23 3.13347 -0.00000 0.00000 0.00003 0.00003 3.13350 D24 3.13835 -0.00000 0.00000 0.00011 0.00011 3.13846 D25 -0.00471 0.00000 0.00000 0.00008 0.00008 -0.00463 D26 0.00258 0.00000 0.00000 -0.00013 -0.00013 0.00246 D27 3.12586 0.00000 0.00000 -0.00002 -0.00002 3.12584 D28 -3.13755 -0.00000 0.00000 -0.00010 -0.00010 -3.13765 D29 -0.01428 0.00000 0.00000 0.00001 0.00001 -0.01427 D30 0.00276 0.00000 0.00000 0.00009 0.00008 0.00284 D31 3.11507 0.00001 0.00000 -0.00002 -0.00002 3.11505 D32 -3.12098 -0.00000 0.00000 -0.00002 -0.00003 -3.12101 D33 -0.00868 0.00001 0.00000 -0.00013 -0.00013 -0.00880 D34 1.98994 -0.00000 0.00000 0.00373 0.00373 1.99367 D35 -2.22951 -0.00000 0.00000 0.00348 0.00349 -2.22602 D36 -0.11369 -0.00000 0.00000 0.00345 0.00345 -0.11024 D37 -1.16972 -0.00000 0.00000 0.00384 0.00384 -1.16588 D38 0.89402 -0.00000 0.00000 0.00359 0.00359 0.89762 D39 3.00984 -0.00000 0.00000 0.00356 0.00356 3.01340 D40 -1.60742 0.00001 0.00000 0.00528 0.00533 -1.60209 D41 -1.21810 0.00001 0.00000 0.00929 0.00927 -1.20884 D42 -2.04824 0.00000 0.00000 0.00854 0.00860 -2.03964 D43 1.56439 0.00000 0.00000 0.00540 0.00544 1.56983 D44 1.95371 0.00000 0.00000 0.00941 0.00937 1.96308 D45 1.12357 -0.00000 0.00000 0.00866 0.00871 1.13228 D46 3.06184 0.00001 0.00000 0.01197 0.01191 3.07375 D47 0.01450 -0.00001 0.00000 0.00911 0.00909 0.02359 D48 -0.20685 0.00000 0.00000 -0.00028 -0.00029 -0.20713 D49 3.02900 -0.00002 0.00000 -0.00314 -0.00310 3.02589 D50 0.28858 -0.00000 0.00000 0.00039 0.00040 0.28898 D51 -0.06196 0.00000 0.00000 0.00043 0.00049 -0.06148 D52 0.77418 0.00000 0.00000 0.00041 0.00043 0.77460 D53 1.11817 -0.00000 0.00000 -0.01019 -0.01017 1.10800 D54 -2.15347 0.00001 0.00000 -0.01994 -0.01987 -2.17334 D55 2.87105 0.00000 0.00000 -0.02031 -0.02018 2.85087 D56 -0.28472 0.00003 0.00000 0.01911 0.01907 -0.26566 D57 -0.72386 0.00002 0.00000 0.04162 0.04166 -0.68220 D58 -1.73733 0.00000 0.00000 0.00058 0.00061 -1.73672 D59 0.37524 -0.00000 0.00000 0.00056 0.00058 0.37582 D60 2.38611 -0.00000 0.00000 0.00060 0.00062 2.38673 D61 -0.23617 0.00001 0.00000 0.00167 0.00162 -0.23455 D62 1.87639 0.00001 0.00000 0.00164 0.00159 1.87799 D63 -2.39592 0.00001 0.00000 0.00168 0.00164 -2.39429 D64 3.01148 0.00000 0.00000 0.00126 0.00126 3.01274 D65 -1.15914 0.00000 0.00000 0.00124 0.00123 -1.15791 D66 0.85173 0.00000 0.00000 0.00128 0.00127 0.85300 D67 1.38277 0.00000 0.00000 0.00126 0.00127 1.38404 D68 -2.78784 0.00000 0.00000 0.00123 0.00124 -2.78660 D69 -0.77698 0.00000 0.00000 0.00127 0.00128 -0.77569 D70 -1.11506 0.00000 0.00000 -0.02309 -0.02317 -1.13823 D71 1.92310 0.00001 0.00000 -0.02268 -0.02280 1.90030 D72 -2.86415 0.00001 0.00000 -0.02296 -0.02305 -2.88720 D73 3.11636 -0.00000 0.00000 -0.00021 -0.00021 3.11615 D74 -1.06997 -0.00000 0.00000 -0.00020 -0.00020 -1.07017 D75 1.03092 -0.00000 0.00000 -0.00027 -0.00027 1.03065 D76 1.04378 0.00000 0.00000 -0.00025 -0.00025 1.04353 D77 3.14064 0.00000 0.00000 -0.00025 -0.00025 3.14039 D78 -1.04165 0.00000 0.00000 -0.00031 -0.00032 -1.04197 D79 -1.02210 0.00000 0.00000 -0.00022 -0.00022 -1.02232 D80 1.07476 0.00000 0.00000 -0.00021 -0.00021 1.07455 D81 -3.10754 0.00000 0.00000 -0.00028 -0.00028 -3.10782 D82 -0.36146 0.00000 0.00000 -0.00055 -0.00056 -0.36203 D83 1.79595 0.00000 0.00000 -0.00077 -0.00078 1.79517 D84 -2.38924 0.00000 0.00000 -0.00071 -0.00072 -2.38996 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.038254 0.001800 NO RMS Displacement 0.010490 0.001200 NO Predicted change in Energy=-8.176333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038910 0.081908 -0.004859 2 6 0 -0.009619 0.029867 1.499205 3 6 0 1.190964 -0.064305 2.194672 4 6 0 1.224381 -0.135673 3.586072 5 6 0 0.020548 -0.118011 4.288133 6 6 0 -1.202623 -0.023512 3.633475 7 6 0 -1.247938 0.055317 2.208794 8 8 0 -2.388359 0.114976 1.573291 9 6 0 -2.499550 -0.025252 4.397643 10 1 0 -3.025341 0.931252 4.311293 11 1 0 -3.183231 -0.783322 4.004768 12 1 0 -2.328406 -0.219005 5.460151 13 1 0 0.032760 -0.180758 5.373750 14 1 0 2.169683 -0.206929 4.112731 15 1 0 2.123039 -0.084859 1.634800 16 1 0 -0.694591 -0.694396 -0.410010 17 1 0 -0.434359 1.034149 -0.372573 18 1 0 0.963577 -0.049746 -0.421275 19 6 0 -3.273259 2.027641 1.161384 20 6 0 -4.398604 1.416912 0.389031 21 6 0 -4.211250 1.467487 -1.125794 22 1 0 -5.049309 0.985288 -1.637667 23 1 0 -4.147679 2.501594 -1.470314 24 1 0 -3.296261 0.945087 -1.415881 25 1 0 -4.462277 0.376877 0.723288 26 1 0 -5.330407 1.909430 0.674463 27 1 0 -2.335046 2.263227 0.698904 28 1 0 -3.351510 2.154047 2.223259 29 35 0 -3.844519 4.474944 0.932912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505249 0.000000 3 C 2.524263 1.390662 0.000000 4 C 3.812876 2.430056 1.393629 0.000000 5 C 4.298055 2.793008 2.399027 1.393705 0.000000 6 C 3.821362 2.445653 2.793040 2.430057 1.390559 7 C 2.522442 1.427445 2.441874 2.836500 2.441874 8 O 2.830470 2.381415 3.637280 4.143188 3.636961 9 C 5.044626 3.821484 4.298197 3.812939 2.524182 10 H 5.316891 4.220773 4.821664 4.441218 3.221635 11 H 5.168412 4.124432 4.788216 4.474573 3.284378 12 H 5.932847 4.596499 4.803462 4.017638 2.627055 13 H 5.385495 3.880497 3.385488 2.148903 1.087498 14 H 4.681437 3.411151 2.158051 1.084455 2.158113 15 H 2.718513 2.140041 1.087494 2.148866 3.385518 16 H 1.093943 2.153797 3.276690 4.468030 4.787085 17 H 1.094695 2.166227 3.230947 4.448682 4.822508 18 H 1.093488 2.154459 2.625852 4.016744 4.803383 19 C 3.950571 3.841429 5.037182 5.548676 5.022903 20 C 4.576496 4.734931 6.057855 6.652033 6.089982 21 C 4.537042 5.158593 6.523480 7.370067 7.052129 22 H 5.346611 6.012593 7.397937 8.240339 7.876282 23 H 4.988429 5.661362 6.965419 7.834618 7.576025 24 H 3.653272 4.487468 5.847234 6.828160 6.683350 25 H 4.492592 4.533060 5.858220 6.387200 5.748805 26 H 5.639260 5.702959 6.981041 7.458228 6.767706 27 H 3.244329 3.322046 4.481904 5.173005 4.909346 28 H 4.497954 4.025498 5.055291 5.295173 4.560343 29 Br 5.887346 5.897954 6.895861 7.347843 6.876881 6 7 8 9 10 6 C 0.000000 7 C 1.427579 0.000000 8 O 2.381073 1.306899 0.000000 9 C 1.505316 2.522714 2.830016 0.000000 10 H 2.166406 2.889105 2.927236 1.094903 0.000000 11 H 2.153598 2.770235 2.711244 1.093820 1.748900 12 H 2.154612 3.437148 3.901643 1.093505 1.768808 13 H 2.139966 3.422406 4.515835 2.718375 3.423064 14 H 3.411125 3.920954 5.227632 4.681444 5.321951 15 H 3.880526 3.422367 4.516241 5.385646 5.890833 16 H 4.130127 2.779639 2.730827 5.178721 5.510520 17 H 4.213940 2.878104 2.906782 5.304932 5.353726 18 H 4.597185 3.437892 3.903960 5.934292 6.266661 19 C 3.821779 3.014807 2.147324 3.909779 3.344468 20 C 4.776560 3.884865 2.671814 4.664248 4.184000 21 C 5.824565 4.679201 3.526652 5.972147 5.590693 22 H 6.603000 5.487307 4.260088 6.629286 6.284067 23 H 6.410786 5.284752 4.249080 6.598045 6.095293 24 H 5.551351 4.257416 3.232416 5.947551 5.733595 25 H 4.388035 3.555575 2.256598 4.185080 3.904600 26 H 5.434208 4.739036 3.561404 5.061503 4.415506 27 H 3.888863 2.887289 2.319994 4.352570 3.911524 28 H 3.368707 2.971514 2.346898 3.194233 2.441619 29 Br 5.874415 5.282350 4.641099 5.836528 4.964098 11 12 13 14 15 11 H 0.000000 12 H 1.779696 0.000000 13 H 3.546801 2.363057 0.000000 14 H 5.384940 4.695583 2.481389 0.000000 15 H 5.853298 5.870831 4.284647 2.481374 0.000000 16 H 5.068678 6.111802 5.851900 5.375581 3.534377 17 H 5.479108 6.259271 5.891895 5.332847 3.438314 18 H 6.109338 6.742179 5.870767 4.694317 2.360727 19 C 3.999307 4.941615 5.792307 6.582505 5.814362 20 C 4.403602 5.716484 6.858349 7.723030 6.807281 21 C 5.696107 7.054362 7.935516 8.423902 7.081940 22 H 6.200589 7.696275 8.737680 9.306036 7.955930 23 H 6.457349 7.664382 8.456494 8.855255 7.460118 24 H 5.690660 7.040715 7.645194 7.859340 6.303669 25 H 3.708117 5.229374 6.491773 7.470747 6.664116 26 H 4.790847 6.036974 7.430730 8.517747 7.775171 27 H 4.574890 5.369449 5.782192 6.168344 5.124834 28 H 3.439510 4.141930 5.179787 6.295069 5.943877 29 Br 6.125599 6.695345 7.511984 8.258439 7.542956 16 17 18 19 20 16 H 0.000000 17 H 1.748425 0.000000 18 H 1.779107 1.769583 0.000000 19 C 4.065500 3.376300 4.977060 0.000000 20 C 4.337717 4.054847 5.617888 1.495299 0.000000 21 C 4.189627 3.875569 5.438491 2.534715 1.527204 22 H 4.826183 4.785459 6.221390 3.474987 2.171916 23 H 4.823112 4.140915 5.808162 2.813374 2.167179 24 H 3.235485 3.047443 4.486106 2.795486 2.166907 25 H 4.077677 4.225760 5.561648 2.081036 1.094282 26 H 5.426488 5.082685 6.682309 2.117291 1.091926 27 H 3.559257 2.504257 4.181573 1.072209 2.251787 28 H 4.701803 4.062301 5.519986 1.072232 2.236999 29 Br 6.200609 5.017226 6.739765 2.523456 3.155056 21 22 23 24 25 21 C 0.000000 22 H 1.094016 0.000000 23 H 1.091839 1.772040 0.000000 24 H 1.092822 1.767479 1.774990 0.000000 25 H 2.161376 2.507764 3.070062 2.501700 0.000000 26 H 2.165352 2.505793 2.519836 3.072010 1.762030 27 H 2.735483 3.802620 2.836893 2.670907 2.843242 28 H 3.525149 4.376673 3.794358 3.835098 2.577217 29 Br 3.662999 4.498566 3.124342 4.275197 4.149665 26 27 28 29 26 H 0.000000 27 H 3.016282 0.000000 28 H 2.524805 1.835423 0.000000 29 Br 2.975991 2.687929 2.700854 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 -1.728454 2.418996 -0.778733 2 6 0 -2.374661 1.077011 -0.561321 3 6 0 -3.503284 0.694985 -1.278403 4 6 0 -4.120078 -0.536588 -1.066284 5 6 0 -3.589695 -1.396316 -0.106088 6 6 0 -2.462030 -1.055536 0.632758 7 6 0 -1.819473 0.201343 0.419786 8 8 0 -0.776318 0.552639 1.124346 9 6 0 -1.906962 -1.981019 1.682214 10 1 0 -0.915080 -2.357205 1.411166 11 1 0 -1.783193 -1.460230 2.636102 12 1 0 -2.563092 -2.842947 1.831633 13 1 0 -4.066276 -2.357044 0.074256 14 1 0 -4.998616 -0.819453 -1.635671 15 1 0 -3.911891 1.378039 -2.019430 16 1 0 -1.629988 2.962819 0.165340 17 1 0 -0.714447 2.323397 -1.179991 18 1 0 -2.311110 3.026161 -1.477001 19 6 0 1.191396 0.047558 0.428649 20 6 0 1.851029 0.778736 1.553896 21 6 0 2.357260 2.169755 1.178196 22 1 0 2.806047 2.667067 2.043148 23 1 0 3.110728 2.104206 0.390731 24 1 0 1.533402 2.793848 0.823196 25 1 0 1.097899 0.855829 2.344026 26 1 0 2.668787 0.167140 1.940581 27 1 0 0.903650 0.546603 -0.475668 28 1 0 0.904657 -0.979091 0.544644 29 35 0 3.220251 -0.769823 -0.829710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8379073 0.2449784 0.2315046 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 1035.3803393664 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002011 0.000192 0.000611 Ang= -0.24 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. SCF Done: E(RB3LYP) = -3078.38705884 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 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 0.000001428 -0.000007570 -0.000001585 2 6 -0.000011224 -0.000003430 -0.000000078 3 6 0.000003283 -0.000000803 0.000001393 4 6 -0.000001444 0.000004579 -0.000001906 5 6 0.000002410 -0.000004008 -0.000000061 6 6 -0.000005909 0.000004275 -0.000011692 7 6 0.000010238 -0.000085556 0.000007330 8 8 0.000014113 0.000101451 0.000044591 9 6 0.000002208 0.000004664 -0.000000461 10 1 0.000000077 -0.000000134 0.000000366 11 1 -0.000001199 0.000000783 -0.000000231 12 1 0.000000528 -0.000001302 -0.000000700 13 1 0.000000658 0.000001764 -0.000000885 14 1 0.000000273 0.000001502 0.000000398 15 1 0.000000148 -0.000000083 0.000000580 16 1 -0.000001596 0.000005171 0.000002456 17 1 -0.000005963 0.000016276 -0.000004414 18 1 0.000002347 -0.000002489 0.000003189 19 6 -0.000008016 -0.000055794 -0.000047839 20 6 -0.000021291 0.000014763 -0.000008106 21 6 -0.000002206 0.000001998 0.000001518 22 1 0.000000114 -0.000002355 0.000001113 23 1 0.000001930 -0.000001480 -0.000000899 24 1 0.000000785 -0.000002112 0.000000008 25 1 0.000019226 -0.000012180 0.000012820 26 1 0.000002407 0.000004717 -0.000006290 27 1 0.000006790 0.000008870 -0.000006925 28 1 -0.000000647 0.000002198 0.000007253 29 35 -0.000009469 0.000006285 0.000009059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101451 RMS 0.000018020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042011 RMS 0.000007432 Search for a saddle point. Step number 46 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 8 9 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01023 0.00016 0.00075 0.00108 0.00138 Eigenvalues --- 0.00542 0.00725 0.01233 0.01497 0.01639 Eigenvalues --- 0.01722 0.01823 0.02016 0.02164 0.02174 Eigenvalues --- 0.02183 0.02297 0.02474 0.03219 0.03558 Eigenvalues --- 0.03924 0.04522 0.04926 0.05272 0.05546 Eigenvalues --- 0.05603 0.06567 0.06734 0.07065 0.07102 Eigenvalues --- 0.07334 0.08219 0.08957 0.11345 0.11576 Eigenvalues --- 0.12200 0.13089 0.14398 0.15928 0.15990 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16039 0.18303 0.21445 Eigenvalues --- 0.22093 0.23561 0.24780 0.24941 0.28585 Eigenvalues --- 0.29658 0.30122 0.31170 0.31594 0.31707 Eigenvalues --- 0.32238 0.32773 0.34285 0.34290 0.34318 Eigenvalues --- 0.34497 0.34546 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35194 0.35202 0.35520 0.37079 Eigenvalues --- 0.39629 0.43763 0.44968 0.46617 0.46765 Eigenvalues --- 0.59575 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53733 -0.43952 0.24204 0.23201 0.22743 D71 D66 D70 D64 D65 1 0.21850 -0.19956 -0.19716 -0.19498 -0.18495 RFO step: Lambda0=6.887042472D-09 Lambda=-4.98206021D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388606 RMS(Int)= 0.00001032 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84451 0.00000 0.00000 0.00007 0.00007 2.84458 R2 2.06725 -0.00000 0.00000 -0.00006 -0.00006 2.06719 R3 2.06867 0.00002 0.00000 0.00011 0.00011 2.06879 R4 2.06639 0.00000 0.00000 0.00001 0.00001 2.06640 R5 2.62797 0.00000 0.00000 0.00002 0.00002 2.62799 R6 2.69748 -0.00001 0.00000 0.00001 0.00001 2.69749 R7 2.63358 -0.00000 0.00000 -0.00001 -0.00001 2.63357 R8 2.05507 -0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.63372 -0.00000 0.00000 0.00002 0.00002 2.63374 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62778 0.00000 0.00000 -0.00002 -0.00002 2.62776 R12 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69773 -0.00001 0.00000 -0.00002 -0.00002 2.69772 R14 2.84464 -0.00000 0.00000 -0.00003 -0.00003 2.84461 R15 2.46968 -0.00000 0.00000 -0.00004 -0.00005 2.46964 R16 4.05785 -0.00000 0.00000 -0.00022 -0.00022 4.05764 R17 4.26435 -0.00000 0.00000 -0.00255 -0.00255 4.26180 R18 4.38415 0.00000 0.00000 0.00022 0.00021 4.38436 R19 4.43499 -0.00000 0.00000 -0.00009 -0.00008 4.43491 R20 2.06907 -0.00000 0.00000 -0.00004 -0.00004 2.06903 R21 2.06702 0.00000 0.00000 0.00004 0.00004 2.06706 R22 2.06642 -0.00000 0.00000 -0.00000 -0.00000 2.06642 R23 4.73236 -0.00000 0.00000 -0.00165 -0.00165 4.73071 R24 2.82571 -0.00000 0.00000 0.00000 0.00000 2.82571 R25 2.02618 0.00001 0.00000 -0.00001 -0.00001 2.02617 R26 2.02622 0.00001 0.00000 0.00007 0.00007 2.02630 R27 4.76864 0.00001 0.00000 -0.00028 -0.00028 4.76836 R28 2.88600 -0.00000 0.00000 0.00001 0.00001 2.88601 R29 2.06789 0.00001 0.00000 0.00004 0.00004 2.06793 R30 2.06344 -0.00000 0.00000 -0.00000 -0.00000 2.06344 R31 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R33 2.06513 0.00000 0.00000 0.00001 0.00001 2.06515 A1 1.93606 -0.00000 0.00000 -0.00008 -0.00008 1.93598 A2 1.95276 0.00002 0.00000 0.00016 0.00015 1.95291 A3 1.93747 -0.00001 0.00000 -0.00008 -0.00007 1.93740 A4 1.85081 -0.00001 0.00000 0.00010 0.00010 1.85091 A5 1.89971 0.00000 0.00000 0.00010 0.00010 1.89981 A6 1.88388 0.00000 0.00000 -0.00020 -0.00020 1.88368 A7 2.11630 -0.00000 0.00000 -0.00007 -0.00007 2.11623 A8 2.07056 0.00000 0.00000 0.00012 0.00012 2.07068 A9 2.09617 -0.00000 0.00000 -0.00005 -0.00005 2.09612 A10 2.12171 -0.00000 0.00000 0.00003 0.00003 2.12174 A11 2.07573 0.00000 0.00000 -0.00002 -0.00002 2.07572 A12 2.08574 0.00000 0.00000 -0.00002 -0.00002 2.08572 A13 2.07324 -0.00000 0.00000 -0.00000 0.00000 2.07324 A14 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A15 2.10496 -0.00000 0.00000 0.00000 0.00000 2.10497 A16 2.12175 -0.00000 0.00000 -0.00002 -0.00002 2.12172 A17 2.08568 -0.00000 0.00000 0.00001 0.00001 2.08569 A18 2.07576 0.00000 0.00000 0.00001 0.00001 2.07577 A19 2.09613 -0.00000 0.00000 0.00002 0.00002 2.09615 A20 2.11622 0.00000 0.00000 0.00006 0.00006 2.11629 A21 2.07069 0.00000 0.00000 -0.00008 -0.00008 2.07061 A22 2.05734 0.00001 0.00000 0.00003 0.00003 2.05737 A23 2.11307 -0.00001 0.00000 0.00013 0.00012 2.11320 A24 2.11239 0.00000 0.00000 -0.00016 -0.00015 2.11224 A25 2.08695 0.00004 0.00000 0.00200 0.00200 2.08895 A26 1.77776 0.00004 0.00000 0.00309 0.00308 1.78084 A27 1.83704 0.00003 0.00000 0.00037 0.00037 1.83741 A28 0.98320 -0.00000 0.00000 0.00035 0.00035 0.98355 A29 1.34045 0.00000 0.00000 0.00024 0.00025 1.34070 A30 1.18781 0.00000 0.00000 0.00048 0.00048 1.18829 A31 0.80833 0.00000 0.00000 -0.00003 -0.00003 0.80829 A32 1.95271 0.00000 0.00000 -0.00005 -0.00005 1.95265 A33 1.93583 0.00000 0.00000 0.00008 0.00008 1.93591 A34 1.93758 -0.00000 0.00000 -0.00000 -0.00000 1.93758 A35 1.85143 -0.00000 0.00000 -0.00011 -0.00011 1.85132 A36 1.88239 0.00000 0.00000 0.00017 0.00017 1.88256 A37 1.90077 -0.00000 0.00000 -0.00009 -0.00009 1.90068 A38 2.16203 -0.00000 0.00000 -0.00148 -0.00150 2.16052 A39 1.61623 0.00001 0.00000 -0.00053 -0.00053 1.61570 A40 2.91527 -0.00000 0.00000 0.00057 0.00058 2.91584 A41 2.12408 0.00000 0.00000 -0.00001 0.00001 2.12409 A42 2.09990 0.00001 0.00000 0.00011 0.00010 2.10000 A43 1.75074 -0.00000 0.00000 -0.00003 -0.00003 1.75070 A44 2.05457 -0.00001 0.00000 -0.00013 -0.00014 2.05443 A45 1.51672 -0.00000 0.00000 0.00021 0.00022 1.51693 A46 1.52959 -0.00000 0.00000 0.00008 0.00008 1.52967 A47 1.98940 0.00000 0.00000 -0.00007 -0.00007 1.98933 A48 1.84856 -0.00001 0.00000 -0.00010 -0.00010 1.84845 A49 1.89967 0.00000 0.00000 0.00005 0.00005 1.89973 A50 1.91941 0.00000 0.00000 -0.00004 -0.00004 1.91937 A51 1.92734 -0.00000 0.00000 0.00004 0.00004 1.92737 A52 1.87464 0.00001 0.00000 0.00013 0.00013 1.87477 A53 1.93427 -0.00000 0.00000 -0.00001 -0.00001 1.93426 A54 1.92996 0.00000 0.00000 0.00006 0.00006 1.93002 A55 1.92856 -0.00000 0.00000 -0.00006 -0.00006 1.92850 A56 1.89064 0.00000 0.00000 0.00003 0.00003 1.89067 A57 1.88230 0.00000 0.00000 -0.00001 -0.00001 1.88229 A58 1.89678 -0.00000 0.00000 -0.00002 -0.00002 1.89677 A59 1.74354 0.00001 0.00000 0.00054 0.00054 1.74408 A60 1.29141 -0.00000 0.00000 0.00195 0.00195 1.29336 A61 2.40512 -0.00001 0.00000 0.00430 0.00427 2.40939 A62 3.11821 0.00004 0.00000 0.00333 0.00333 3.12154 A63 3.28134 -0.00001 0.00000 0.00194 0.00193 3.28327 D1 2.19904 -0.00000 0.00000 0.00338 0.00338 2.20242 D2 -0.92348 -0.00000 0.00000 0.00336 0.00336 -0.92012 D3 -2.02124 -0.00001 0.00000 0.00355 0.00355 -2.01769 D4 1.13943 -0.00001 0.00000 0.00353 0.00353 1.14296 D5 0.08452 0.00000 0.00000 0.00335 0.00335 0.08787 D6 -3.03800 -0.00000 0.00000 0.00333 0.00333 -3.03467 D7 -0.67068 -0.00000 0.00000 -0.00888 -0.00888 -0.67956 D8 1.44235 -0.00001 0.00000 -0.00883 -0.00883 1.43352 D9 -2.80733 -0.00001 0.00000 -0.00875 -0.00875 -2.81608 D10 -3.12239 -0.00000 0.00000 -0.00020 -0.00021 -3.12260 D11 0.01653 -0.00000 0.00000 -0.00015 -0.00015 0.01638 D12 -0.00015 0.00000 0.00000 -0.00018 -0.00018 -0.00033 D13 3.13877 0.00000 0.00000 -0.00013 -0.00013 3.13864 D14 3.11877 0.00000 0.00000 0.00022 0.00022 3.11900 D15 0.00658 -0.00000 0.00000 0.00024 0.00025 0.00683 D16 -0.00397 0.00000 0.00000 0.00020 0.00020 -0.00377 D17 -3.11617 -0.00001 0.00000 0.00022 0.00023 -3.11594 D18 0.00543 0.00000 0.00000 0.00008 0.00008 0.00550 D19 -3.13962 0.00000 0.00000 0.00007 0.00007 -3.13955 D20 -3.13348 -0.00000 0.00000 0.00003 0.00003 -3.13345 D21 0.00466 -0.00000 0.00000 0.00002 0.00002 0.00468 D22 -0.00659 -0.00000 0.00000 0.00000 0.00000 -0.00659 D23 3.13350 0.00000 0.00000 0.00007 0.00007 3.13358 D24 3.13846 -0.00000 0.00000 0.00001 0.00001 3.13846 D25 -0.00463 0.00000 0.00000 0.00008 0.00008 -0.00455 D26 0.00246 0.00000 0.00000 0.00002 0.00002 0.00248 D27 3.12584 0.00000 0.00000 -0.00002 -0.00002 3.12581 D28 -3.13765 -0.00000 0.00000 -0.00005 -0.00004 -3.13770 D29 -0.01427 0.00000 0.00000 -0.00009 -0.00009 -0.01436 D30 0.00284 -0.00000 0.00000 -0.00012 -0.00012 0.00272 D31 3.11505 0.00000 0.00000 -0.00014 -0.00014 3.11491 D32 -3.12101 -0.00000 0.00000 -0.00008 -0.00008 -3.12109 D33 -0.00880 0.00000 0.00000 -0.00010 -0.00010 -0.00890 D34 1.99367 -0.00000 0.00000 0.00318 0.00318 1.99684 D35 -2.22602 -0.00000 0.00000 0.00306 0.00306 -2.22296 D36 -0.11024 -0.00000 0.00000 0.00299 0.00300 -0.10724 D37 -1.16588 -0.00000 0.00000 0.00313 0.00313 -1.16274 D38 0.89762 -0.00000 0.00000 0.00302 0.00302 0.90063 D39 3.01340 -0.00000 0.00000 0.00295 0.00295 3.01635 D40 -1.60209 0.00001 0.00000 0.00179 0.00180 -1.60029 D41 -1.20884 0.00001 0.00000 0.00314 0.00314 -1.20570 D42 -2.03964 0.00000 0.00000 0.00261 0.00262 -2.03702 D43 1.56983 0.00000 0.00000 0.00182 0.00182 1.57165 D44 1.96308 0.00001 0.00000 0.00317 0.00317 1.96625 D45 1.13228 -0.00000 0.00000 0.00264 0.00264 1.13492 D46 3.07375 0.00000 0.00000 0.00373 0.00373 3.07748 D47 0.02359 -0.00001 0.00000 0.00324 0.00323 0.02683 D48 -0.20713 -0.00000 0.00000 0.00028 0.00027 -0.20686 D49 3.02589 -0.00001 0.00000 -0.00022 -0.00022 3.02567 D50 0.28898 0.00000 0.00000 -0.00036 -0.00036 0.28862 D51 -0.06148 0.00000 0.00000 -0.00041 -0.00040 -0.06188 D52 0.77460 0.00000 0.00000 -0.00050 -0.00050 0.77410 D53 1.10800 -0.00001 0.00000 -0.00467 -0.00467 1.10333 D54 -2.17334 0.00001 0.00000 -0.00661 -0.00660 -2.17994 D55 2.85087 0.00000 0.00000 -0.00705 -0.00703 2.84384 D56 -0.26566 0.00002 0.00000 0.00947 0.00946 -0.25619 D57 -0.68220 0.00001 0.00000 0.01736 0.01736 -0.66483 D58 -1.73672 0.00000 0.00000 -0.00052 -0.00051 -1.73724 D59 0.37582 -0.00000 0.00000 -0.00068 -0.00068 0.37514 D60 2.38673 0.00000 0.00000 -0.00056 -0.00055 2.38617 D61 -0.23455 0.00000 0.00000 -0.00058 -0.00059 -0.23514 D62 1.87799 0.00000 0.00000 -0.00075 -0.00075 1.87724 D63 -2.39429 0.00000 0.00000 -0.00062 -0.00063 -2.39491 D64 3.01274 0.00000 0.00000 -0.00026 -0.00026 3.01248 D65 -1.15791 -0.00000 0.00000 -0.00042 -0.00042 -1.15833 D66 0.85300 0.00000 0.00000 -0.00030 -0.00030 0.85270 D67 1.38404 0.00000 0.00000 -0.00035 -0.00035 1.38369 D68 -2.78660 0.00000 0.00000 -0.00052 -0.00051 -2.78712 D69 -0.77569 0.00000 0.00000 -0.00039 -0.00039 -0.77608 D70 -1.13823 0.00000 0.00000 -0.00750 -0.00752 -1.14575 D71 1.90030 0.00001 0.00000 -0.00781 -0.00782 1.89247 D72 -2.88720 0.00001 0.00000 -0.00760 -0.00761 -2.89481 D73 3.11615 -0.00000 0.00000 -0.00041 -0.00041 3.11574 D74 -1.07017 -0.00000 0.00000 -0.00034 -0.00034 -1.07051 D75 1.03065 -0.00000 0.00000 -0.00035 -0.00035 1.03029 D76 1.04353 0.00000 0.00000 -0.00021 -0.00021 1.04332 D77 3.14039 0.00001 0.00000 -0.00013 -0.00013 3.14026 D78 -1.04197 0.00001 0.00000 -0.00015 -0.00015 -1.04212 D79 -1.02232 -0.00000 0.00000 -0.00036 -0.00036 -1.02268 D80 1.07455 -0.00000 0.00000 -0.00029 -0.00029 1.07426 D81 -3.10782 -0.00000 0.00000 -0.00030 -0.00030 -3.10812 D82 -0.36203 0.00000 0.00000 0.00040 0.00040 -0.36163 D83 1.79517 0.00000 0.00000 0.00023 0.00023 1.79541 D84 -2.38996 0.00000 0.00000 0.00033 0.00033 -2.38963 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.015168 0.001800 NO RMS Displacement 0.003887 0.001200 NO Predicted change in Energy=-2.457777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036017 0.085943 -0.004016 2 6 0 -0.008015 0.031250 1.500016 3 6 0 1.191964 -0.065202 2.196232 4 6 0 1.224318 -0.138792 3.587536 5 6 0 0.019990 -0.121138 4.288768 6 6 0 -1.202603 -0.024498 3.633362 7 6 0 -1.246817 0.056581 2.208782 8 8 0 -2.386803 0.118107 1.572724 9 6 0 -2.500134 -0.026277 4.396478 10 1 0 -3.026478 0.929759 4.308571 11 1 0 -3.183081 -0.785194 4.003897 12 1 0 -2.329729 -0.218868 5.459314 13 1 0 0.031362 -0.185537 5.374296 14 1 0 2.169178 -0.211743 4.114757 15 1 0 2.124430 -0.085749 1.637009 16 1 0 -0.694714 -0.686877 -0.410843 17 1 0 -0.426978 1.040549 -0.370577 18 1 0 0.966233 -0.049266 -0.419877 19 6 0 -3.271582 2.030178 1.158414 20 6 0 -4.399130 1.417481 0.390847 21 6 0 -4.216122 1.464423 -1.124630 22 1 0 -5.055402 0.980558 -1.632918 23 1 0 -4.153960 2.497686 -1.471928 24 1 0 -3.301719 0.941688 -1.415984 25 1 0 -4.461545 0.378212 0.727776 26 1 0 -5.330169 1.910562 0.677794 27 1 0 -2.334564 2.264220 0.692753 28 1 0 -3.346736 2.159432 2.220209 29 35 0 -3.843274 4.476750 0.924886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505287 0.000000 3 C 2.524257 1.390672 0.000000 4 C 3.812899 2.430082 1.393625 0.000000 5 C 4.298141 2.793053 2.399033 1.393716 0.000000 6 C 3.821471 2.445672 2.793018 2.430043 1.390550 7 C 2.522573 1.427452 2.441852 2.836484 2.441869 8 O 2.830784 2.381483 3.637298 4.143146 3.636864 9 C 5.044682 3.821447 4.298160 3.812950 2.524208 10 H 5.315383 4.219765 4.821533 4.441955 3.222693 11 H 5.169745 4.125172 4.788221 4.473965 3.283563 12 H 5.933127 4.596624 4.803502 4.017613 2.626958 13 H 5.385581 3.880541 3.385494 2.148916 1.087497 14 H 4.681431 3.411171 2.158046 1.084456 2.158124 15 H 2.718450 2.140041 1.087495 2.148853 3.385520 16 H 1.093911 2.153751 3.277632 4.468793 4.787191 17 H 1.094756 2.166410 3.229886 4.447953 4.822737 18 H 1.093493 2.154445 2.625878 4.016713 4.803320 19 C 3.949706 3.842301 5.038941 5.551413 5.026104 20 C 4.578828 4.736431 6.059546 6.653118 6.090136 21 C 4.541945 5.162453 6.528038 7.373819 7.054327 22 H 5.352372 6.016027 7.401729 8.242632 7.876529 23 H 4.992867 5.666093 6.971563 7.840603 7.580614 24 H 3.659339 4.492264 5.852787 6.832837 6.686370 25 H 4.495135 4.533284 5.857913 6.385496 5.745796 26 H 5.641112 5.703786 6.981942 7.458401 6.766915 27 H 3.242483 3.324252 4.485872 5.178791 4.915808 28 H 4.495264 4.024288 5.054638 5.295843 4.562322 29 Br 5.885342 5.899360 6.899222 7.353463 6.883392 6 7 8 9 10 6 C 0.000000 7 C 1.427570 0.000000 8 O 2.380943 1.306875 0.000000 9 C 1.505302 2.522634 2.829713 0.000000 10 H 2.166342 2.887689 2.924521 1.094884 0.000000 11 H 2.153659 2.771307 2.713045 1.093842 1.748832 12 H 2.154598 3.437227 3.901588 1.093504 1.768902 13 H 2.139966 3.422403 4.515713 2.718449 3.424915 14 H 3.411116 3.920939 5.227590 4.681479 5.323105 15 H 3.880505 3.422351 4.516293 5.385610 5.890701 16 H 4.129441 2.778485 2.728682 5.177477 5.506678 17 H 4.215145 2.879830 2.910023 5.306685 5.353887 18 H 4.597087 3.437825 3.904013 5.934096 6.265657 19 C 3.824622 3.016295 2.147209 3.912697 3.345816 20 C 4.776085 3.885101 2.671080 4.662156 4.179786 21 C 5.825519 4.680858 3.526287 5.970715 5.587557 22 H 6.602113 5.487961 4.259271 6.625460 6.278567 23 H 6.413727 5.287541 4.249135 6.598766 6.094569 24 H 5.552990 4.259691 3.232296 5.946781 5.731180 25 H 4.384667 3.554054 2.255249 4.179727 3.896885 26 H 5.432922 4.738663 3.560506 5.058562 4.410386 27 H 3.894450 2.890537 2.320103 4.357908 3.915823 28 H 3.371032 2.971830 2.346853 3.198469 2.444568 29 Br 5.879644 5.284683 4.640988 5.842365 4.969670 11 12 13 14 15 11 H 0.000000 12 H 1.779655 0.000000 13 H 3.545451 2.362856 0.000000 14 H 5.384034 4.695535 2.481408 0.000000 15 H 5.853294 5.870883 4.284648 2.481353 0.000000 16 H 5.068685 6.111550 5.852039 5.376680 3.535904 17 H 5.483199 6.260529 5.892108 5.331649 3.436368 18 H 6.109679 6.742182 5.870690 4.694293 2.360833 19 C 4.003864 4.943990 5.795904 6.585442 5.815767 20 C 4.402805 5.713967 6.858111 7.724283 6.809511 21 C 5.694712 7.052678 7.937225 8.428095 7.087474 22 H 6.196544 7.692053 8.737047 9.308701 7.961119 23 H 6.457907 7.664828 8.460933 8.861948 7.467114 24 H 5.689579 7.039984 7.647743 7.864491 6.310268 25 H 3.704181 5.223849 6.488002 7.469015 6.664610 26 H 4.789577 6.033245 7.429453 8.518046 7.776657 27 H 4.580675 5.374556 5.789279 6.174479 5.128020 28 H 3.446614 4.145168 5.182537 6.295800 5.942610 29 Br 6.132228 6.700798 7.519772 8.264794 7.545661 16 17 18 19 20 16 H 0.000000 17 H 1.748515 0.000000 18 H 1.779149 1.769509 0.000000 19 C 4.060198 3.377715 4.977366 0.000000 20 C 4.335174 4.061999 5.621008 1.495299 0.000000 21 C 4.187828 3.886629 5.444698 2.534665 1.527209 22 H 4.825911 4.797856 6.228330 3.474946 2.171916 23 H 4.820138 4.150496 5.814649 2.813512 2.167228 24 H 3.234040 3.060520 4.493287 2.795218 2.166870 25 H 4.076749 4.233533 5.564226 2.080974 1.094303 26 H 5.423953 5.088937 6.685094 2.117329 1.091925 27 H 3.551902 2.503383 4.181557 1.072203 2.251787 28 H 4.696502 4.060673 5.518161 1.072270 2.237094 29 Br 6.193597 5.015653 6.739775 2.523307 3.154885 21 22 23 24 25 21 C 0.000000 22 H 1.094017 0.000000 23 H 1.091838 1.772059 0.000000 24 H 1.092828 1.767478 1.774985 0.000000 25 H 2.161364 2.507661 3.070093 2.501681 0.000000 26 H 2.165380 2.505951 2.519818 3.072007 1.762130 27 H 2.735475 3.802565 2.837350 2.670440 2.842939 28 H 3.525170 4.376742 3.794457 3.834948 2.577383 29 Br 3.662464 4.498330 3.123770 4.274297 4.149594 26 27 28 29 26 H 0.000000 27 H 3.016446 0.000000 28 H 2.524874 1.835373 0.000000 29 Br 2.976111 2.688007 2.700810 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 -1.726161 2.419164 -0.777242 2 6 0 -2.374661 1.078107 -0.560674 3 6 0 -3.504718 0.699063 -1.277100 4 6 0 -4.123542 -0.531663 -1.066004 5 6 0 -3.593803 -1.393614 -0.107432 6 6 0 -2.464828 -1.055820 0.630769 7 6 0 -1.820225 0.200178 0.418847 8 8 0 -0.775893 0.548560 1.123065 9 6 0 -1.910370 -1.983575 1.678520 10 1 0 -0.918074 -2.358623 1.407487 11 1 0 -1.787621 -1.465065 2.633806 12 1 0 -2.566349 -2.846062 1.825348 13 1 0 -4.071908 -2.353742 0.072067 14 1 0 -5.003135 -0.812186 -1.634922 15 1 0 -3.912817 1.383825 -2.016831 16 1 0 -1.622668 2.960241 0.167832 17 1 0 -0.713994 2.322383 -1.183003 18 1 0 -2.310224 3.029422 -1.471635 19 6 0 1.192095 0.045593 0.426968 20 6 0 1.850300 0.769332 1.557847 21 6 0 2.358930 2.161919 1.191291 22 1 0 2.806180 2.653800 2.060137 23 1 0 3.114162 2.100110 0.405214 24 1 0 1.536540 2.788893 0.837949 25 1 0 1.095508 0.842777 2.346766 26 1 0 2.666518 0.154504 1.942652 27 1 0 0.906314 0.550400 -0.474763 28 1 0 0.904055 -0.981479 0.536147 29 35 0 3.222473 -0.765994 -0.832386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8386797 0.2446283 0.2313695 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 1035.2581240178 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001524 0.000091 0.000151 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38705916 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 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 0.000000960 0.000006732 0.000007818 2 6 -0.000001522 -0.000003993 -0.000001860 3 6 -0.000000916 0.000005345 -0.000004700 4 6 -0.000002425 0.000000270 0.000003108 5 6 0.000005112 0.000003714 -0.000000502 6 6 -0.000002079 0.000001355 -0.000003819 7 6 0.000010411 -0.000049008 -0.000023186 8 8 0.000024290 0.000037826 0.000052146 9 6 0.000001546 0.000002448 0.000000270 10 1 0.000001795 0.000001105 0.000001312 11 1 -0.000001929 0.000001594 -0.000001061 12 1 -0.000000224 -0.000002142 -0.000000258 13 1 0.000000623 0.000001460 0.000000314 14 1 -0.000000100 0.000000021 0.000000463 15 1 0.000000522 -0.000000466 0.000000649 16 1 -0.000002903 0.000000966 0.000001278 17 1 -0.000005690 -0.000002140 0.000010447 18 1 -0.000000261 -0.000000794 0.000000757 19 6 -0.000020842 -0.000025396 -0.000010074 20 6 -0.000016363 0.000012568 -0.000019136 21 6 -0.000000625 -0.000003214 -0.000000837 22 1 -0.000000649 -0.000000898 0.000000480 23 1 0.000001858 -0.000001525 0.000002006 24 1 -0.000000409 -0.000001182 -0.000001590 25 1 0.000009509 0.000007815 0.000008501 26 1 0.000002900 0.000001847 -0.000005063 27 1 0.000005040 0.000002549 -0.000018245 28 1 -0.000006407 -0.000001877 -0.000011192 29 35 -0.000001222 0.000005022 0.000011973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052146 RMS 0.000011346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023622 RMS 0.000005074 Search for a saddle point. Step number 47 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 8 9 10 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01025 0.00014 0.00077 0.00122 0.00138 Eigenvalues --- 0.00519 0.00737 0.01126 0.01496 0.01618 Eigenvalues --- 0.01720 0.01810 0.02016 0.02164 0.02174 Eigenvalues --- 0.02182 0.02298 0.02468 0.03215 0.03558 Eigenvalues --- 0.03919 0.04511 0.04923 0.05271 0.05546 Eigenvalues --- 0.05603 0.06559 0.06701 0.07065 0.07102 Eigenvalues --- 0.07301 0.08214 0.08895 0.11342 0.11575 Eigenvalues --- 0.12182 0.13077 0.14379 0.15924 0.15987 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16028 0.18298 0.21443 Eigenvalues --- 0.22093 0.23560 0.24779 0.24941 0.28581 Eigenvalues --- 0.29658 0.30119 0.31165 0.31594 0.31707 Eigenvalues --- 0.32237 0.32771 0.34285 0.34290 0.34318 Eigenvalues --- 0.34496 0.34545 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35194 0.35202 0.35520 0.37075 Eigenvalues --- 0.39628 0.43763 0.44968 0.46617 0.46765 Eigenvalues --- 0.59574 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53611 -0.44119 0.24520 0.23497 0.23087 D71 D66 D70 D64 D65 1 0.22196 -0.19466 -0.19221 -0.19056 -0.18033 RFO step: Lambda0=7.011839798D-10 Lambda=-6.19646976D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089969 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84458 -0.00001 0.00000 -0.00005 -0.00005 2.84453 R2 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R3 2.06879 -0.00000 0.00000 -0.00002 -0.00002 2.06877 R4 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R5 2.62799 -0.00000 0.00000 -0.00000 -0.00000 2.62799 R6 2.69749 -0.00001 0.00000 -0.00002 -0.00002 2.69747 R7 2.63357 0.00000 0.00000 0.00000 0.00000 2.63357 R8 2.05507 0.00000 0.00000 -0.00000 -0.00000 2.05507 R9 2.63374 -0.00000 0.00000 -0.00001 -0.00001 2.63373 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62776 0.00000 0.00000 0.00001 0.00001 2.62777 R12 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R13 2.69772 -0.00000 0.00000 -0.00001 -0.00001 2.69771 R14 2.84461 -0.00000 0.00000 -0.00001 -0.00001 2.84460 R15 2.46964 -0.00000 0.00000 0.00000 0.00000 2.46964 R16 4.05764 0.00001 0.00000 -0.00009 -0.00009 4.05754 R17 4.26180 0.00001 0.00000 0.00012 0.00012 4.26193 R18 4.38436 -0.00000 0.00000 -0.00011 -0.00011 4.38425 R19 4.43491 -0.00000 0.00000 0.00009 0.00009 4.43500 R20 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06903 R21 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R22 2.06642 0.00000 0.00000 -0.00000 -0.00000 2.06642 R23 4.73071 -0.00001 0.00000 -0.00188 -0.00188 4.72883 R24 2.82571 -0.00000 0.00000 -0.00001 -0.00001 2.82570 R25 2.02617 0.00001 0.00000 0.00002 0.00002 2.02619 R26 2.02630 -0.00001 0.00000 -0.00001 -0.00001 2.02628 R27 4.76836 0.00000 0.00000 0.00024 0.00024 4.76860 R28 2.88601 -0.00000 0.00000 -0.00001 -0.00001 2.88600 R29 2.06793 0.00000 0.00000 0.00001 0.00001 2.06794 R30 2.06344 -0.00000 0.00000 -0.00001 -0.00001 2.06343 R31 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06328 -0.00000 0.00000 0.00000 0.00000 2.06328 R33 2.06515 0.00000 0.00000 -0.00000 -0.00000 2.06514 A1 1.93598 -0.00000 0.00000 0.00001 0.00001 1.93599 A2 1.95291 0.00001 0.00000 0.00001 0.00001 1.95292 A3 1.93740 -0.00000 0.00000 -0.00002 -0.00002 1.93738 A4 1.85091 -0.00001 0.00000 0.00001 0.00001 1.85093 A5 1.89981 0.00000 0.00000 0.00000 0.00000 1.89981 A6 1.88368 0.00000 0.00000 -0.00002 -0.00002 1.88366 A7 2.11623 -0.00000 0.00000 -0.00000 -0.00000 2.11623 A8 2.07068 -0.00000 0.00000 -0.00001 -0.00001 2.07067 A9 2.09612 0.00000 0.00000 0.00001 0.00001 2.09613 A10 2.12174 -0.00000 0.00000 -0.00001 -0.00001 2.12174 A11 2.07572 0.00000 0.00000 0.00001 0.00001 2.07573 A12 2.08572 -0.00000 0.00000 -0.00000 -0.00000 2.08572 A13 2.07324 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10497 0.00000 0.00000 0.00000 0.00000 2.10498 A15 2.10497 0.00000 0.00000 -0.00000 -0.00000 2.10497 A16 2.12172 -0.00000 0.00000 -0.00000 -0.00000 2.12172 A17 2.08569 -0.00000 0.00000 -0.00000 -0.00000 2.08569 A18 2.07577 0.00000 0.00000 0.00001 0.00001 2.07578 A19 2.09615 0.00000 0.00000 0.00001 0.00001 2.09616 A20 2.11629 0.00000 0.00000 0.00001 0.00001 2.11630 A21 2.07061 -0.00000 0.00000 -0.00002 -0.00002 2.07059 A22 2.05737 -0.00000 0.00000 -0.00001 -0.00001 2.05736 A23 2.11320 -0.00000 0.00000 0.00004 0.00004 2.11324 A24 2.11224 0.00000 0.00000 -0.00004 -0.00003 2.11220 A25 2.08895 0.00002 0.00000 0.00049 0.00049 2.08943 A26 1.78084 0.00002 0.00000 0.00070 0.00070 1.78154 A27 1.83741 0.00002 0.00000 0.00017 0.00017 1.83759 A28 0.98355 -0.00001 0.00000 -0.00004 -0.00004 0.98350 A29 1.34070 -0.00001 0.00000 0.00003 0.00003 1.34073 A30 1.18829 -0.00001 0.00000 -0.00013 -0.00013 1.18816 A31 0.80829 0.00000 0.00000 0.00001 0.00001 0.80830 A32 1.95265 -0.00000 0.00000 -0.00002 -0.00002 1.95263 A33 1.93591 0.00000 0.00000 0.00001 0.00001 1.93592 A34 1.93758 0.00000 0.00000 0.00001 0.00001 1.93759 A35 1.85132 -0.00000 0.00000 -0.00001 -0.00001 1.85131 A36 1.88256 0.00000 0.00000 0.00002 0.00002 1.88258 A37 1.90068 -0.00000 0.00000 0.00000 0.00000 1.90068 A38 2.16052 0.00001 0.00000 0.00038 0.00038 2.16091 A39 1.61570 0.00001 0.00000 0.00002 0.00002 1.61572 A40 2.91584 -0.00002 0.00000 -0.00003 -0.00003 2.91581 A41 2.12409 -0.00000 0.00000 -0.00004 -0.00003 2.12406 A42 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A43 1.75070 0.00001 0.00000 0.00000 0.00000 1.75071 A44 2.05443 -0.00000 0.00000 0.00003 0.00003 2.05446 A45 1.51693 -0.00000 0.00000 -0.00007 -0.00007 1.51686 A46 1.52967 -0.00000 0.00000 -0.00002 -0.00002 1.52965 A47 1.98933 0.00001 0.00000 -0.00000 -0.00000 1.98933 A48 1.84845 -0.00001 0.00000 -0.00010 -0.00010 1.84836 A49 1.89973 0.00000 0.00000 -0.00000 -0.00000 1.89973 A50 1.91937 0.00000 0.00000 0.00005 0.00005 1.91942 A51 1.92737 -0.00000 0.00000 0.00001 0.00001 1.92738 A52 1.87477 0.00001 0.00000 0.00004 0.00004 1.87481 A53 1.93426 -0.00000 0.00000 0.00001 0.00001 1.93427 A54 1.93002 -0.00000 0.00000 -0.00002 -0.00002 1.93000 A55 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A56 1.89067 0.00000 0.00000 0.00001 0.00001 1.89068 A57 1.88229 -0.00000 0.00000 0.00001 0.00001 1.88229 A58 1.89677 -0.00000 0.00000 -0.00000 -0.00000 1.89676 A59 1.74408 0.00001 0.00000 -0.00009 -0.00009 1.74399 A60 1.29336 -0.00001 0.00000 0.00032 0.00032 1.29368 A61 2.40939 -0.00000 0.00000 0.00080 0.00080 2.41019 A62 3.12154 0.00001 0.00000 0.00073 0.00073 3.12227 A63 3.28327 -0.00001 0.00000 0.00061 0.00061 3.28388 D1 2.20242 -0.00000 0.00000 -0.00013 -0.00013 2.20229 D2 -0.92012 -0.00000 0.00000 -0.00013 -0.00013 -0.92025 D3 -2.01769 -0.00000 0.00000 -0.00010 -0.00010 -2.01779 D4 1.14296 -0.00001 0.00000 -0.00010 -0.00010 1.14285 D5 0.08787 0.00000 0.00000 -0.00012 -0.00012 0.08775 D6 -3.03467 -0.00000 0.00000 -0.00013 -0.00013 -3.03479 D7 -0.67956 -0.00000 0.00000 -0.00097 -0.00097 -0.68054 D8 1.43352 -0.00000 0.00000 -0.00095 -0.00095 1.43257 D9 -2.81608 -0.00001 0.00000 -0.00095 -0.00095 -2.81703 D10 -3.12260 -0.00000 0.00000 -0.00004 -0.00004 -3.12263 D11 0.01638 -0.00000 0.00000 -0.00002 -0.00002 0.01635 D12 -0.00033 0.00000 0.00000 -0.00003 -0.00003 -0.00037 D13 3.13864 0.00000 0.00000 -0.00002 -0.00002 3.13862 D14 3.11900 0.00000 0.00000 0.00010 0.00010 3.11910 D15 0.00683 -0.00000 0.00000 0.00004 0.00004 0.00686 D16 -0.00377 -0.00000 0.00000 0.00010 0.00010 -0.00367 D17 -3.11594 -0.00000 0.00000 0.00003 0.00003 -3.11591 D18 0.00550 -0.00000 0.00000 -0.00003 -0.00003 0.00548 D19 -3.13955 -0.00000 0.00000 -0.00001 -0.00001 -3.13956 D20 -3.13345 -0.00000 0.00000 -0.00004 -0.00004 -3.13349 D21 0.00468 0.00000 0.00000 -0.00002 -0.00002 0.00466 D22 -0.00659 0.00000 0.00000 0.00003 0.00003 -0.00656 D23 3.13358 0.00000 0.00000 0.00006 0.00006 3.13364 D24 3.13846 -0.00000 0.00000 0.00001 0.00001 3.13847 D25 -0.00455 0.00000 0.00000 0.00004 0.00004 -0.00452 D26 0.00248 0.00000 0.00000 0.00003 0.00003 0.00251 D27 3.12581 0.00000 0.00000 0.00009 0.00009 3.12590 D28 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13769 D29 -0.01436 0.00000 0.00000 0.00006 0.00006 -0.01430 D30 0.00272 -0.00000 0.00000 -0.00010 -0.00010 0.00262 D31 3.11491 0.00000 0.00000 -0.00003 -0.00003 3.11487 D32 -3.12109 -0.00000 0.00000 -0.00015 -0.00015 -3.12124 D33 -0.00890 0.00000 0.00000 -0.00008 -0.00008 -0.00899 D34 1.99684 -0.00000 0.00000 -0.00003 -0.00003 1.99681 D35 -2.22296 -0.00000 0.00000 -0.00006 -0.00006 -2.22302 D36 -0.10724 -0.00000 0.00000 -0.00005 -0.00005 -0.10729 D37 -1.16274 -0.00000 0.00000 0.00002 0.00002 -1.16273 D38 0.90063 -0.00000 0.00000 -0.00000 -0.00000 0.90063 D39 3.01635 -0.00000 0.00000 0.00001 0.00001 3.01636 D40 -1.60029 0.00001 0.00000 0.00054 0.00054 -1.59975 D41 -1.20570 0.00001 0.00000 0.00084 0.00084 -1.20485 D42 -2.03702 0.00000 0.00000 0.00070 0.00070 -2.03632 D43 1.57165 0.00000 0.00000 0.00047 0.00047 1.57213 D44 1.96625 0.00000 0.00000 0.00078 0.00078 1.96702 D45 1.13492 -0.00000 0.00000 0.00064 0.00064 1.13556 D46 3.07748 -0.00001 0.00000 0.00073 0.00073 3.07821 D47 0.02683 -0.00001 0.00000 0.00115 0.00115 0.02798 D48 -0.20686 -0.00000 0.00000 -0.00023 -0.00023 -0.20709 D49 3.02567 -0.00000 0.00000 0.00018 0.00018 3.02586 D50 0.28862 0.00000 0.00000 0.00032 0.00032 0.28894 D51 -0.06188 0.00000 0.00000 0.00038 0.00038 -0.06150 D52 0.77410 0.00000 0.00000 0.00038 0.00038 0.77448 D53 1.10333 -0.00001 0.00000 -0.00088 -0.00088 1.10245 D54 -2.17994 0.00000 0.00000 -0.00150 -0.00150 -2.18144 D55 2.84384 0.00001 0.00000 -0.00129 -0.00129 2.84255 D56 -0.25619 0.00001 0.00000 0.00130 0.00130 -0.25489 D57 -0.66483 -0.00000 0.00000 0.00282 0.00282 -0.66202 D58 -1.73724 0.00000 0.00000 0.00043 0.00043 -1.73680 D59 0.37514 0.00000 0.00000 0.00042 0.00042 0.37556 D60 2.38617 0.00000 0.00000 0.00042 0.00042 2.38659 D61 -0.23514 0.00000 0.00000 0.00042 0.00042 -0.23471 D62 1.87724 0.00000 0.00000 0.00042 0.00042 1.87766 D63 -2.39491 0.00000 0.00000 0.00041 0.00041 -2.39450 D64 3.01248 0.00000 0.00000 0.00031 0.00031 3.01279 D65 -1.15833 0.00000 0.00000 0.00030 0.00030 -1.15802 D66 0.85270 -0.00000 0.00000 0.00030 0.00030 0.85300 D67 1.38369 0.00000 0.00000 0.00033 0.00033 1.38403 D68 -2.78712 0.00000 0.00000 0.00033 0.00033 -2.78679 D69 -0.77608 0.00000 0.00000 0.00032 0.00032 -0.77576 D70 -1.14575 -0.00000 0.00000 -0.00157 -0.00157 -1.14732 D71 1.89247 -0.00000 0.00000 -0.00146 -0.00146 1.89102 D72 -2.89481 -0.00001 0.00000 -0.00153 -0.00153 -2.89634 D73 3.11574 -0.00000 0.00000 -0.00024 -0.00024 3.11550 D74 -1.07051 -0.00000 0.00000 -0.00024 -0.00024 -1.07075 D75 1.03029 -0.00000 0.00000 -0.00026 -0.00026 1.03004 D76 1.04332 0.00001 0.00000 -0.00015 -0.00015 1.04318 D77 3.14026 0.00001 0.00000 -0.00015 -0.00015 3.14011 D78 -1.04212 0.00001 0.00000 -0.00016 -0.00016 -1.04228 D79 -1.02268 -0.00000 0.00000 -0.00023 -0.00023 -1.02291 D80 1.07426 0.00000 0.00000 -0.00023 -0.00023 1.07403 D81 -3.10812 -0.00000 0.00000 -0.00025 -0.00025 -3.10837 D82 -0.36163 -0.00000 0.00000 -0.00038 -0.00038 -0.36201 D83 1.79541 0.00000 0.00000 -0.00042 -0.00042 1.79499 D84 -2.38963 0.00000 0.00000 -0.00035 -0.00035 -2.38998 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003476 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-3.063245D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035552 0.087062 -0.003799 2 6 0 -0.007739 0.031640 1.500185 3 6 0 1.192140 -0.065350 2.196495 4 6 0 1.224312 -0.139571 3.587771 5 6 0 0.019905 -0.121972 4.288860 6 6 0 -1.202590 -0.024808 3.633340 7 6 0 -1.246618 0.056841 2.208793 8 8 0 -2.386541 0.118829 1.572663 9 6 0 -2.500219 -0.026534 4.396282 10 1 0 -3.026287 0.929682 4.308652 11 1 0 -3.183328 -0.785107 4.003318 12 1 0 -2.330012 -0.219581 5.459068 13 1 0 0.031135 -0.186805 5.374365 14 1 0 2.169092 -0.212942 4.115077 15 1 0 2.124672 -0.085807 1.637379 16 1 0 -0.694227 -0.685535 -0.411088 17 1 0 -0.426398 1.041859 -0.369955 18 1 0 0.966748 -0.047991 -0.419586 19 6 0 -3.271288 2.030741 1.157798 20 6 0 -4.399364 1.417793 0.391217 21 6 0 -4.216939 1.463344 -1.124367 22 1 0 -5.056478 0.979136 -1.631900 23 1 0 -4.154775 2.496293 -1.472595 24 1 0 -3.302712 0.940239 -1.415605 25 1 0 -4.461945 0.378850 0.729142 26 1 0 -5.330101 1.911459 0.678112 27 1 0 -2.334503 2.264370 0.691436 28 1 0 -3.345844 2.160695 2.219543 29 35 0 -3.842640 4.477406 0.923046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505261 0.000000 3 C 2.524232 1.390670 0.000000 4 C 3.812872 2.430078 1.393626 0.000000 5 C 4.298104 2.793040 2.399028 1.393712 0.000000 6 C 3.821423 2.445651 2.793009 2.430041 1.390554 7 C 2.522531 1.427440 2.441849 2.836486 2.441871 8 O 2.830793 2.381503 3.637313 4.143150 3.636852 9 C 5.044621 3.821417 4.298149 3.812952 2.524217 10 H 5.315236 4.219668 4.821454 4.441909 3.222678 11 H 5.169735 4.125182 4.788255 4.474001 3.283593 12 H 5.933084 4.596610 4.803512 4.017633 2.626980 13 H 5.385545 3.880529 3.385490 2.148911 1.087497 14 H 4.681410 3.411169 2.158050 1.084456 2.158120 15 H 2.718439 2.140044 1.087495 2.148853 3.385514 16 H 1.093912 2.153734 3.277576 4.468752 4.787181 17 H 1.094746 2.166389 3.229898 4.447945 4.822681 18 H 1.093491 2.154411 2.625830 4.016670 4.803275 19 C 3.949327 3.842445 5.039313 5.552066 5.026895 20 C 4.579273 4.736835 6.060005 6.653501 6.090356 21 C 4.542447 5.162888 6.528642 7.374334 7.054580 22 H 5.353150 6.016434 7.402215 8.242864 7.876389 23 H 4.992971 5.666555 6.972355 7.841535 7.581401 24 H 3.659979 4.492687 5.853390 6.833280 6.686479 25 H 4.496143 4.533764 5.858252 6.385455 5.745380 26 H 5.641426 5.704127 6.982327 7.458765 6.767194 27 H 3.241790 3.324604 4.486648 5.180044 4.917248 28 H 4.494579 4.024090 5.054612 5.296187 4.562993 29 Br 5.884563 5.899525 6.899805 7.354675 6.884928 6 7 8 9 10 6 C 0.000000 7 C 1.427564 0.000000 8 O 2.380916 1.306877 0.000000 9 C 1.505299 2.522613 2.829643 0.000000 10 H 2.166325 2.887642 2.924447 1.094886 0.000000 11 H 2.153663 2.771289 2.712942 1.093843 1.748826 12 H 2.154599 3.437213 3.901520 1.093504 1.768915 13 H 2.139973 3.422405 4.515695 2.718471 3.424925 14 H 3.411115 3.920941 5.227594 4.681484 5.323065 15 H 3.880496 3.422347 4.516315 5.385599 5.890610 16 H 4.129455 2.778496 2.728772 5.177519 5.506666 17 H 4.215048 2.879751 2.909967 5.306526 5.353631 18 H 4.597040 3.437784 3.904027 5.934047 6.265493 19 C 3.825323 3.016646 2.147160 3.913400 3.346675 20 C 4.776173 3.885303 2.671064 4.661907 4.179699 21 C 5.825519 4.680920 3.525911 5.970296 5.587498 22 H 6.601751 5.487858 4.258864 6.624561 6.278079 23 H 6.414197 5.287809 4.248834 6.598934 6.095127 24 H 5.552809 4.259599 3.231692 5.946149 5.730937 25 H 4.384143 3.554066 2.255314 4.178591 3.895821 26 H 5.433126 4.738927 3.560659 5.058541 4.410472 27 H 3.895685 2.891202 2.320047 4.359081 3.917168 28 H 3.371762 2.972047 2.346899 3.199569 2.445789 29 Br 5.880943 5.285250 4.641059 5.843880 4.971429 11 12 13 14 15 11 H 0.000000 12 H 1.779656 0.000000 13 H 3.545491 2.362893 0.000000 14 H 5.384076 4.695562 2.481401 0.000000 15 H 5.853337 5.870895 4.284643 2.481356 0.000000 16 H 5.068779 6.111599 5.852038 5.376627 3.535828 17 H 5.483063 6.260390 5.892042 5.331661 3.436419 18 H 6.109710 6.742154 5.870648 4.694253 2.360788 19 C 4.004212 4.944781 5.796804 6.586148 5.816025 20 C 4.402134 5.713695 6.858266 7.724704 6.810049 21 C 5.693596 7.052258 7.937420 8.428707 7.088239 22 H 6.194911 7.691057 8.736760 9.309010 7.961859 23 H 6.457315 7.665095 8.461780 8.863032 7.467973 24 H 5.688216 7.039351 7.647775 7.865044 6.311100 25 H 3.702686 5.222591 6.487359 7.468965 6.665157 26 H 4.789269 6.033191 7.429694 8.518434 7.777075 27 H 4.581307 5.375904 5.790883 6.175821 5.128584 28 H 3.447610 4.146341 5.183400 6.296167 5.942409 29 Br 6.133255 6.702628 7.521651 8.266157 7.545992 16 17 18 19 20 16 H 0.000000 17 H 1.748517 0.000000 18 H 1.779149 1.769489 0.000000 19 C 4.059655 3.377176 4.976968 0.000000 20 C 4.335403 4.062655 5.621484 1.495295 0.000000 21 C 4.187594 3.887800 5.445316 2.534655 1.527203 22 H 4.826048 4.799384 6.229282 3.474938 2.171917 23 H 4.819358 4.151143 5.814826 2.813585 2.167206 24 H 3.233634 3.062172 4.494101 2.795101 2.166867 25 H 4.077835 4.234765 5.565292 2.080902 1.094309 26 H 5.424211 5.089298 6.685409 2.117319 1.091919 27 H 3.550775 2.502388 4.180866 1.072214 2.251771 28 H 4.695989 4.059613 5.517404 1.072264 2.237093 29 Br 6.192606 5.014533 6.738850 2.523435 3.154998 21 22 23 24 25 21 C 0.000000 22 H 1.094017 0.000000 23 H 1.091839 1.772065 0.000000 24 H 1.092826 1.767482 1.774982 0.000000 25 H 2.161399 2.507654 3.070108 2.501783 0.000000 26 H 2.165379 2.506043 2.519715 3.072007 1.762155 27 H 2.735388 3.802482 2.837289 2.670276 2.842994 28 H 3.525173 4.376753 3.794586 3.834799 2.577198 29 Br 3.662864 4.498783 3.124314 4.274619 4.149614 26 27 28 29 26 H 0.000000 27 H 3.016344 0.000000 28 H 2.524957 1.835394 0.000000 29 Br 2.976007 2.688057 2.700900 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 -1.725322 2.418960 -0.777268 2 6 0 -2.374495 1.078251 -0.560737 3 6 0 -3.504835 0.699864 -1.277059 4 6 0 -4.124253 -0.530574 -1.066017 5 6 0 -3.594802 -1.392907 -0.107635 6 6 0 -2.465557 -1.055756 0.630453 7 6 0 -1.820396 0.199968 0.418639 8 8 0 -0.775818 0.547719 1.122808 9 6 0 -1.911323 -1.983950 1.677928 10 1 0 -0.919247 -2.359388 1.406620 11 1 0 -1.788132 -1.465671 2.633283 12 1 0 -2.567667 -2.846162 1.824738 13 1 0 -4.073336 -2.352837 0.071782 14 1 0 -5.004066 -0.810591 -1.634844 15 1 0 -3.912678 1.384906 -2.016670 16 1 0 -1.621547 2.959965 0.167818 17 1 0 -0.713225 2.321689 -1.183058 18 1 0 -2.309090 3.029524 -1.471639 19 6 0 1.192264 0.045147 0.426842 20 6 0 1.850250 0.767369 1.558812 21 6 0 2.358808 2.160502 1.194257 22 1 0 2.805682 2.651318 2.063898 23 1 0 3.114323 2.099802 0.408366 24 1 0 1.536459 2.787816 0.841428 25 1 0 1.095267 0.839609 2.347668 26 1 0 2.666454 0.152073 1.942880 27 1 0 0.906921 0.551140 -0.474375 28 1 0 0.904037 -0.982012 0.534638 29 35 0 3.222981 -0.765262 -0.832980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8387898 0.2445507 0.2313445 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 1035.2240515596 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000290 0.000033 0.000038 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. SCF Done: E(RB3LYP) = -3078.38705921 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0017 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 0.000006431 0.000002007 -0.000003605 2 6 -0.000000380 -0.000006240 -0.000000371 3 6 -0.000000151 0.000005295 -0.000000793 4 6 -0.000000471 0.000000355 0.000001117 5 6 0.000000380 0.000003745 0.000000454 6 6 -0.000000972 0.000000817 0.000000981 7 6 0.000004016 -0.000030290 -0.000016780 8 8 0.000017822 0.000023752 0.000047201 9 6 0.000000440 0.000000564 0.000000937 10 1 0.000001673 0.000001328 0.000000984 11 1 -0.000000922 0.000001602 -0.000000674 12 1 -0.000000383 -0.000001456 0.000000107 13 1 -0.000000143 0.000000949 0.000000290 14 1 0.000000022 0.000000221 0.000000145 15 1 -0.000000208 -0.000000365 -0.000000020 16 1 -0.000002882 0.000001490 0.000000477 17 1 -0.000007810 0.000001865 0.000008900 18 1 -0.000000023 -0.000002162 -0.000001589 19 6 -0.000003702 -0.000017207 -0.000024946 20 6 -0.000005206 0.000004820 -0.000009349 21 6 0.000000071 -0.000001963 0.000000408 22 1 -0.000000746 0.000000571 0.000000468 23 1 0.000001996 -0.000000846 0.000000440 24 1 -0.000001054 -0.000002052 -0.000000734 25 1 0.000003963 0.000007170 0.000002072 26 1 -0.000000247 -0.000000276 -0.000003096 27 1 -0.000004304 0.000003399 -0.000010713 28 1 -0.000006006 -0.000000275 -0.000003618 29 35 -0.000001206 0.000003182 0.000011308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047201 RMS 0.000008405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015621 RMS 0.000003450 Search for a saddle point. Step number 48 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 8 9 10 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01028 0.00035 0.00084 0.00130 0.00149 Eigenvalues --- 0.00502 0.00749 0.01068 0.01496 0.01609 Eigenvalues --- 0.01720 0.01806 0.02015 0.02164 0.02174 Eigenvalues --- 0.02182 0.02299 0.02467 0.03211 0.03557 Eigenvalues --- 0.03917 0.04505 0.04913 0.05271 0.05546 Eigenvalues --- 0.05603 0.06550 0.06677 0.07065 0.07101 Eigenvalues --- 0.07263 0.08196 0.08861 0.11333 0.11575 Eigenvalues --- 0.12170 0.13070 0.14372 0.15919 0.15980 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16018 0.18289 0.21442 Eigenvalues --- 0.22093 0.23560 0.24779 0.24941 0.28578 Eigenvalues --- 0.29658 0.30117 0.31164 0.31594 0.31707 Eigenvalues --- 0.32237 0.32770 0.34285 0.34290 0.34318 Eigenvalues --- 0.34496 0.34545 0.34572 0.34573 0.34587 Eigenvalues --- 0.34634 0.35194 0.35202 0.35520 0.37073 Eigenvalues --- 0.39628 0.43763 0.44967 0.46616 0.46765 Eigenvalues --- 0.59574 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53553 -0.44178 0.24419 0.23399 0.23000 D71 D66 D64 D70 D65 1 0.22827 -0.19495 -0.19096 -0.18535 -0.18077 RFO step: Lambda0=1.973979912D-10 Lambda=-5.19318299D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101045 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84453 0.00000 0.00000 0.00000 0.00000 2.84454 R2 2.06719 0.00000 0.00000 -0.00000 -0.00000 2.06719 R3 2.06877 0.00000 0.00000 0.00001 0.00001 2.06878 R4 2.06640 0.00000 0.00000 0.00000 0.00000 2.06640 R5 2.62799 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R6 2.69747 -0.00000 0.00000 -0.00001 -0.00001 2.69746 R7 2.63357 0.00000 0.00000 0.00001 0.00001 2.63358 R8 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R9 2.63373 0.00000 0.00000 -0.00000 -0.00000 2.63373 R10 2.04932 -0.00000 0.00000 0.00000 0.00000 2.04932 R11 2.62777 -0.00000 0.00000 -0.00000 -0.00000 2.62776 R12 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R13 2.69771 0.00000 0.00000 -0.00000 -0.00000 2.69770 R14 2.84460 -0.00000 0.00000 -0.00000 -0.00000 2.84460 R15 2.46964 -0.00001 0.00000 -0.00001 -0.00001 2.46963 R16 4.05754 0.00001 0.00000 -0.00008 -0.00008 4.05746 R17 4.26193 0.00001 0.00000 -0.00008 -0.00008 4.26185 R18 4.38425 0.00000 0.00000 0.00009 0.00009 4.38435 R19 4.43500 -0.00000 0.00000 -0.00003 -0.00003 4.43497 R20 2.06903 -0.00000 0.00000 0.00000 0.00000 2.06904 R21 2.06706 0.00000 0.00000 -0.00000 -0.00000 2.06706 R22 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 R23 4.72883 -0.00001 0.00000 -0.00224 -0.00224 4.72659 R24 2.82570 -0.00001 0.00000 -0.00002 -0.00002 2.82568 R25 2.02619 -0.00000 0.00000 -0.00001 -0.00001 2.02618 R26 2.02628 0.00000 0.00000 0.00000 0.00000 2.02629 R27 4.76860 0.00000 0.00000 0.00033 0.00033 4.76893 R28 2.88600 -0.00000 0.00000 -0.00001 -0.00001 2.88598 R29 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R30 2.06343 -0.00000 0.00000 -0.00001 -0.00001 2.06342 R31 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R32 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A1 1.93599 0.00000 0.00000 -0.00000 -0.00000 1.93598 A2 1.95292 0.00000 0.00000 -0.00001 -0.00001 1.95291 A3 1.93738 -0.00000 0.00000 0.00003 0.00003 1.93741 A4 1.85093 -0.00001 0.00000 -0.00000 -0.00000 1.85093 A5 1.89981 0.00000 0.00000 0.00001 0.00001 1.89983 A6 1.88366 0.00000 0.00000 -0.00003 -0.00003 1.88364 A7 2.11623 0.00000 0.00000 0.00001 0.00001 2.11624 A8 2.07067 -0.00000 0.00000 0.00000 0.00000 2.07067 A9 2.09613 -0.00000 0.00000 -0.00001 -0.00001 2.09612 A10 2.12174 -0.00000 0.00000 0.00000 0.00000 2.12174 A11 2.07573 -0.00000 0.00000 -0.00000 -0.00000 2.07572 A12 2.08572 0.00000 0.00000 0.00000 0.00000 2.08572 A13 2.07324 0.00000 0.00000 0.00001 0.00001 2.07325 A14 2.10498 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A15 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10496 A16 2.12172 -0.00000 0.00000 -0.00001 -0.00001 2.12171 A17 2.08569 0.00000 0.00000 0.00001 0.00001 2.08569 A18 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A19 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09615 A20 2.11630 -0.00000 0.00000 0.00001 0.00001 2.11631 A21 2.07059 0.00000 0.00000 -0.00001 -0.00001 2.07058 A22 2.05736 0.00000 0.00000 0.00002 0.00002 2.05738 A23 2.11324 -0.00000 0.00000 0.00003 0.00003 2.11326 A24 2.11220 0.00000 0.00000 -0.00004 -0.00004 2.11216 A25 2.08943 0.00001 0.00000 0.00056 0.00056 2.09000 A26 1.78154 0.00001 0.00000 0.00081 0.00081 1.78235 A27 1.83759 0.00002 0.00000 0.00022 0.00022 1.83780 A28 0.98350 -0.00001 0.00000 -0.00004 -0.00004 0.98346 A29 1.34073 -0.00001 0.00000 -0.00006 -0.00006 1.34066 A30 1.18816 -0.00001 0.00000 -0.00002 -0.00002 1.18814 A31 0.80830 0.00000 0.00000 0.00001 0.00001 0.80831 A32 1.95263 -0.00000 0.00000 -0.00003 -0.00003 1.95260 A33 1.93592 0.00000 0.00000 0.00001 0.00001 1.93592 A34 1.93759 0.00000 0.00000 0.00001 0.00001 1.93760 A35 1.85131 0.00000 0.00000 -0.00001 -0.00001 1.85130 A36 1.88258 0.00000 0.00000 0.00002 0.00002 1.88260 A37 1.90068 -0.00000 0.00000 0.00000 0.00000 1.90069 A38 2.16091 0.00001 0.00000 0.00022 0.00021 2.16112 A39 1.61572 0.00001 0.00000 0.00007 0.00007 1.61579 A40 2.91581 -0.00001 0.00000 -0.00008 -0.00008 2.91573 A41 2.12406 -0.00000 0.00000 -0.00009 -0.00009 2.12396 A42 2.10001 0.00000 0.00000 0.00005 0.00005 2.10006 A43 1.75071 0.00001 0.00000 0.00001 0.00001 1.75072 A44 2.05446 0.00000 0.00000 0.00006 0.00006 2.05452 A45 1.51686 -0.00000 0.00000 -0.00008 -0.00008 1.51678 A46 1.52965 -0.00000 0.00000 -0.00011 -0.00011 1.52954 A47 1.98933 0.00000 0.00000 0.00000 0.00000 1.98933 A48 1.84836 -0.00001 0.00000 -0.00014 -0.00014 1.84822 A49 1.89973 0.00000 0.00000 0.00002 0.00002 1.89975 A50 1.91942 0.00000 0.00000 0.00005 0.00005 1.91946 A51 1.92738 -0.00000 0.00000 0.00002 0.00002 1.92740 A52 1.87481 0.00000 0.00000 0.00004 0.00004 1.87485 A53 1.93427 -0.00000 0.00000 -0.00000 -0.00000 1.93426 A54 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 A55 1.92850 0.00000 0.00000 0.00001 0.00001 1.92851 A56 1.89068 0.00000 0.00000 0.00002 0.00002 1.89070 A57 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A58 1.89676 -0.00000 0.00000 -0.00001 -0.00001 1.89676 A59 1.74399 0.00001 0.00000 0.00009 0.00009 1.74408 A60 1.29368 -0.00000 0.00000 0.00054 0.00054 1.29422 A61 2.41019 -0.00000 0.00000 0.00108 0.00108 2.41127 A62 3.12227 0.00001 0.00000 0.00075 0.00075 3.12301 A63 3.28388 -0.00001 0.00000 0.00042 0.00042 3.28430 D1 2.20229 0.00000 0.00000 0.00041 0.00041 2.20270 D2 -0.92025 -0.00000 0.00000 0.00028 0.00028 -0.91997 D3 -2.01779 -0.00000 0.00000 0.00040 0.00040 -2.01738 D4 1.14285 -0.00001 0.00000 0.00027 0.00027 1.14313 D5 0.08775 0.00000 0.00000 0.00038 0.00038 0.08813 D6 -3.03479 -0.00000 0.00000 0.00025 0.00025 -3.03454 D7 -0.68054 -0.00000 0.00000 -0.00184 -0.00184 -0.68238 D8 1.43257 -0.00000 0.00000 -0.00186 -0.00186 1.43072 D9 -2.81703 -0.00001 0.00000 -0.00185 -0.00185 -2.81889 D10 -3.12263 -0.00000 0.00000 -0.00015 -0.00015 -3.12279 D11 0.01635 -0.00000 0.00000 -0.00014 -0.00014 0.01621 D12 -0.00037 0.00000 0.00000 -0.00002 -0.00002 -0.00039 D13 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13861 D14 3.11910 0.00000 0.00000 0.00022 0.00022 3.11931 D15 0.00686 -0.00000 0.00000 0.00020 0.00020 0.00707 D16 -0.00367 -0.00000 0.00000 0.00009 0.00009 -0.00359 D17 -3.11591 -0.00000 0.00000 0.00008 0.00008 -3.11583 D18 0.00548 -0.00000 0.00000 -0.00004 -0.00004 0.00544 D19 -3.13956 -0.00000 0.00000 -0.00002 -0.00002 -3.13958 D20 -3.13349 -0.00000 0.00000 -0.00005 -0.00005 -3.13355 D21 0.00466 0.00000 0.00000 -0.00004 -0.00004 0.00462 D22 -0.00656 -0.00000 0.00000 0.00003 0.00003 -0.00653 D23 3.13364 0.00000 0.00000 0.00005 0.00005 3.13369 D24 3.13847 -0.00000 0.00000 0.00001 0.00001 3.13848 D25 -0.00452 0.00000 0.00000 0.00003 0.00003 -0.00448 D26 0.00251 0.00000 0.00000 0.00004 0.00004 0.00255 D27 3.12590 0.00000 0.00000 0.00008 0.00008 3.12598 D28 -3.13769 0.00000 0.00000 0.00002 0.00002 -3.13767 D29 -0.01430 0.00000 0.00000 0.00005 0.00005 -0.01425 D30 0.00262 -0.00000 0.00000 -0.00010 -0.00010 0.00253 D31 3.11487 0.00000 0.00000 -0.00008 -0.00008 3.11479 D32 -3.12124 -0.00000 0.00000 -0.00013 -0.00013 -3.12137 D33 -0.00899 0.00000 0.00000 -0.00012 -0.00012 -0.00911 D34 1.99681 -0.00000 0.00000 -0.00006 -0.00006 1.99675 D35 -2.22302 -0.00000 0.00000 -0.00009 -0.00009 -2.22311 D36 -0.10729 -0.00000 0.00000 -0.00007 -0.00007 -0.10736 D37 -1.16273 -0.00000 0.00000 -0.00002 -0.00002 -1.16275 D38 0.90063 -0.00000 0.00000 -0.00006 -0.00006 0.90057 D39 3.01636 -0.00000 0.00000 -0.00004 -0.00004 3.01632 D40 -1.59975 0.00000 0.00000 0.00072 0.00072 -1.59903 D41 -1.20485 0.00000 0.00000 0.00104 0.00104 -1.20382 D42 -2.03632 0.00000 0.00000 0.00088 0.00088 -2.03544 D43 1.57213 0.00000 0.00000 0.00071 0.00071 1.57284 D44 1.96702 0.00000 0.00000 0.00102 0.00102 1.96805 D45 1.13556 -0.00000 0.00000 0.00086 0.00086 1.13642 D46 3.07821 -0.00001 0.00000 0.00075 0.00075 3.07896 D47 0.02798 -0.00001 0.00000 0.00055 0.00055 0.02852 D48 -0.20709 -0.00000 0.00000 -0.00002 -0.00002 -0.20711 D49 3.02586 -0.00000 0.00000 -0.00022 -0.00022 3.02564 D50 0.28894 0.00000 0.00000 0.00003 0.00003 0.28897 D51 -0.06150 0.00000 0.00000 -0.00000 -0.00000 -0.06150 D52 0.77448 0.00000 0.00000 0.00003 0.00003 0.77451 D53 1.10245 -0.00000 0.00000 -0.00125 -0.00125 1.10120 D54 -2.18144 0.00001 0.00000 -0.00167 -0.00167 -2.18311 D55 2.84255 0.00001 0.00000 -0.00170 -0.00170 2.84084 D56 -0.25489 0.00001 0.00000 0.00219 0.00219 -0.25270 D57 -0.66202 -0.00000 0.00000 0.00416 0.00416 -0.65785 D58 -1.73680 0.00000 0.00000 0.00003 0.00003 -1.73677 D59 0.37556 0.00000 0.00000 0.00000 0.00000 0.37556 D60 2.38659 0.00000 0.00000 -0.00001 -0.00001 2.38658 D61 -0.23471 0.00000 0.00000 0.00018 0.00018 -0.23453 D62 1.87766 0.00000 0.00000 0.00015 0.00015 1.87781 D63 -2.39450 0.00000 0.00000 0.00014 0.00014 -2.39436 D64 3.01279 0.00000 0.00000 -0.00004 -0.00004 3.01275 D65 -1.15802 0.00000 0.00000 -0.00007 -0.00007 -1.15810 D66 0.85300 0.00000 0.00000 -0.00008 -0.00008 0.85292 D67 1.38403 -0.00000 0.00000 0.00007 0.00007 1.38410 D68 -2.78679 -0.00000 0.00000 0.00004 0.00004 -2.78675 D69 -0.77576 -0.00000 0.00000 0.00003 0.00003 -0.77573 D70 -1.14732 0.00000 0.00000 -0.00214 -0.00214 -1.14946 D71 1.89102 0.00000 0.00000 -0.00193 -0.00193 1.88909 D72 -2.89634 -0.00000 0.00000 -0.00210 -0.00210 -2.89844 D73 3.11550 -0.00000 0.00000 -0.00025 -0.00025 3.11525 D74 -1.07075 -0.00000 0.00000 -0.00023 -0.00023 -1.07098 D75 1.03004 -0.00000 0.00000 -0.00025 -0.00025 1.02979 D76 1.04318 0.00000 0.00000 -0.00011 -0.00011 1.04307 D77 3.14011 0.00000 0.00000 -0.00010 -0.00010 3.14002 D78 -1.04228 0.00000 0.00000 -0.00011 -0.00011 -1.04239 D79 -1.02291 0.00000 0.00000 -0.00020 -0.00020 -1.02311 D80 1.07403 0.00000 0.00000 -0.00019 -0.00019 1.07383 D81 -3.10837 0.00000 0.00000 -0.00020 -0.00020 -3.10858 D82 -0.36201 -0.00000 0.00000 -0.00000 -0.00000 -0.36201 D83 1.79499 0.00000 0.00000 -0.00006 -0.00006 1.79493 D84 -2.38998 0.00000 0.00000 0.00002 0.00002 -2.38997 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004268 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-2.586880D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035062 0.088363 -0.003502 2 6 0 -0.007429 0.032014 1.500452 3 6 0 1.192346 -0.065563 2.196856 4 6 0 1.224340 -0.140459 3.588105 5 6 0 0.019862 -0.122897 4.289072 6 6 0 -1.202533 -0.025150 3.633455 7 6 0 -1.246375 0.057108 2.208938 8 8 0 -2.386233 0.119555 1.572745 9 6 0 -2.500256 -0.026821 4.396235 10 1 0 -3.025998 0.929607 4.308937 11 1 0 -3.183561 -0.784992 4.002837 12 1 0 -2.330256 -0.220398 5.458957 13 1 0 0.030953 -0.188206 5.374550 14 1 0 2.169044 -0.214301 4.115482 15 1 0 2.124937 -0.085932 1.637839 16 1 0 -0.694117 -0.683627 -0.411321 17 1 0 -0.425362 1.043597 -0.369110 18 1 0 0.967201 -0.046950 -0.419299 19 6 0 -3.270895 2.031251 1.156928 20 6 0 -4.399568 1.417996 0.391492 21 6 0 -4.218035 1.462340 -1.124229 22 1 0 -5.057874 0.977728 -1.630878 23 1 0 -4.156064 2.495015 -1.473303 24 1 0 -3.303981 0.939004 -1.415595 25 1 0 -4.462067 0.379342 0.730317 26 1 0 -5.330028 1.912067 0.678575 27 1 0 -2.334425 2.264411 0.689710 28 1 0 -3.344758 2.162090 2.218615 29 35 0 -3.841902 4.478043 0.920787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505263 0.000000 3 C 2.524242 1.390669 0.000000 4 C 3.812885 2.430081 1.393630 0.000000 5 C 4.298121 2.793053 2.399036 1.393712 0.000000 6 C 3.821431 2.445658 2.793008 2.430034 1.390553 7 C 2.522528 1.427434 2.441833 2.836470 2.441867 8 O 2.830819 2.381511 3.637308 4.143129 3.636827 9 C 5.044615 3.821414 4.298148 3.812952 2.524224 10 H 5.315123 4.219600 4.821377 4.441848 3.222642 11 H 5.169773 4.125196 4.788288 4.474038 3.283629 12 H 5.933104 4.596629 4.803540 4.017665 2.627012 13 H 5.385564 3.880542 3.385501 2.148916 1.087497 14 H 4.681422 3.411171 2.158052 1.084456 2.158118 15 H 2.718450 2.140040 1.087494 2.148857 3.385521 16 H 1.093910 2.153731 3.277702 4.468882 4.787262 17 H 1.094749 2.166387 3.229767 4.447814 4.822613 18 H 1.093493 2.154434 2.625891 4.016734 4.803330 19 C 3.948675 3.842547 5.039702 5.552844 5.027899 20 C 4.579614 4.737259 6.060510 6.653981 6.090718 21 C 4.543249 5.163718 6.529649 7.375263 7.055252 22 H 5.354248 6.017192 7.403057 8.243442 7.876585 23 H 4.993490 5.667518 6.973673 7.842979 7.582664 24 H 3.661069 4.493686 5.854563 6.834320 6.687211 25 H 4.496836 4.534042 5.858418 6.385324 5.744969 26 H 5.641613 5.704396 6.982661 7.459086 6.767429 27 H 3.240802 3.325027 4.487580 5.181592 4.919077 28 H 4.493577 4.023772 5.054525 5.296592 4.563839 29 Br 5.883506 5.899692 6.900461 7.356083 6.886742 6 7 8 9 10 6 C 0.000000 7 C 1.427563 0.000000 8 O 2.380885 1.306874 0.000000 9 C 1.505297 2.522604 2.829580 0.000000 10 H 2.166301 2.887614 2.924420 1.094888 0.000000 11 H 2.153665 2.771263 2.712801 1.093842 1.748820 12 H 2.154609 3.437213 3.901455 1.093504 1.768931 13 H 2.139974 3.422403 4.515665 2.718486 3.424907 14 H 3.411109 3.920925 5.227573 4.681488 5.323008 15 H 3.880495 3.422332 4.516317 5.385597 5.890520 16 H 4.129442 2.778387 2.728529 5.177463 5.506453 17 H 4.215062 2.879854 2.910270 5.306552 5.353544 18 H 4.597069 3.437787 3.904035 5.934057 6.265423 19 C 3.826237 3.017060 2.147117 3.914416 3.347948 20 C 4.776403 3.885583 2.671110 4.661851 4.179904 21 C 5.825928 4.681394 3.525938 5.970250 5.587849 22 H 6.601713 5.488101 4.258794 6.623942 6.277916 23 H 6.415104 5.288533 4.248943 6.599457 6.096052 24 H 5.553249 4.260132 3.231707 5.946104 5.731285 25 H 4.383650 3.553988 2.255274 4.177634 3.895075 26 H 5.433262 4.739104 3.560698 5.058447 4.410591 27 H 3.897294 2.892075 2.320095 4.360685 3.919029 28 H 3.372672 2.972248 2.346885 3.201023 2.447462 29 Br 5.882481 5.285903 4.641168 5.845729 4.973596 11 12 13 14 15 11 H 0.000000 12 H 1.779658 0.000000 13 H 3.545540 2.362937 0.000000 14 H 5.384121 4.695600 2.481404 0.000000 15 H 5.853380 5.870926 4.284652 2.481358 0.000000 16 H 5.068767 6.111603 5.852134 5.376792 3.536009 17 H 5.483186 6.260406 5.891960 5.331493 3.436234 18 H 6.109732 6.742196 5.870707 4.694323 2.360866 19 C 4.004754 4.945926 5.797976 6.586993 5.816248 20 C 4.401551 5.713633 6.858591 7.725229 6.810606 21 C 5.692754 7.052210 7.938031 8.429738 7.089391 22 H 6.193462 7.690330 8.736795 9.309668 7.962955 23 H 6.456959 7.665721 8.463089 8.864643 7.469368 24 H 5.687360 7.039305 7.648428 7.866188 6.312456 25 H 3.701303 5.221527 6.486774 7.468827 6.665485 26 H 4.788754 6.033084 7.429902 8.518794 7.777448 27 H 4.582216 5.377734 5.792933 6.177472 5.129227 28 H 3.448874 4.147926 5.184520 6.296614 5.942093 29 Br 6.134492 6.704880 7.523888 8.267747 7.546337 16 17 18 19 20 16 H 0.000000 17 H 1.748518 0.000000 18 H 1.779157 1.769476 0.000000 19 C 4.058294 3.376583 4.976432 0.000000 20 C 4.334939 4.063620 5.621892 1.495285 0.000000 21 C 4.187053 3.889720 5.446243 2.534643 1.527197 22 H 4.825950 4.801725 6.230524 3.474919 2.171907 23 H 4.818366 4.152589 5.815527 2.813666 2.167193 24 H 3.233092 3.064721 4.495298 2.794991 2.166866 25 H 4.078074 4.236149 5.565995 2.080791 1.094308 26 H 5.423760 5.089954 6.685669 2.117323 1.091915 27 H 3.548775 2.501201 4.180075 1.072210 2.251704 28 H 4.694738 4.058352 5.516470 1.072265 2.237114 29 Br 6.190792 5.013183 6.737869 2.523609 3.155160 21 22 23 24 25 21 C 0.000000 22 H 1.094016 0.000000 23 H 1.091839 1.772076 0.000000 24 H 1.092827 1.767481 1.774978 0.000000 25 H 2.161429 2.507647 3.070122 2.501863 0.000000 26 H 2.165383 2.506118 2.519643 3.072013 1.762180 27 H 2.735266 3.802349 2.837282 2.670028 2.842885 28 H 3.525177 4.376765 3.794643 3.834721 2.577130 29 Br 3.663064 4.499088 3.124543 4.274674 4.149727 26 27 28 29 26 H 0.000000 27 H 3.016274 0.000000 28 H 2.524982 1.835427 0.000000 29 Br 2.976142 2.688132 2.700953 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 -1.724157 2.418793 -0.777148 2 6 0 -2.374280 1.078530 -0.560689 3 6 0 -3.504959 0.701016 -1.276935 4 6 0 -4.125131 -0.529077 -1.066074 5 6 0 -3.596076 -1.391980 -0.107987 6 6 0 -2.466509 -1.055709 0.630008 7 6 0 -1.820634 0.199686 0.418431 8 8 0 -0.775793 0.546613 1.122611 9 6 0 -1.912619 -1.984530 1.677107 10 1 0 -0.920831 -2.360482 1.405450 11 1 0 -1.788873 -1.466587 2.632572 12 1 0 -2.569457 -2.846380 1.823842 13 1 0 -4.075167 -2.351665 0.071255 14 1 0 -5.005212 -0.808401 -1.634828 15 1 0 -3.912458 1.386473 -2.016351 16 1 0 -1.619527 2.959449 0.168041 17 1 0 -0.712317 2.320832 -1.183422 18 1 0 -2.307729 3.030017 -1.471105 19 6 0 1.192432 0.044705 0.426701 20 6 0 1.850197 0.765078 1.559963 21 6 0 2.359163 2.158646 1.197676 22 1 0 2.805633 2.648148 2.068264 23 1 0 3.115091 2.098941 0.412106 24 1 0 1.537107 2.786594 0.845291 25 1 0 1.094866 0.836246 2.348583 26 1 0 2.666123 0.149034 1.943409 27 1 0 0.907672 0.552165 -0.473872 28 1 0 0.903969 -0.982566 0.532796 29 35 0 3.223511 -0.764448 -0.833693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8389232 0.2444580 0.2313121 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 1035.1805162916 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. One-electron integrals computed using PRISM. NBasis= 473 RedAO= T EigKep= 1.00D-06 NBF= 473 NBsUse= 473 1.00D-06 EigRej= -1.00D+00 NBFU= 473 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316713/Gau-204036.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000366 0.000037 0.000065 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3078.38705925 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0017 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 0.000005706 -0.000001807 -0.000004602 2 6 0.000002946 0.000000360 -0.000000993 3 6 0.000000187 0.000004822 0.000001042 4 6 0.000001004 -0.000000271 -0.000000641 5 6 -0.000000392 0.000003717 -0.000000647 6 6 0.000001028 -0.000001555 0.000001905 7 6 -0.000000486 -0.000017987 -0.000016642 8 8 0.000003039 0.000014732 0.000039210 9 6 -0.000000476 0.000000820 -0.000000924 10 1 0.000000636 0.000001277 0.000000851 11 1 -0.000000406 0.000001166 -0.000000413 12 1 0.000000288 -0.000000457 -0.000000355 13 1 0.000000318 0.000000704 0.000000087 14 1 0.000000248 0.000000443 -0.000000121 15 1 0.000000403 -0.000000483 0.000000187 16 1 -0.000001929 0.000000332 0.000000529 17 1 -0.000006333 0.000001409 0.000009240 18 1 -0.000001040 -0.000002457 0.000000826 19 6 0.000002485 -0.000006189 -0.000026909 20 6 0.000006607 0.000000702 0.000001864 21 6 0.000000662 -0.000002619 0.000000496 22 1 -0.000001312 0.000001788 -0.000000700 23 1 0.000001920 -0.000000725 -0.000000108 24 1 -0.000001446 -0.000002544 -0.000000261 25 1 -0.000004707 0.000001669 -0.000003562 26 1 -0.000001663 -0.000002085 -0.000000950 27 1 -0.000001125 0.000005471 -0.000004080 28 1 -0.000004342 -0.000001337 -0.000003939 29 35 -0.000001817 0.000001104 0.000009612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039210 RMS 0.000006517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008937 RMS 0.000002185 Search for a saddle point. Step number 49 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 8 9 10 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01031 0.00034 0.00080 0.00134 0.00165 Eigenvalues --- 0.00504 0.00763 0.00999 0.01496 0.01597 Eigenvalues --- 0.01724 0.01805 0.02015 0.02164 0.02174 Eigenvalues --- 0.02181 0.02299 0.02467 0.03206 0.03556 Eigenvalues --- 0.03913 0.04494 0.04894 0.05271 0.05546 Eigenvalues --- 0.05603 0.06539 0.06623 0.07065 0.07100 Eigenvalues --- 0.07185 0.08156 0.08833 0.11307 0.11573 Eigenvalues --- 0.12143 0.13064 0.14368 0.15900 0.15963 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16014 0.18259 0.21441 Eigenvalues --- 0.22093 0.23560 0.24779 0.24941 0.28572 Eigenvalues --- 0.29658 0.30116 0.31161 0.31593 0.31707 Eigenvalues --- 0.32236 0.32770 0.34285 0.34290 0.34318 Eigenvalues --- 0.34496 0.34545 0.34572 0.34572 0.34587 Eigenvalues --- 0.34634 0.35194 0.35202 0.35520 0.37072 Eigenvalues --- 0.39627 0.43762 0.44967 0.46616 0.46765 Eigenvalues --- 0.59570 Eigenvectors required to have negative eigenvalues: R27 R16 D62 D61 D63 1 0.53473 -0.44108 0.24679 0.23636 0.23271 D71 D66 D64 D70 D65 1 0.22718 -0.19178 -0.18812 -0.18599 -0.17769 RFO step: Lambda0=1.780733547D-12 Lambda=-1.81817296D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029621 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84454 -0.00000 0.00000 -0.00001 -0.00001 2.84452 R2 2.06719 0.00000 0.00000 -0.00001 -0.00001 2.06718 R3 2.06878 0.00000 0.00000 0.00001 0.00001 2.06878 R4 2.06640 -0.00000 0.00000 -0.00000 -0.00000 2.06640 R5 2.62798 0.00000 0.00000 0.00000 0.00000 2.62798 R6 2.69746 0.00000 0.00000 -0.00000 -0.00000 2.69746 R7 2.63358 -0.00000 0.00000 -0.00000 -0.00000 2.63358 R8 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 R9 2.63373 0.00000 0.00000 0.00000 0.00000 2.63373 R10 2.04932 0.00000 0.00000 0.00000 0.00000 2.04933 R11 2.62776 0.00000 0.00000 0.00000 0.00000 2.62777 R12 2.05507 -0.00000 0.00000 -0.00000 -0.00000 2.05507 R13 2.69770 -0.00000 0.00000 -0.00000 -0.00000 2.69770 R14 2.84460 -0.00000 0.00000 -0.00000 -0.00000 2.84460 R15 2.46963 -0.00000 0.00000 -0.00000 -0.00000 2.46963 R16 4.05746 0.00000 0.00000 -0.00003 -0.00003 4.05744 R17 4.26185 0.00001 0.00000 -0.00020 -0.00020 4.26165 R18 4.38435 0.00000 0.00000 0.00015 0.00015 4.38449 R19 4.43497 -0.00000 0.00000 -0.00012 -0.00012 4.43485 R20 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 R21 2.06706 0.00000 0.00000 0.00000 0.00000 2.06706 R22 2.06642 -0.00000 0.00000 -0.00000 -0.00000 2.06642 R23 4.72659 -0.00000 0.00000 -0.00034 -0.00034 4.72624 R24 2.82568 -0.00000 0.00000 -0.00001 -0.00001 2.82567 R25 2.02618 -0.00000 0.00000 -0.00000 -0.00000 2.02618 R26 2.02629 -0.00000 0.00000 -0.00000 -0.00000 2.02628 R27 4.76893 0.00000 0.00000 0.00010 0.00010 4.76903 R28 2.88598 0.00000 0.00000 0.00000 0.00000 2.88598 R29 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R30 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R31 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R32 2.06328 0.00000 0.00000 -0.00000 -0.00000 2.06327 R33 2.06514 -0.00000 0.00000 0.00000 0.00000 2.06515 A1 1.93598 0.00000 0.00000 -0.00000 -0.00000 1.93598 A2 1.95291 -0.00000 0.00000 -0.00003 -0.00003 1.95288 A3 1.93741 -0.00000 0.00000 0.00000 0.00000 1.93741 A4 1.85093 -0.00000 0.00000 0.00002 0.00002 1.85095 A5 1.89983 0.00000 0.00000 0.00002 0.00002 1.89985 A6 1.88364 0.00000 0.00000 -0.00001 -0.00001 1.88362 A7 2.11624 0.00000 0.00000 0.00000 0.00000 2.11624 A8 2.07067 -0.00000 0.00000 -0.00000 -0.00000 2.07066 A9 2.09612 0.00000 0.00000 0.00000 0.00000 2.09613 A10 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12174 A11 2.07572 0.00000 0.00000 0.00000 0.00000 2.07573 A12 2.08572 -0.00000 0.00000 -0.00000 -0.00000 2.08572 A13 2.07325 -0.00000 0.00000 -0.00000 -0.00000 2.07324 A14 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A15 2.10496 0.00000 0.00000 0.00000 0.00000 2.10497 A16 2.12171 0.00000 0.00000 0.00000 0.00000 2.12171 A17 2.08569 -0.00000 0.00000 -0.00000 -0.00000 2.08569 A18 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A19 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A20 2.11631 0.00000 0.00000 0.00001 0.00001 2.11632 A21 2.07058 -0.00000 0.00000 -0.00001 -0.00001 2.07057 A22 2.05738 -0.00000 0.00000 -0.00001 -0.00001 2.05737 A23 2.11326 0.00000 0.00000 0.00003 0.00003 2.11329 A24 2.11216 -0.00000 0.00000 -0.00002 -0.00002 2.11214 A25 2.09000 0.00001 0.00000 0.00023 0.00023 2.09023 A26 1.78235 0.00000 0.00000 0.00024 0.00024 1.78259 A27 1.83780 0.00001 0.00000 0.00019 0.00019 1.83800 A28 0.98346 -0.00000 0.00000 0.00001 0.00001 0.98348 A29 1.34066 -0.00000 0.00000 -0.00005 -0.00005 1.34062 A30 1.18814 -0.00000 0.00000 0.00008 0.00008 1.18822 A31 0.80831 -0.00000 0.00000 0.00001 0.00001 0.80832 A32 1.95260 -0.00000 0.00000 -0.00001 -0.00001 1.95259 A33 1.93592 0.00000 0.00000 0.00000 0.00000 1.93592 A34 1.93760 -0.00000 0.00000 -0.00000 -0.00000 1.93760 A35 1.85130 0.00000 0.00000 -0.00000 -0.00000 1.85130 A36 1.88260 0.00000 0.00000 0.00001 0.00001 1.88261 A37 1.90069 0.00000 0.00000 0.00000 0.00000 1.90069 A38 2.16112 0.00001 0.00000 -0.00018 -0.00018 2.16094 A39 1.61579 0.00000 0.00000 0.00002 0.00002 1.61582 A40 2.91573 -0.00001 0.00000 -0.00003 -0.00003 2.91570 A41 2.12396 -0.00000 0.00000 -0.00004 -0.00004 2.12392 A42 2.10006 -0.00000 0.00000 0.00002 0.00002 2.10008 A43 1.75072 0.00001 0.00000 0.00002 0.00002 1.75073 A44 2.05452 0.00000 0.00000 0.00003 0.00003 2.05456 A45 1.51678 -0.00000 0.00000 -0.00000 -0.00000 1.51678 A46 1.52954 -0.00000 0.00000 -0.00008 -0.00008 1.52946 A47 1.98933 -0.00000 0.00000 0.00001 0.00001 1.98934 A48 1.84822 0.00000 0.00000 -0.00004 -0.00004 1.84818 A49 1.89975 0.00000 0.00000 0.00001 0.00001 1.89976 A50 1.91946 -0.00000 0.00000 0.00000 0.00000 1.91947 A51 1.92740 0.00000 0.00000 0.00001 0.00001 1.92741 A52 1.87485 -0.00000 0.00000 0.00001 0.00001 1.87487 A53 1.93426 0.00000 0.00000 0.00000 0.00000 1.93426 A54 1.92999 -0.00000 0.00000 -0.00000 -0.00000 1.92999 A55 1.92851 0.00000 0.00000 0.00001 0.00001 1.92851 A56 1.89070 -0.00000 0.00000 0.00000 0.00000 1.89070 A57 1.88229 -0.00000 0.00000 -0.00000 -0.00000 1.88229 A58 1.89676 0.00000 0.00000 -0.00000 -0.00000 1.89675 A59 1.74408 -0.00000 0.00000 0.00012 0.00012 1.74421 A60 1.29422 -0.00000 0.00000 0.00025 0.00025 1.29447 A61 2.41127 -0.00000 0.00000 0.00034 0.00034 2.41161 A62 3.12301 0.00000 0.00000 0.00019 0.00019 3.12320 A63 3.28430 -0.00001 0.00000 -0.00019 -0.00019 3.28411 D1 2.20270 0.00000 0.00000 0.00053 0.00053 2.20324 D2 -0.91997 0.00000 0.00000 0.00049 0.00049 -0.91948 D3 -2.01738 -0.00000 0.00000 0.00054 0.00054 -2.01685 D4 1.14313 -0.00000 0.00000 0.00049 0.00049 1.14362 D5 0.08813 0.00000 0.00000 0.00050 0.00050 0.08863 D6 -3.03454 -0.00000 0.00000 0.00046 0.00046 -3.03408 D7 -0.68238 -0.00000 0.00000 -0.00112 -0.00112 -0.68350 D8 1.43072 -0.00000 0.00000 -0.00113 -0.00113 1.42959 D9 -2.81889 -0.00000 0.00000 -0.00109 -0.00109 -2.81998 D10 -3.12279 0.00000 0.00000 -0.00006 -0.00006 -3.12285 D11 0.01621 -0.00000 0.00000 -0.00007 -0.00007 0.01614 D12 -0.00039 0.00000 0.00000 -0.00002 -0.00002 -0.00041 D13 3.13861 0.00000 0.00000 -0.00003 -0.00003 3.13859 D14 3.11931 0.00000 0.00000 0.00009 0.00009 3.11940 D15 0.00707 -0.00000 0.00000 0.00008 0.00008 0.00715 D16 -0.00359 -0.00000 0.00000 0.00005 0.00005 -0.00354 D17 -3.11583 -0.00000 0.00000 0.00004 0.00004 -3.11579 D18 0.00544 -0.00000 0.00000 -0.00002 -0.00002 0.00542 D19 -3.13958 -0.00000 0.00000 -0.00001 -0.00001 -3.13959 D20 -3.13355 0.00000 0.00000 -0.00001 -0.00001 -3.13356 D21 0.00462 0.00000 0.00000 -0.00000 -0.00000 0.00462 D22 -0.00653 0.00000 0.00000 0.00003 0.00003 -0.00650 D23 3.13369 0.00000 0.00000 0.00002 0.00002 3.13371 D24 3.13848 -0.00000 0.00000 0.00002 0.00002 3.13850 D25 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D26 0.00255 0.00000 0.00000 -0.00000 -0.00000 0.00255 D27 3.12598 0.00000 0.00000 0.00002 0.00002 3.12600 D28 -3.13767 0.00000 0.00000 0.00001 0.00001 -3.13767 D29 -0.01425 0.00000 0.00000 0.00003 0.00003 -0.01422 D30 0.00253 0.00000 0.00000 -0.00004 -0.00004 0.00249 D31 3.11479 0.00000 0.00000 -0.00003 -0.00003 3.11476 D32 -3.12137 -0.00000 0.00000 -0.00006 -0.00006 -3.12143 D33 -0.00911 0.00000 0.00000 -0.00005 -0.00005 -0.00916 D34 1.99675 -0.00000 0.00000 0.00004 0.00004 1.99679 D35 -2.22311 -0.00000 0.00000 0.00003 0.00003 -2.22308 D36 -0.10736 -0.00000 0.00000 0.00003 0.00003 -0.10733 D37 -1.16275 -0.00000 0.00000 0.00006 0.00006 -1.16269 D38 0.90057 -0.00000 0.00000 0.00005 0.00005 0.90062 D39 3.01632 -0.00000 0.00000 0.00005 0.00005 3.01637 D40 -1.59903 0.00000 0.00000 0.00031 0.00031 -1.59872 D41 -1.20382 0.00000 0.00000 0.00033 0.00033 -1.20348 D42 -2.03544 0.00000 0.00000 0.00028 0.00028 -2.03517 D43 1.57284 0.00000 0.00000 0.00030 0.00030 1.57313 D44 1.96805 -0.00000 0.00000 0.00032 0.00032 1.96837 D45 1.13642 -0.00000 0.00000 0.00027 0.00027 1.13669 D46 3.07896 -0.00001 0.00000 0.00001 0.00001 3.07897 D47 0.02852 -0.00001 0.00000 -0.00054 -0.00054 0.02798 D48 -0.20711 0.00000 0.00000 0.00013 0.00013 -0.20698 D49 3.02564 -0.00000 0.00000 -0.00042 -0.00042 3.02522 D50 0.28897 -0.00000 0.00000 -0.00018 -0.00018 0.28879 D51 -0.06150 -0.00000 0.00000 -0.00024 -0.00024 -0.06173 D52 0.77451 0.00000 0.00000 -0.00021 -0.00021 0.77430 D53 1.10120 -0.00000 0.00000 -0.00054 -0.00054 1.10066 D54 -2.18311 0.00000 0.00000 -0.00034 -0.00034 -2.18345 D55 2.84084 0.00000 0.00000 -0.00050 -0.00050 2.84035 D56 -0.25270 0.00000 0.00000 0.00113 0.00113 -0.25157 D57 -0.65785 -0.00000 0.00000 0.00170 0.00170 -0.65615 D58 -1.73677 0.00000 0.00000 -0.00025 -0.00025 -1.73702 D59 0.37556 0.00000 0.00000 -0.00027 -0.00027 0.37530 D60 2.38658 0.00000 0.00000 -0.00027 -0.00027 2.38632 D61 -0.23453 0.00000 0.00000 -0.00012 -0.00012 -0.23465 D62 1.87781 0.00000 0.00000 -0.00014 -0.00014 1.87766 D63 -2.39436 0.00000 0.00000 -0.00014 -0.00014 -2.39450 D64 3.01275 0.00000 0.00000 -0.00020 -0.00020 3.01255 D65 -1.15810 0.00000 0.00000 -0.00022 -0.00022 -1.15832 D66 0.85292 0.00000 0.00000 -0.00022 -0.00022 0.85270 D67 1.38410 0.00000 0.00000 -0.00012 -0.00012 1.38398 D68 -2.78675 0.00000 0.00000 -0.00014 -0.00014 -2.78689 D69 -0.77573 -0.00000 0.00000 -0.00015 -0.00015 -0.77588 D70 -1.14946 0.00000 0.00000 -0.00063 -0.00063 -1.15010 D71 1.88909 0.00000 0.00000 -0.00056 -0.00056 1.88853 D72 -2.89844 -0.00000 0.00000 -0.00065 -0.00065 -2.89909 D73 3.11525 0.00000 0.00000 0.00002 0.00002 3.11527 D74 -1.07098 0.00000 0.00000 0.00002 0.00002 -1.07096 D75 1.02979 0.00000 0.00000 0.00002 0.00002 1.02981 D76 1.04307 0.00000 0.00000 0.00006 0.00006 1.04313 D77 3.14002 0.00000 0.00000 0.00007 0.00007 3.14008 D78 -1.04239 0.00000 0.00000 0.00006 0.00006 -1.04233 D79 -1.02311 0.00000 0.00000 0.00004 0.00004 -1.02307 D80 1.07383 0.00000 0.00000 0.00005 0.00005 1.07388 D81 -3.10858 0.00000 0.00000 0.00004 0.00004 -3.10853 D82 -0.36201 0.00000 0.00000 0.00023 0.00023 -0.36178 D83 1.79493 0.00000 0.00000 0.00022 0.00022 1.79515 D84 -2.38997 -0.00000 0.00000 0.00023 0.00023 -2.38973 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-9.089921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0947 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4274 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3936 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3937 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0875 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4276 -DE/DX = 0.0 ! ! R14 R(6,9) 1.5053 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3069 -DE/DX = 0.0 ! ! R16 R(8,19) 2.1471 -DE/DX = 0.0 ! ! R17 R(8,25) 2.2553 -DE/DX = 0.0 ! ! R18 R(8,27) 2.3201 -DE/DX = 0.0 ! ! R19 R(8,28) 2.3469 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R21 R(9,11) 1.0938 -DE/DX = 0.0 ! ! R22 R(9,12) 1.0935 -DE/DX = 0.0 ! ! R23 R(17,27) 2.5012 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4953 -DE/DX = 0.0 ! ! R25 R(19,27) 1.0722 -DE/DX = 0.0 ! ! R26 R(19,28) 1.0723 -DE/DX = 0.0 ! ! R27 R(19,29) 2.5236 -DE/DX = 0.0 ! ! R28 R(20,21) 1.5272 -DE/DX = 0.0 ! ! R29 R(20,25) 1.0943 -DE/DX = 0.0 ! ! R30 R(20,26) 1.0919 -DE/DX = 0.0 ! ! R31 R(21,22) 1.094 -DE/DX = 0.0 ! ! R32 R(21,23) 1.0918 -DE/DX = 0.0 ! ! R33 R(21,24) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.9237 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8936 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.0055 -DE/DX = 0.0 ! ! A4 A(16,1,17) 106.0502 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.852 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.9243 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2516 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.6405 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.099 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5667 -DE/DX = 0.0 ! ! A11 A(2,3,15) 118.9302 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.503 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.7882 -DE/DX = 0.0 ! ! A14 A(3,4,14) 120.6061 -DE/DX = 0.0 ! ! A15 A(5,4,14) 120.6054 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.5652 -DE/DX = 0.0 ! ! A17 A(4,5,13) 119.5014 -DE/DX = 0.0 ! ! A18 A(6,5,13) 118.9333 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1006 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.2558 -DE/DX = 0.0 ! ! A21 A(7,6,9) 118.6356 -DE/DX = 0.0 ! ! A22 A(2,7,6) 117.8791 -DE/DX = 0.0 ! ! A23 A(2,7,8) 121.0812 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.0179 -DE/DX = 0.0 ! ! A25 A(7,8,19) 119.7481 -DE/DX = 0.0 ! ! A26 A(7,8,27) 102.121 -DE/DX = 0.0 ! ! A27 A(7,8,28) 105.2983 -DE/DX = 0.0 ! ! A28 A(19,8,25) 56.3484 -DE/DX = 0.0 ! ! A29 A(25,8,27) 76.8144 -DE/DX = 0.0 ! ! A30 A(25,8,28) 68.0756 -DE/DX = 0.0 ! ! A31 A(27,8,28) 46.313 -DE/DX = 0.0 ! ! A32 A(6,9,10) 111.8756 -DE/DX = 0.0 ! ! A33 A(6,9,11) 110.9202 -DE/DX = 0.0 ! ! A34 A(6,9,12) 111.0165 -DE/DX = 0.0 ! ! A35 A(10,9,11) 106.0716 -DE/DX = 0.0 ! ! A36 A(10,9,12) 107.8651 -DE/DX = 0.0 ! ! A37 A(11,9,12) 108.9013 -DE/DX = 0.0 ! ! A38 A(1,17,27) 123.8231 -DE/DX = 0.0 ! ! A39 A(8,19,20) 92.5782 -DE/DX = 0.0 ! ! A40 A(8,19,29) 167.059 -DE/DX = 0.0 ! ! A41 A(20,19,27) 121.6942 -DE/DX = 0.0 ! ! A42 A(20,19,28) 120.3246 -DE/DX = 0.0 ! ! A43 A(20,19,29) 100.3087 -DE/DX = 0.0 ! ! A44 A(27,19,28) 117.7156 -DE/DX = 0.0 ! ! A45 A(27,19,29) 86.905 -DE/DX = 0.0 ! ! A46 A(28,19,29) 87.6362 -DE/DX = 0.0 ! ! A47 A(19,20,21) 113.9803 -DE/DX = 0.0 ! ! A48 A(19,20,25) 105.8953 -DE/DX = 0.0 ! ! A49 A(19,20,26) 108.8474 -DE/DX = 0.0 ! ! A50 A(21,20,25) 109.9772 -DE/DX = 0.0 ! ! A51 A(21,20,26) 110.4319 -DE/DX = 0.0 ! ! A52 A(25,20,26) 107.4213 -DE/DX = 0.0 ! ! A53 A(20,21,22) 110.8251 -DE/DX = 0.0 ! ! A54 A(20,21,23) 110.5802 -DE/DX = 0.0 ! ! A55 A(20,21,24) 110.4953 -DE/DX = 0.0 ! ! A56 A(22,21,23) 108.329 -DE/DX = 0.0 ! ! A57 A(22,21,24) 107.8475 -DE/DX = 0.0 ! ! A58 A(23,21,24) 108.6762 -DE/DX = 0.0 ! ! A59 A(8,25,20) 99.9286 -DE/DX = 0.0 ! ! A60 A(8,27,17) 74.1534 -DE/DX = 0.0 ! ! A61 A(17,27,19) 138.1554 -DE/DX = 0.0 ! ! A62 L(7,8,25,27,-1) 178.9354 -DE/DX = 0.0 ! ! A63 L(7,8,25,27,-2) 188.1768 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 126.2056 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -52.7104 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -115.5876 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 65.4964 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 5.0495 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -173.8665 -DE/DX = 0.0 ! ! D7 D(2,1,17,27) -39.0975 -DE/DX = 0.0 ! ! D8 D(16,1,17,27) 81.9741 -DE/DX = 0.0 ! ! D9 D(18,1,17,27) -161.5103 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.9226 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) 0.929 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -0.0223 -DE/DX = 0.0 ! ! D13 D(7,2,3,15) 179.8293 -DE/DX = 0.0 ! ! D14 D(1,2,7,6) 178.7234 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) 0.4049 -DE/DX = 0.0 ! ! D16 D(3,2,7,6) -0.2055 -DE/DX = 0.0 ! ! D17 D(3,2,7,8) -178.5239 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 0.3116 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -179.8846 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) -179.5392 -DE/DX = 0.0 ! ! D21 D(15,3,4,14) 0.2647 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -0.3743 -DE/DX = 0.0 ! ! D23 D(3,4,5,13) 179.547 -DE/DX = 0.0 ! ! D24 D(14,4,5,6) 179.8219 -DE/DX = 0.0 ! ! D25 D(14,4,5,13) -0.2568 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 0.1462 -DE/DX = 0.0 ! ! D27 D(4,5,6,9) 179.1053 -DE/DX = 0.0 ! ! D28 D(13,5,6,7) -179.7755 -DE/DX = 0.0 ! ! D29 D(13,5,6,9) -0.8164 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) 0.1449 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 178.4645 -DE/DX = 0.0 ! ! D32 D(9,6,7,2) -178.8413 -DE/DX = 0.0 ! ! D33 D(9,6,7,8) -0.5217 -DE/DX = 0.0 ! ! D34 D(5,6,9,10) 114.4053 -DE/DX = 0.0 ! ! D35 D(5,6,9,11) -127.375 -DE/DX = 0.0 ! ! D36 D(5,6,9,12) -6.1515 -DE/DX = 0.0 ! ! D37 D(7,6,9,10) -66.6207 -DE/DX = 0.0 ! ! D38 D(7,6,9,11) 51.599 -DE/DX = 0.0 ! ! D39 D(7,6,9,12) 172.8225 -DE/DX = 0.0 ! ! D40 D(2,7,8,19) -91.6175 -DE/DX = 0.0 ! ! D41 D(2,7,8,27) -68.9736 -DE/DX = 0.0 ! ! D42 D(2,7,8,28) -116.6222 -DE/DX = 0.0 ! ! D43 D(6,7,8,19) 90.1168 -DE/DX = 0.0 ! ! D44 D(6,7,8,27) 112.7608 -DE/DX = 0.0 ! ! D45 D(6,7,8,28) 65.1122 -DE/DX = 0.0 ! ! D46 D(7,8,19,20) 176.4116 -DE/DX = 0.0 ! ! D47 D(7,8,19,29) 1.6343 -DE/DX = 0.0 ! ! D48 D(25,8,19,20) -11.8665 -DE/DX = 0.0 ! ! D49 D(25,8,19,29) 173.3562 -DE/DX = 0.0 ! ! D50 D(19,8,25,20) 16.5567 -DE/DX = 0.0 ! ! D51 D(27,8,25,20) -3.5235 -DE/DX = 0.0 ! ! D52 D(28,8,25,20) 44.3761 -DE/DX = 0.0 ! ! D53 D(7,8,27,17) 63.094 -DE/DX = 0.0 ! ! D54 D(25,8,27,17) -125.0828 -DE/DX = 0.0 ! ! D55 D(28,8,27,17) 162.7683 -DE/DX = 0.0 ! ! D56 D(1,17,27,8) -14.4788 -DE/DX = 0.0 ! ! D57 D(1,17,27,19) -37.6921 -DE/DX = 0.0 ! ! D58 D(8,19,20,21) -99.5097 -DE/DX = 0.0 ! ! D59 D(8,19,20,25) 21.5182 -DE/DX = 0.0 ! ! D60 D(8,19,20,26) 136.7411 -DE/DX = 0.0 ! ! D61 D(27,19,20,21) -13.4376 -DE/DX = 0.0 ! ! D62 D(27,19,20,25) 107.5904 -DE/DX = 0.0 ! ! D63 D(27,19,20,26) -137.1867 -DE/DX = 0.0 ! ! D64 D(28,19,20,21) 172.6181 -DE/DX = 0.0 ! ! D65 D(28,19,20,25) -66.354 -DE/DX = 0.0 ! ! D66 D(28,19,20,26) 48.8689 -DE/DX = 0.0 ! ! D67 D(29,19,20,21) 79.303 -DE/DX = 0.0 ! ! D68 D(29,19,20,25) -159.669 -DE/DX = 0.0 ! ! D69 D(29,19,20,26) -44.4461 -DE/DX = 0.0 ! ! D70 D(20,19,27,17) -65.8593 -DE/DX = 0.0 ! ! D71 D(28,19,27,17) 108.2367 -DE/DX = 0.0 ! ! D72 D(29,19,27,17) -166.0682 -DE/DX = 0.0 ! ! D73 D(19,20,21,22) 178.4909 -DE/DX = 0.0 ! ! D74 D(19,20,21,23) -61.3627 -DE/DX = 0.0 ! ! D75 D(19,20,21,24) 59.0028 -DE/DX = 0.0 ! ! D76 D(25,20,21,22) 59.7634 -DE/DX = 0.0 ! ! D77 D(25,20,21,23) 179.9098 -DE/DX = 0.0 ! ! D78 D(25,20,21,24) -59.7247 -DE/DX = 0.0 ! ! D79 D(26,20,21,22) -58.6202 -DE/DX = 0.0 ! ! D80 D(26,20,21,23) 61.5262 -DE/DX = 0.0 ! ! D81 D(26,20,21,24) -178.1083 -DE/DX = 0.0 ! ! D82 D(19,20,25,8) -20.7418 -DE/DX = 0.0 ! ! D83 D(21,20,25,8) 102.8419 -DE/DX = 0.0 ! ! D84 D(26,20,25,8) -136.9349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035062 0.088363 -0.003502 2 6 0 -0.007429 0.032014 1.500452 3 6 0 1.192346 -0.065563 2.196856 4 6 0 1.224340 -0.140459 3.588105 5 6 0 0.019862 -0.122897 4.289072 6 6 0 -1.202533 -0.025150 3.633455 7 6 0 -1.246375 0.057108 2.208938 8 8 0 -2.386233 0.119555 1.572745 9 6 0 -2.500256 -0.026821 4.396235 10 1 0 -3.025998 0.929607 4.308937 11 1 0 -3.183561 -0.784992 4.002837 12 1 0 -2.330256 -0.220398 5.458957 13 1 0 0.030953 -0.188206 5.374550 14 1 0 2.169044 -0.214301 4.115482 15 1 0 2.124937 -0.085932 1.637839 16 1 0 -0.694117 -0.683627 -0.411321 17 1 0 -0.425362 1.043597 -0.369110 18 1 0 0.967201 -0.046950 -0.419299 19 6 0 -3.270895 2.031251 1.156928 20 6 0 -4.399568 1.417996 0.391492 21 6 0 -4.218035 1.462340 -1.124229 22 1 0 -5.057874 0.977728 -1.630878 23 1 0 -4.156064 2.495015 -1.473303 24 1 0 -3.303981 0.939004 -1.415595 25 1 0 -4.462067 0.379342 0.730317 26 1 0 -5.330028 1.912067 0.678575 27 1 0 -2.334425 2.264411 0.689710 28 1 0 -3.344758 2.162090 2.218615 29 35 0 -3.841902 4.478043 0.920787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505263 0.000000 3 C 2.524242 1.390669 0.000000 4 C 3.812885 2.430081 1.393630 0.000000 5 C 4.298121 2.793053 2.399036 1.393712 0.000000 6 C 3.821431 2.445658 2.793008 2.430034 1.390553 7 C 2.522528 1.427434 2.441833 2.836470 2.441867 8 O 2.830819 2.381511 3.637308 4.143129 3.636827 9 C 5.044615 3.821414 4.298148 3.812952 2.524224 10 H 5.315123 4.219600 4.821377 4.441848 3.222642 11 H 5.169773 4.125196 4.788288 4.474038 3.283629 12 H 5.933104 4.596629 4.803540 4.017665 2.627012 13 H 5.385564 3.880542 3.385501 2.148916 1.087497 14 H 4.681422 3.411171 2.158052 1.084456 2.158118 15 H 2.718450 2.140040 1.087494 2.148857 3.385521 16 H 1.093910 2.153731 3.277702 4.468882 4.787262 17 H 1.094749 2.166387 3.229767 4.447814 4.822613 18 H 1.093493 2.154434 2.625891 4.016734 4.803330 19 C 3.948675 3.842547 5.039702 5.552844 5.027899 20 C 4.579614 4.737259 6.060510 6.653981 6.090718 21 C 4.543249 5.163718 6.529649 7.375263 7.055252 22 H 5.354248 6.017192 7.403057 8.243442 7.876585 23 H 4.993490 5.667518 6.973673 7.842979 7.582664 24 H 3.661069 4.493686 5.854563 6.834320 6.687211 25 H 4.496836 4.534042 5.858418 6.385324 5.744969 26 H 5.641613 5.704396 6.982661 7.459086 6.767429 27 H 3.240802 3.325027 4.487580 5.181592 4.919077 28 H 4.493577 4.023772 5.054525 5.296592 4.563839 29 Br 5.883506 5.899692 6.900461 7.356083 6.886742 6 7 8 9 10 6 C 0.000000 7 C 1.427563 0.000000 8 O 2.380885 1.306874 0.000000 9 C 1.505297 2.522604 2.829580 0.000000 10 H 2.166301 2.887614 2.924420 1.094888 0.000000 11 H 2.153665 2.771263 2.712801 1.093842 1.748820 12 H 2.154609 3.437213 3.901455 1.093504 1.768931 13 H 2.139974 3.422403 4.515665 2.718486 3.424907 14 H 3.411109 3.920925 5.227573 4.681488 5.323008 15 H 3.880495 3.422332 4.516317 5.385597 5.890520 16 H 4.129442 2.778387 2.728529 5.177463 5.506453 17 H 4.215062 2.879854 2.910270 5.306552 5.353544 18 H 4.597069 3.437787 3.904035 5.934057 6.265423 19 C 3.826237 3.017060 2.147117 3.914416 3.347948 20 C 4.776403 3.885583 2.671110 4.661851 4.179904 21 C 5.825928 4.681394 3.525938 5.970250 5.587849 22 H 6.601713 5.488101 4.258794 6.623942 6.277916 23 H 6.415104 5.288533 4.248943 6.599457 6.096052 24 H 5.553249 4.260132 3.231707 5.946104 5.731285 25 H 4.383650 3.553988 2.255274 4.177634 3.895075 26 H 5.433262 4.739104 3.560698 5.058447 4.410591 27 H 3.897294 2.892075 2.320095 4.360685 3.919029 28 H 3.372672 2.972248 2.346885 3.201023 2.447462 29 Br 5.882481 5.285903 4.641168 5.845729 4.973596 11 12 13 14 15 11 H 0.000000 12 H 1.779658 0.000000 13 H 3.545540 2.362937 0.000000 14 H 5.384121 4.695600 2.481404 0.000000 15 H 5.853380 5.870926 4.284652 2.481358 0.000000 16 H 5.068767 6.111603 5.852134 5.376792 3.536009 17 H 5.483186 6.260406 5.891960 5.331493 3.436234 18 H 6.109732 6.742196 5.870707 4.694323 2.360866 19 C 4.004754 4.945926 5.797976 6.586993 5.816248 20 C 4.401551 5.713633 6.858591 7.725229 6.810606 21 C 5.692754 7.052210 7.938031 8.429738 7.089391 22 H 6.193462 7.690330 8.736795 9.309668 7.962955 23 H 6.456959 7.665721 8.463089 8.864643 7.469368 24 H 5.687360 7.039305 7.648428 7.866188 6.312456 25 H 3.701303 5.221527 6.486774 7.468827 6.665485 26 H 4.788754 6.033084 7.429902 8.518794 7.777448 27 H 4.582216 5.377734 5.792933 6.177472 5.129227 28 H 3.448874 4.147926 5.184520 6.296614 5.942093 29 Br 6.134492 6.704880 7.523888 8.267747 7.546337 16 17 18 19 20 16 H 0.000000 17 H 1.748518 0.000000 18 H 1.779157 1.769476 0.000000 19 C 4.058294 3.376583 4.976432 0.000000 20 C 4.334939 4.063620 5.621892 1.495285 0.000000 21 C 4.187053 3.889720 5.446243 2.534643 1.527197 22 H 4.825950 4.801725 6.230524 3.474919 2.171907 23 H 4.818366 4.152589 5.815527 2.813666 2.167193 24 H 3.233092 3.064721 4.495298 2.794991 2.166866 25 H 4.078074 4.236149 5.565995 2.080791 1.094308 26 H 5.423760 5.089954 6.685669 2.117323 1.091915 27 H 3.548775 2.501201 4.180075 1.072210 2.251704 28 H 4.694738 4.058352 5.516470 1.072265 2.237114 29 Br 6.190792 5.013183 6.737869 2.523609 3.155160 21 22 23 24 25 21 C 0.000000 22 H 1.094016 0.000000 23 H 1.091839 1.772076 0.000000 24 H 1.092827 1.767481 1.774978 0.000000 25 H 2.161429 2.507647 3.070122 2.501863 0.000000 26 H 2.165383 2.506118 2.519643 3.072013 1.762180 27 H 2.735266 3.802349 2.837282 2.670028 2.842885 28 H 3.525177 4.376765 3.794643 3.834721 2.577130 29 Br 3.663064 4.499088 3.124543 4.274674 4.149727 26 27 28 29 26 H 0.000000 27 H 3.016274 0.000000 28 H 2.524982 1.835427 0.000000 29 Br 2.976142 2.688132 2.700953 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 -1.724157 2.418793 -0.777148 2 6 0 -2.374280 1.078530 -0.560689 3 6 0 -3.504959 0.701016 -1.276935 4 6 0 -4.125131 -0.529077 -1.066074 5 6 0 -3.596076 -1.391980 -0.107987 6 6 0 -2.466509 -1.055709 0.630008 7 6 0 -1.820634 0.199686 0.418431 8 8 0 -0.775793 0.546613 1.122611 9 6 0 -1.912619 -1.984530 1.677107 10 1 0 -0.920831 -2.360482 1.405450 11 1 0 -1.788873 -1.466587 2.632572 12 1 0 -2.569457 -2.846380 1.823842 13 1 0 -4.075167 -2.351665 0.071255 14 1 0 -5.005212 -0.808401 -1.634828 15 1 0 -3.912458 1.386473 -2.016351 16 1 0 -1.619527 2.959449 0.168041 17 1 0 -0.712317 2.320832 -1.183422 18 1 0 -2.307729 3.030017 -1.471105 19 6 0 1.192432 0.044705 0.426701 20 6 0 1.850197 0.765078 1.559963 21 6 0 2.359163 2.158646 1.197676 22 1 0 2.805633 2.648148 2.068264 23 1 0 3.115091 2.098941 0.412106 24 1 0 1.537107 2.786594 0.845291 25 1 0 1.094866 0.836246 2.348583 26 1 0 2.666123 0.149034 1.943409 27 1 0 0.907672 0.552165 -0.473872 28 1 0 0.903969 -0.982566 0.532796 29 35 0 3.223511 -0.764448 -0.833693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8389232 0.2444580 0.2313121 ********************************************************************** 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 -- -482.60997 -62.26458 -56.08281 -56.08124 -56.08123 Alpha occ. eigenvalues -- -18.93687 -10.10940 -10.07933 -10.05503 -10.04748 Alpha occ. eigenvalues -- -10.04623 -10.04619 -10.04396 -10.04394 -10.04112 Alpha occ. eigenvalues -- -10.04110 -10.03905 -8.48286 -6.30890 -6.30393 Alpha occ. eigenvalues -- -6.30390 -2.41996 -2.41861 -2.41860 -2.41464 Alpha occ. eigenvalues -- -2.41463 -0.84553 -0.71750 -0.67759 -0.65708 Alpha occ. eigenvalues -- -0.61964 -0.57966 -0.55775 -0.55334 -0.54565 Alpha occ. eigenvalues -- -0.47269 -0.45211 -0.44801 -0.36877 -0.35739 Alpha occ. eigenvalues -- -0.34656 -0.34000 -0.31336 -0.30968 -0.30436 Alpha occ. eigenvalues -- -0.29224 -0.28671 -0.28177 -0.27754 -0.25565 Alpha occ. eigenvalues -- -0.25059 -0.24242 -0.23927 -0.23161 -0.22176 Alpha occ. eigenvalues -- -0.21430 -0.19377 -0.13176 -0.11757 -0.11210 Alpha occ. eigenvalues -- -0.11074 -0.10527 -0.06495 Alpha virt. eigenvalues -- 0.07697 0.09481 0.10246 0.10573 0.11445 Alpha virt. eigenvalues -- 0.11600 0.12100 0.12932 0.13547 0.13805 Alpha virt. eigenvalues -- 0.14286 0.14479 0.14989 0.15614 0.16427 Alpha virt. eigenvalues -- 0.16988 0.17033 0.17212 0.17287 0.18163 Alpha virt. eigenvalues -- 0.18724 0.19189 0.19714 0.20214 0.20308 Alpha virt. eigenvalues -- 0.20503 0.21073 0.21405 0.22398 0.22765 Alpha virt. eigenvalues -- 0.23822 0.24137 0.24604 0.25178 0.25648 Alpha virt. eigenvalues -- 0.25801 0.26892 0.26962 0.27221 0.27888 Alpha virt. eigenvalues -- 0.28667 0.29214 0.29488 0.29699 0.30200 Alpha virt. eigenvalues -- 0.30321 0.30717 0.31292 0.31699 0.31964 Alpha virt. eigenvalues -- 0.32200 0.32607 0.33419 0.33673 0.34018 Alpha virt. eigenvalues -- 0.34565 0.35029 0.35492 0.36441 0.36948 Alpha virt. eigenvalues -- 0.37330 0.38324 0.38445 0.39134 0.39446 Alpha virt. eigenvalues -- 0.39931 0.40445 0.41448 0.41633 0.42391 Alpha virt. eigenvalues -- 0.42771 0.43513 0.45731 0.45859 0.47116 Alpha virt. eigenvalues -- 0.48491 0.48886 0.49599 0.49829 0.50437 Alpha virt. eigenvalues -- 0.50757 0.51567 0.52311 0.53398 0.53569 Alpha virt. eigenvalues -- 0.53931 0.54495 0.54793 0.55922 0.56613 Alpha virt. eigenvalues -- 0.57248 0.58028 0.59252 0.59792 0.62734 Alpha virt. eigenvalues -- 0.63059 0.63525 0.63808 0.64751 0.64827 Alpha virt. eigenvalues -- 0.65882 0.66003 0.66417 0.66995 0.68485 Alpha virt. eigenvalues -- 0.68883 0.69904 0.69993 0.70492 0.71705 Alpha virt. eigenvalues -- 0.71911 0.73016 0.73964 0.74054 0.74247 Alpha virt. eigenvalues -- 0.75106 0.75208 0.76277 0.76566 0.77105 Alpha virt. eigenvalues -- 0.77892 0.78858 0.79290 0.79983 0.80923 Alpha virt. eigenvalues -- 0.81372 0.81625 0.81906 0.82844 0.84148 Alpha virt. eigenvalues -- 0.84921 0.85264 0.85948 0.86091 0.86610 Alpha virt. eigenvalues -- 0.87315 0.87987 0.89651 0.90205 0.91461 Alpha virt. eigenvalues -- 0.92638 0.93135 0.93655 0.95208 0.95808 Alpha virt. eigenvalues -- 0.96243 0.96907 0.98303 0.98720 1.00346 Alpha virt. eigenvalues -- 1.01031 1.03716 1.04900 1.05831 1.06757 Alpha virt. eigenvalues -- 1.08112 1.10084 1.10222 1.12738 1.12871 Alpha virt. eigenvalues -- 1.16259 1.16827 1.19648 1.20003 1.21319 Alpha virt. eigenvalues -- 1.21652 1.22297 1.22912 1.26038 1.27114 Alpha virt. eigenvalues -- 1.27897 1.28959 1.30188 1.31239 1.32296 Alpha virt. eigenvalues -- 1.33024 1.34277 1.35220 1.35735 1.36889 Alpha virt. eigenvalues -- 1.37409 1.39541 1.41536 1.41711 1.43208 Alpha virt. eigenvalues -- 1.43865 1.44701 1.45056 1.46037 1.46875 Alpha virt. eigenvalues -- 1.48761 1.49855 1.50154 1.51715 1.52911 Alpha virt. eigenvalues -- 1.54124 1.54387 1.56005 1.58081 1.59525 Alpha virt. eigenvalues -- 1.61355 1.61602 1.62439 1.67279 1.69212 Alpha virt. eigenvalues -- 1.71952 1.73172 1.76837 1.81966 1.82576 Alpha virt. eigenvalues -- 1.85355 1.86209 1.87681 1.87974 1.90643 Alpha virt. eigenvalues -- 1.91136 1.91974 1.93410 1.94593 1.97182 Alpha virt. eigenvalues -- 1.98055 1.99185 2.01754 2.02277 2.03519 Alpha virt. eigenvalues -- 2.05337 2.05510 2.07247 2.10617 2.11598 Alpha virt. eigenvalues -- 2.12728 2.13318 2.14336 2.16599 2.17456 Alpha virt. eigenvalues -- 2.19032 2.21705 2.21954 2.22644 2.24831 Alpha virt. eigenvalues -- 2.27757 2.29275 2.32160 2.33858 2.34020 Alpha virt. eigenvalues -- 2.34854 2.35163 2.37706 2.39830 2.41814 Alpha virt. eigenvalues -- 2.42838 2.44745 2.45219 2.45837 2.47188 Alpha virt. eigenvalues -- 2.48130 2.48718 2.49212 2.49833 2.53269 Alpha virt. eigenvalues -- 2.53768 2.56264 2.58429 2.59946 2.61077 Alpha virt. eigenvalues -- 2.67895 2.68833 2.69706 2.76379 2.77327 Alpha virt. eigenvalues -- 2.79009 2.79534 2.80381 2.81427 2.82177 Alpha virt. eigenvalues -- 2.83859 2.84065 2.87755 2.89178 2.89262 Alpha virt. eigenvalues -- 2.90363 2.92246 2.93774 2.97843 2.98256 Alpha virt. eigenvalues -- 2.98983 2.99407 3.01987 3.06230 3.07382 Alpha virt. eigenvalues -- 3.10432 3.11935 3.15984 3.19556 3.21738 Alpha virt. eigenvalues -- 3.22570 3.24435 3.26227 3.30551 3.30942 Alpha virt. eigenvalues -- 3.31824 3.34139 3.34964 3.36318 3.37691 Alpha virt. eigenvalues -- 3.38999 3.39384 3.40590 3.41618 3.42793 Alpha virt. eigenvalues -- 3.43943 3.44529 3.46190 3.48862 3.50640 Alpha virt. eigenvalues -- 3.51239 3.52588 3.53736 3.55665 3.58300 Alpha virt. eigenvalues -- 3.59150 3.61692 3.62582 3.62720 3.63584 Alpha virt. eigenvalues -- 3.64332 3.65799 3.65908 3.70374 3.71180 Alpha virt. eigenvalues -- 3.71714 3.72078 3.73029 3.73731 3.74408 Alpha virt. eigenvalues -- 3.75439 3.76269 3.77490 3.78453 3.79700 Alpha virt. eigenvalues -- 3.81372 3.82424 3.83802 3.88697 3.89366 Alpha virt. eigenvalues -- 3.91927 3.95060 3.96217 3.98617 3.99121 Alpha virt. eigenvalues -- 4.03009 4.07225 4.10153 4.14519 4.18984 Alpha virt. eigenvalues -- 4.19647 4.25317 4.27610 4.28955 4.32217 Alpha virt. eigenvalues -- 4.33517 4.34476 4.34651 4.35018 4.38577 Alpha virt. eigenvalues -- 4.40506 4.47199 4.50653 4.52793 4.63325 Alpha virt. eigenvalues -- 4.71805 4.75748 4.79225 4.98126 4.99932 Alpha virt. eigenvalues -- 5.35277 5.37512 5.60944 6.17728 6.40210 Alpha virt. eigenvalues -- 6.41094 6.44540 6.48250 6.51258 6.95281 Alpha virt. eigenvalues -- 7.08949 7.17634 7.32419 7.45684 7.57461 Alpha virt. eigenvalues -- 7.76390 7.77780 7.88397 23.79650 24.00935 Alpha virt. eigenvalues -- 24.06289 24.07439 24.09238 24.18586 24.21307 Alpha virt. eigenvalues -- 24.24265 24.31251 24.31328 24.40026 48.20854 Alpha virt. eigenvalues -- 50.27325 289.97786 289.99111 290.093441021.02153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.148431 0.242782 -0.275970 -0.058673 0.284510 -0.722816 2 C 0.242782 10.348577 -2.366939 0.829928 -1.047429 0.341726 3 C -0.275970 -2.366939 9.041314 -0.469075 0.728323 -1.445957 4 C -0.058673 0.829928 -0.469075 6.010973 -0.510642 0.993873 5 C 0.284510 -1.047429 0.728323 -0.510642 9.142716 -2.801178 6 C -0.722816 0.341726 -1.445957 0.993873 -2.801178 11.137921 7 C -0.181237 -2.603634 1.130406 -1.067003 1.095916 -2.911837 8 O -0.085724 -0.026259 -0.093382 0.008866 -0.031026 0.080462 9 C -0.149887 -0.715411 0.209293 -0.026286 -0.443445 0.352159 10 H -0.000731 0.021139 0.013605 -0.009696 0.003088 -0.081202 11 H 0.001715 0.012526 -0.009563 0.002408 -0.084448 -0.019184 12 H 0.000442 0.000290 -0.004955 0.018119 0.046314 -0.110702 13 H -0.003854 -0.031161 0.048999 -0.026373 0.301608 -0.004951 14 H 0.002656 0.011680 -0.044219 0.383453 -0.042833 0.011540 15 H 0.029305 -0.021380 0.316936 -0.034354 0.055244 -0.040053 16 H 0.440546 -0.037703 -0.087906 0.001340 -0.007088 0.010464 17 H 0.413988 -0.078361 -0.000570 -0.008565 0.012498 0.027533 18 H 0.405139 -0.098078 0.054824 0.020371 -0.007680 0.000329 19 C -0.024742 0.052903 -0.097175 0.032023 -0.062566 0.235668 20 C 0.033763 -0.032586 0.013096 -0.005099 0.023466 -0.059758 21 C -0.010176 0.047082 0.013691 -0.001898 0.000180 -0.043188 22 H 0.000301 -0.000898 -0.000105 0.000000 -0.000018 -0.000466 23 H 0.000996 -0.005363 -0.000604 -0.000013 0.000140 0.003229 24 H -0.009521 0.018368 0.002953 0.000236 -0.000942 -0.006675 25 H 0.005083 0.009660 -0.000335 0.000096 -0.000999 0.001688 26 H -0.000820 0.000891 -0.000138 0.000084 -0.000566 0.000281 27 H 0.003160 0.030312 0.000239 0.000534 0.000082 0.008210 28 H -0.002838 0.001926 0.005367 -0.000906 -0.000547 0.000071 29 Br -0.004778 0.001378 0.004992 0.000339 0.005636 0.000638 7 8 9 10 11 12 1 C -0.181237 -0.085724 -0.149887 -0.000731 0.001715 0.000442 2 C -2.603634 -0.026259 -0.715411 0.021139 0.012526 0.000290 3 C 1.130406 -0.093382 0.209293 0.013605 -0.009563 -0.004955 4 C -1.067003 0.008866 -0.026286 -0.009696 0.002408 0.018119 5 C 1.095916 -0.031026 -0.443445 0.003088 -0.084448 0.046314 6 C -2.911837 0.080462 0.352159 -0.081202 -0.019184 -0.110702 7 C 11.124431 0.186987 -0.047588 -0.013189 0.025358 0.001962 8 O 0.186987 8.753567 -0.100984 0.002309 -0.004052 0.001120 9 C -0.047588 -0.100984 6.127789 0.422695 0.437299 0.406244 10 H -0.013189 0.002309 0.422695 0.607616 -0.041167 -0.033980 11 H 0.025358 -0.004052 0.437299 -0.041167 0.586427 -0.032424 12 H 0.001962 0.001120 0.406244 -0.033980 -0.032424 0.616026 13 H -0.010958 -0.001289 0.032002 0.000318 0.000415 0.004250 14 H 0.001731 0.000224 0.002369 0.000024 0.000019 -0.000100 15 H 0.003395 -0.001372 -0.003886 -0.000003 -0.000003 0.000002 16 H 0.043375 -0.001741 -0.000242 -0.000000 0.000004 0.000001 17 H -0.009376 0.001759 0.000277 -0.000012 -0.000003 -0.000000 18 H -0.017912 0.000872 0.000757 -0.000000 0.000001 -0.000001 19 C -0.223835 0.107799 -0.025643 -0.006835 0.003224 0.001267 20 C 0.047674 -0.076268 -0.009067 0.003949 -0.004272 0.000081 21 C 0.011040 -0.027240 0.001013 -0.000510 0.000885 -0.000015 22 H 0.000955 -0.000049 0.000037 -0.000001 -0.000000 -0.000000 23 H 0.002077 -0.000521 -0.000159 -0.000000 0.000001 -0.000000 24 H -0.004524 0.004104 0.001127 0.000002 -0.000004 -0.000000 25 H -0.006338 -0.024657 0.002171 -0.000262 0.000650 -0.000010 26 H -0.000897 0.005344 0.000579 0.000015 -0.000003 -0.000001 27 H -0.034522 -0.037498 -0.001904 -0.000177 0.000055 -0.000003 28 H -0.000562 -0.033487 0.000982 0.001701 0.000616 -0.000153 29 Br -0.017809 0.025876 -0.001011 0.000776 -0.000272 -0.000015 13 14 15 16 17 18 1 C -0.003854 0.002656 0.029305 0.440546 0.413988 0.405139 2 C -0.031161 0.011680 -0.021380 -0.037703 -0.078361 -0.098078 3 C 0.048999 -0.044219 0.316936 -0.087906 -0.000570 0.054824 4 C -0.026373 0.383453 -0.034354 0.001340 -0.008565 0.020371 5 C 0.301608 -0.042833 0.055244 -0.007088 0.012498 -0.007680 6 C -0.004951 0.011540 -0.040053 0.010464 0.027533 0.000329 7 C -0.010958 0.001731 0.003395 0.043375 -0.009376 -0.017912 8 O -0.001289 0.000224 -0.001372 -0.001741 0.001759 0.000872 9 C 0.032002 0.002369 -0.003886 -0.000242 0.000277 0.000757 10 H 0.000318 0.000024 -0.000003 -0.000000 -0.000012 -0.000000 11 H 0.000415 0.000019 -0.000003 0.000004 -0.000003 0.000001 12 H 0.004250 -0.000100 0.000002 0.000001 -0.000000 -0.000001 13 H 0.653735 -0.006599 -0.000818 -0.000002 -0.000002 0.000002 14 H -0.006599 0.643724 -0.006633 0.000018 0.000023 -0.000100 15 H -0.000818 -0.006633 0.653710 0.000410 0.000289 0.004349 16 H -0.000002 0.000018 0.000410 0.587182 -0.041119 -0.032491 17 H -0.000002 0.000023 0.000289 -0.041119 0.604439 -0.033426 18 H 0.000002 -0.000100 0.004349 -0.032491 -0.033426 0.616965 19 C 0.000257 0.000004 0.000068 0.002548 -0.004431 0.000666 20 C -0.000189 0.000013 -0.000014 -0.001990 0.003907 -0.000613 21 C 0.000001 -0.000000 0.000007 0.001029 -0.002113 0.000433 22 H -0.000000 0.000000 0.000000 0.000004 0.000008 -0.000001 23 H 0.000000 0.000000 -0.000000 -0.000003 -0.000046 -0.000002 24 H 0.000000 -0.000000 -0.000000 0.000196 0.000810 0.000061 25 H -0.000000 0.000000 -0.000000 0.000102 -0.000141 -0.000001 26 H 0.000000 -0.000000 0.000000 -0.000002 0.000018 0.000000 27 H -0.000003 0.000000 0.000004 0.000502 0.000399 -0.000074 28 H 0.000006 0.000000 -0.000003 0.000009 -0.000089 0.000001 29 Br 0.000009 -0.000001 0.000002 -0.000253 0.000595 -0.000027 19 20 21 22 23 24 1 C -0.024742 0.033763 -0.010176 0.000301 0.000996 -0.009521 2 C 0.052903 -0.032586 0.047082 -0.000898 -0.005363 0.018368 3 C -0.097175 0.013096 0.013691 -0.000105 -0.000604 0.002953 4 C 0.032023 -0.005099 -0.001898 0.000000 -0.000013 0.000236 5 C -0.062566 0.023466 0.000180 -0.000018 0.000140 -0.000942 6 C 0.235668 -0.059758 -0.043188 -0.000466 0.003229 -0.006675 7 C -0.223835 0.047674 0.011040 0.000955 0.002077 -0.004524 8 O 0.107799 -0.076268 -0.027240 -0.000049 -0.000521 0.004104 9 C -0.025643 -0.009067 0.001013 0.000037 -0.000159 0.001127 10 H -0.006835 0.003949 -0.000510 -0.000001 -0.000000 0.000002 11 H 0.003224 -0.004272 0.000885 -0.000000 0.000001 -0.000004 12 H 0.001267 0.000081 -0.000015 -0.000000 -0.000000 -0.000000 13 H 0.000257 -0.000189 0.000001 -0.000000 0.000000 0.000000 14 H 0.000004 0.000013 -0.000000 0.000000 0.000000 -0.000000 15 H 0.000068 -0.000014 0.000007 0.000000 -0.000000 -0.000000 16 H 0.002548 -0.001990 0.001029 0.000004 -0.000003 0.000196 17 H -0.004431 0.003907 -0.002113 0.000008 -0.000046 0.000810 18 H 0.000666 -0.000613 0.000433 -0.000001 -0.000002 0.000061 19 C 5.377797 0.053847 -0.110667 0.035679 -0.017333 -0.038381 20 C 0.053847 5.256711 0.106541 -0.038111 -0.030019 -0.059569 21 C -0.110667 0.106541 5.346442 0.371545 0.418459 0.463408 22 H 0.035679 -0.038111 0.371545 0.621801 -0.029792 -0.033151 23 H -0.017333 -0.030019 0.418459 -0.029792 0.539122 -0.032553 24 H -0.038381 -0.059569 0.463408 -0.033151 -0.032553 0.573158 25 H -0.086431 0.494039 -0.055851 -0.005880 0.007050 -0.006184 26 H -0.028181 0.368189 -0.002585 -0.005867 -0.005170 0.007686 27 H 0.449164 -0.059211 0.005519 -0.000385 0.000336 0.003253 28 H 0.413347 -0.023597 0.009740 -0.000399 0.000003 0.000249 29 Br 0.109670 -0.002561 -0.056500 0.000058 0.010527 -0.000895 25 26 27 28 29 1 C 0.005083 -0.000820 0.003160 -0.002838 -0.004778 2 C 0.009660 0.000891 0.030312 0.001926 0.001378 3 C -0.000335 -0.000138 0.000239 0.005367 0.004992 4 C 0.000096 0.000084 0.000534 -0.000906 0.000339 5 C -0.000999 -0.000566 0.000082 -0.000547 0.005636 6 C 0.001688 0.000281 0.008210 0.000071 0.000638 7 C -0.006338 -0.000897 -0.034522 -0.000562 -0.017809 8 O -0.024657 0.005344 -0.037498 -0.033487 0.025876 9 C 0.002171 0.000579 -0.001904 0.000982 -0.001011 10 H -0.000262 0.000015 -0.000177 0.001701 0.000776 11 H 0.000650 -0.000003 0.000055 0.000616 -0.000272 12 H -0.000010 -0.000001 -0.000003 -0.000153 -0.000015 13 H -0.000000 0.000000 -0.000003 0.000006 0.000009 14 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 15 H -0.000000 0.000000 0.000004 -0.000003 0.000002 16 H 0.000102 -0.000002 0.000502 0.000009 -0.000253 17 H -0.000141 0.000018 0.000399 -0.000089 0.000595 18 H -0.000001 0.000000 -0.000074 0.000001 -0.000027 19 C -0.086431 -0.028181 0.449164 0.413347 0.109670 20 C 0.494039 0.368189 -0.059211 -0.023597 -0.002561 21 C -0.055851 -0.002585 0.005519 0.009740 -0.056500 22 H -0.005880 -0.005867 -0.000385 -0.000399 0.000058 23 H 0.007050 -0.005170 0.000336 0.000003 0.010527 24 H -0.006184 0.007686 0.003253 0.000249 -0.000895 25 H 0.572858 -0.041284 0.002381 -0.002306 0.006119 26 H -0.041284 0.602980 0.005735 -0.002803 -0.009073 27 H 0.002381 0.005735 0.526868 -0.025401 -0.039228 28 H -0.002306 -0.002803 -0.025401 0.530659 -0.036992 29 Br 0.006119 -0.009073 -0.039228 -0.036992 35.636717 Mulliken charges: 1 1 C -0.481049 2 C 1.094037 3 C -0.687145 4 C -0.084060 5 C -0.658314 6 C 1.042176 7 C -0.524085 8 O -0.633740 9 C -0.471278 10 H 0.110529 11 H 0.123791 12 H 0.086241 13 H 0.044599 14 H 0.043007 15 H 0.044799 16 H 0.122812 17 H 0.111711 18 H 0.085637 19 C -0.149714 20 C -0.002353 21 C -0.486271 22 H 0.084734 23 H 0.139637 24 H 0.116790 25 H 0.128782 26 H 0.105586 27 H 0.161652 28 H 0.165405 29 Br -0.633917 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.160888 2 C 1.094037 3 C -0.642346 4 C -0.041053 5 C -0.613715 6 C 1.042176 7 C -0.524085 8 O -0.633740 9 C -0.150717 19 C 0.177343 20 C 0.232014 21 C -0.145110 29 Br -0.633917 Electronic spatial extent (au): = 4805.2126 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3880 Y= 1.3922 Z= 1.5519 Tot= 3.1700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -148.6542 YY= -104.6630 ZZ= -106.4126 XY= 7.0337 XZ= 8.9621 YZ= -4.3956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7443 YY= 15.2469 ZZ= 13.4973 XY= 7.0337 XZ= 8.9621 YZ= -4.3956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.6282 YYY= -22.2560 ZZZ= -14.0557 XYY= 27.8556 XXY= 16.3158 XXZ= 22.1844 XZZ= 34.8331 YZZ= -2.3229 YYZ= -5.4121 XYZ= -4.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5056.3718 YYYY= -1239.9236 ZZZZ= -823.5093 XXXY= 13.9983 XXXZ= 16.0057 YYYX= -67.8825 YYYZ= 18.6159 ZZZX= -70.9019 ZZZY= 18.2194 XXYY= -971.5598 XXZZ= -902.5297 YYZZ= -345.5030 XXYZ= -19.8013 YYXZ= -25.0788 ZZXY= -30.5911 N-N= 1.035180516292D+03 E-N=-9.415079083282D+03 KE= 3.073310589371D+03 B after Tr= 0.053576 -0.129308 0.027568 Rot= 0.999914 -0.000435 -0.000446 0.013083 Ang= -1.50 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,1,B18,2,A17,3,D16,0 C,19,B19,1,A18,2,D17,0 C,20,B20,19,A19,1,D18,0 H,21,B21,20,A20,19,D19,0 H,21,B22,20,A21,19,D20,0 H,21,B23,20,A22,19,D21,0 H,20,B24,19,A23,21,D22,0 H,20,B25,19,A24,21,D23,0 H,19,B26,20,A25,21,D24,0 H,8,B27,20,A26,21,D25,0 Br,19,B28,2,A27,3,D26,0 Variables: B1=1.50526329 B2=1.39066868 B3=1.39363045 B4=1.39371155 B5=1.39055331 B6=1.42743384 B7=1.30687387 B8=1.50529711 B9=1.09488801 B10=1.09384239 B11=1.09350429 B12=1.08749715 B13=1.08445606 B14=1.08749368 B15=1.09390957 B16=1.09474904 B17=1.09349341 B18=3.94867457 B19=1.49528469 B20=1.52719699 B21=1.09401563 B22=1.09183883 B23=1.09282658 B24=1.09430845 B25=1.09191479 B26=1.07220976 B27=2.34688509 B28=2.52360935 A1=121.25162686 A2=121.56666709 A3=118.78820131 A4=121.56521977 A5=120.09895554 A6=121.08115716 A7=118.63560216 A8=111.87556032 A9=110.92018071 A10=111.01650082 A11=118.93328508 A12=120.60608722 A13=119.50301678 A14=110.92374312 A15=111.89355636 A16=111.0055096 A17=74.92041228 A18=105.44559977 A19=113.98027478 A20=110.82514849 A21=110.58022413 A22=110.49526018 A23=105.89529366 A24=108.84743916 A25=121.69422154 A26=52.46758884 A27=134.82832184 D1=-178.9226232 D2=0.31158773 D3=-0.37429488 D4=-0.0222589 D5=-178.52391891 D6=-178.84132358 D7=-66.62066474 D8=51.59896666 D9=172.82251972 D10=-179.77548539 D11=-179.88459203 D12=-179.53915553 D13=126.20557935 D14=-115.58763606 D15=5.04953108 D16=-152.07080062 D17=-128.4901826 D18=-56.73779806 D19=178.49090917 D20=-61.36272707 D21=59.00275902 D22=121.02794527 D23=-123.74914297 D24=-13.43757139 D25=134.49965722 D26=50.19086276 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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)\ \C11H16OBr(-1) SN2 TS 1-bromopropane and 2,6-dimethylphenoxide\\-1,1\C ,-0.0350615532,0.0883632414,-0.0035023295\C,-0.0074293311,0.0320139385 ,1.5004520517\C,1.1923455398,-0.0655628514,2.196855971\C,1.2243399328, -0.1404585615,3.5881046302\C,0.0198617743,-0.1228974862,4.289072441\C, -1.2025334159,-0.0251497395,3.633455262\C,-1.2463745132,0.0571078099,2 .2089381103\O,-2.3862330947,0.1195548184,1.5727446667\C,-2.5002559887, -0.0268208761,4.3962348714\H,-3.0259984363,0.9296067258,4.3089372461\H ,-3.1835608436,-0.7849923474,4.0028372866\H,-2.3302559039,-0.220398334 4,5.4589574911\H,0.03095313,-0.1882058055,5.3745501473\H,2.1690439768, -0.2143010301,4.1154816368\H,2.1249371547,-0.085931559,1.6378385382\H, -0.6941167908,-0.6836268229,-0.4113205199\H,-0.4253618791,1.0435972384 ,-0.3691102155\H,0.9672014965,-0.0469500298,-0.4192990885\C,-3.2708952 23,2.0312509003,1.1569281268\C,-4.399568098,1.4179963921,0.3914918166\ C,-4.218035366,1.4623395204,-1.1242292033\H,-5.0578742098,0.9777279919 ,-1.6308775863\H,-4.1560636956,2.4950151366,-1.4733031276\H,-3.3039807 808,0.9390037814,-1.4155947075\H,-4.4620667593,0.3793422121,0.73031683 18\H,-5.3300280827,1.9120666396,0.6785749247\H,-2.334424676,2.26441105 16,0.6897097302\H,-3.3447578175,2.1620904559,2.21861475\Br,-3.84190234 36,4.4780432171,0.9207874867\\Version=ES64L-G16RevC.01\State=1-A\HF=-3 078.3870592\RMSD=3.084e-09\RMSF=6.517e-06\Dipole=0.275678,-1.2155191,- 0.0447359\Quadrupole=2.3952646,-12.4253638,10.0300992,14.4157729,-6.57 41534,6.6314127\PG=C01 [X(C11H16Br1O1)]\\@ The archive entry for this job was punched. Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 17 hours 45 minutes 18.2 seconds. Elapsed time: 0 days 1 hours 7 minutes 6.5 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 8 16:46:46 2026.